#  Bonds defined by QM have a sigma of 0.030
#  Angles defined by QM have a sigma of 3.0
# Number of restraints found:
# Bond lengths
#     lengths/sigmas set by mogul                45
#     bonds to hydrogen set to neutron values    43
#     bonds lengths set by partial QM             4
# Bond Angles
#     angles/sigmas set by mogul                 59
#     non-H angles set by partial QM             14
#     H bond angles set by partial QM            98
# Trigonal planes (atoms bonded to 3 others that are held flat)
#     trigonal atoms from 3 mogul bond angles     8
#     atoms NOT trigonal from 3 mogul angles      0
#     trigonal atoms from partial QM              6
#     atoms not trigonal from partial QM          0
# Torsions and 1-4 planes                                      
#     bonds where mogul states cis/trans          3
#     bonds mogul indicates flat                  4
#     bonds mogul indicates 3-fold staggered      1
#     bonds mogul indicates not flat              0
#     in flat 5/6 membered rings after PQM        0
#     other flat bonds after partial QM           4
#     sp3-sp3 set 3-fold staggered by QM          6
#     All other torsions (unrestrained)          25
# Mogul version used: /home/software/xtal/CSD/2012/20120127/csd/as533be
# BUSTER-KEYWORD TRUSTTORS TRUSTCOORD
# Coordinates generated from this CIF by gelly
# GEN: Generated by GRADE 1.1.1 from mol2 file upload.mol2 using mogul+qm
data_comp_list
# 
# 
# 
# 
_chem_comp.id                  SEI 
_chem_comp.three_letter_code   SEI 
_chem_comp.name                XXX 
_chem_comp.group               rhubarb 
_chem_comp.number_atoms_all    90 
_chem_comp.number_atoms_nh     47 
_chem_comp.desc_level          . 
# 
data_comp_SEI
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.type_energy 
_chem_comp_atom.partial_charge 
_chem_comp_atom.x 
_chem_comp_atom.y 
_chem_comp_atom.z 
SEI O81  O O    -0.270 0.927  1.598  1.696  
SEI C27  C C    0.245  1.633  1.520  0.694  
SEI C19  C CR6  0.037  2.885  0.701  0.692  
SEI C18  C CR16 -0.049 4.000  1.112  1.414  
SEI H182 H HCR  0.062  3.920  1.954  2.100  
SEI C17  C CR16 -0.049 5.211  0.459  1.273  
SEI H171 H HCR  0.062  6.085  0.812  1.818  
SEI C22  C CR6  0.037  5.325  -0.651 0.442  
SEI C21  C CR16 -0.049 4.188  -1.113 -0.212 
SEI H211 H HCR  0.062  4.256  -1.995 -0.847 
SEI C20  C CR16 -0.049 2.977  -0.461 -0.066 
SEI H201 H HCR  0.062  2.083  -0.861 -0.544 
SEI C15  C C    0.247  6.650  -1.309 0.230  
SEI O16  O O    -0.270 7.469  -0.786 -0.503 
SEI N4   N N    -0.293 6.894  -2.485 0.845  
SEI C3   C CH2  0.038  5.958  -3.164 1.747  
SEI H32  H HCH2 0.049  5.359  -3.852 1.152  
SEI H31  H HCH2 0.049  5.227  -2.503 2.210  
SEI C5   C CH2  0.038  8.130  -3.254 0.656  
SEI H51  H HCH2 0.049  8.796  -2.766 -0.055 
SEI H52  H HCH2 0.049  7.886  -4.195 0.165  
SEI C6   C CH2  0.064  8.853  -3.405 1.973  
SEI H61  H HCH2 0.058  9.533  -2.568 2.129  
SEI H62  H HCH2 0.058  9.460  -4.308 2.014  
SEI O1   O O2   -0.377 7.968  -3.310 3.088  
SEI C2   C CH2  0.064  6.727  -3.937 2.785  
SEI H22  H HCH2 0.058  6.243  -4.013 3.758  
SEI H21  H HCH2 0.058  6.902  -4.965 2.470  
SEI N28  N NH1  -0.300 1.329  2.156  -0.446 
SEI H281 H HNH1 0.150  0.522  1.902  -1.006 
SEI C29  C CH1  0.102  2.137  3.252  -0.951 
SEI H291 H HCH1 0.060  3.075  3.253  -0.398 
SEI C30  C CH1  -0.020 2.525  3.033  -2.426 
SEI H301 H HCH1 0.032  1.607  3.062  -3.011 
SEI C35  C CH3  -0.060 3.179  1.675  -2.635 
SEI H353 H HCH3 0.023  3.980  1.451  -1.932 
SEI H352 H HCH3 0.023  2.468  0.856  -2.544 
SEI H351 H HCH3 0.023  3.586  1.588  -3.641 
SEI C31  C CH3  -0.060 3.432  4.143  -2.943 
SEI H313 H HCH3 0.023  2.943  5.114  -3.001 
SEI H312 H HCH3 0.023  4.321  4.275  -2.328 
SEI H311 H HCH3 0.023  3.766  3.909  -3.953 
SEI C40  C C    0.237  1.320  4.538  -0.799 
SEI O42  O O    -0.273 0.170  4.572  -1.199 
SEI N54  N N    -0.288 1.893  5.605  -0.211 
SEI C45  C CH2  0.016  3.233  5.696  0.387  
SEI H451 H HCH2 0.047  3.977  5.908  -0.380 
SEI H452 H HCH2 0.047  3.578  4.779  0.861  
SEI C46  C CH2  -0.035 3.087  6.817  1.376  
SEI H461 H HCH2 0.028  4.039  7.298  1.597  
SEI H462 H HCH2 0.028  2.734  6.463  2.343  
SEI C47  C CH2  -0.024 2.102  7.761  0.729  
SEI H472 H HCH2 0.029  2.599  8.501  0.104  
SEI H471 H HCH2 0.029  1.560  8.349  1.468  
SEI C44  C CH1  0.102  1.147  6.864  -0.074 
SEI H441 H HCH1 0.060  0.220  6.675  0.466  
SEI C52  C C    0.234  0.825  7.495  -1.427 
SEI O58  O O    -0.274 1.602  7.375  -2.372 
SEI N53  N NH1  -0.305 -0.326 8.172  -1.501 
SEI H531 H HNH1 0.149  -0.956 8.266  -0.711 
SEI C59  C CH1  0.086  -0.724 8.815  -2.751 
SEI H591 H HCH1 0.056  0.076  8.819  -3.489 
SEI C61  C CH1  -0.023 -1.898 7.971  -3.365 
SEI H611 H HCH1 0.032  -2.732 7.999  -2.667 
SEI C66  C CH3  -0.061 -1.511 6.507  -3.544 
SEI H663 H HCH3 0.023  -0.462 6.388  -3.810 
SEI H662 H HCH3 0.023  -1.656 5.916  -2.642 
SEI H661 H HCH3 0.023  -2.097 6.007  -4.315 
SEI C62  C CH3  -0.061 -2.403 8.552  -4.681 
SEI H623 H HCH3 0.023  -3.052 9.413  -4.531 
SEI H622 H HCH3 0.023  -1.604 8.869  -5.350 
SEI H621 H HCH3 0.023  -3.001 7.838  -5.245 
SEI C71  C CT   0.261  -1.038 10.348 -2.491 
SEI O74  O OH1  -0.359 -2.270 10.424 -1.843 
SEI H741 H HOH1 0.213  -2.459 11.336 -1.497 
SEI C73  C CT   0.395  0.090  11.134 -1.605 
SEI F76  F F    -0.190 0.325  10.510 -0.436 
SEI C77  C CT   0.460  1.464  11.341 -2.271 
SEI F80  F F    -0.165 1.351  11.977 -3.431 
SEI F79  F F    -0.165 2.070  10.183 -2.507 
SEI F78  F F    -0.165 2.269  12.061 -1.498 
SEI F75  F F    -0.190 -0.379 12.362 -1.315 
SEI OG   O O2   -0.343 -0.976 10.965 -3.739 
SEI CB   C CH2  0.048  -1.860 12.023 -4.161 
SEI HB1  H HCH2 0.056  -1.674 12.914 -3.562 
SEI HB2  H HCH2 0.056  -2.901 11.743 -4.014 
SEI CA   C CH3  -0.041 -1.610 12.290 -5.590 
SEI HA3  H HCH3 0.025  -0.599 12.640 -5.793 
SEI HA2  H HCH3 0.025  -1.741 11.412 -6.221 
SEI HA1  H HCH3 0.025  -2.291 13.047 -5.977 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.type 
_chem_comp_bond.value_dist 
_chem_comp_bond.value_dist_esd 
SEI HA2  CA   single   1.089 0.010 
SEI HA3  CA   single   1.089 0.010 
SEI HA1  CA   single   1.089 0.010 
SEI CA   CB   single   1.473 0.048 
SEI H622 C62  single   1.089 0.010 
SEI H621 C62  single   1.089 0.010 
SEI C62  H623 single   1.089 0.010 
SEI C62  C61  single   1.522 0.021 
SEI H663 C66  single   1.089 0.010 
SEI H661 C66  single   1.089 0.010 
SEI CB   OG   single   1.434 0.032 
SEI CB   HB2  single   1.089 0.010 
SEI CB   HB1  single   1.089 0.010 
SEI OG   C71  single   1.382 0.030 
SEI F80  C77  single   1.328 0.014 
SEI C66  C61  single   1.522 0.021 
SEI C66  H662 single   1.089 0.010 
SEI H591 C59  single   1.089 0.010 
SEI C61  C59  single   1.555 0.030 
SEI C61  H611 single   1.089 0.010 
SEI H351 C35  single   1.089 0.010 
SEI H311 C31  single   1.089 0.010 
SEI C59  C71  single   1.568 0.030 
SEI C59  N53  single   1.459 0.008 
SEI C71  O74  single   1.391 0.017 
SEI C71  C73  single   1.618 0.030 
SEI F79  C77  single   1.328 0.014 
SEI C77  F78  single   1.328 0.014 
SEI C77  C73  single   1.539 0.014 
SEI H301 C30  single   1.089 0.010 
SEI C35  H352 single   1.089 0.010 
SEI C35  H353 single   1.089 0.010 
SEI C35  C30  single   1.522 0.021 
SEI H313 C31  single   1.089 0.010 
SEI O58  C52  double   1.228 0.012 
SEI C31  C30  single   1.522 0.021 
SEI C31  H312 single   1.089 0.010 
SEI O74  H741 single   0.993 0.010 
SEI C73  F75  single   1.346 0.026 
SEI C73  F76  single   1.346 0.026 
SEI C30  C29  single   1.540 0.012 
SEI N53  C52  single   1.336 0.011 
SEI N53  H531 single   1.015 0.010 
SEI C52  C44  single   1.526 0.012 
SEI H211 C21  single   1.089 0.010 
SEI H201 C20  single   1.089 0.010 
SEI O42  C40  double   1.217 0.013 
SEI H451 C45  single   1.089 0.010 
SEI C29  C40  single   1.529 0.010 
SEI C29  N28  single   1.451 0.012 
SEI C29  H291 single   1.089 0.010 
SEI C40  N54  single   1.343 0.010 
SEI C21  C20  aromatic 1.382 0.010 
SEI C21  C22  aromatic 1.390 0.010 
SEI H52  C5   single   1.089 0.010 
SEI C20  C19  aromatic 1.390 0.010 
SEI O16  C15  double   1.217 0.014 
SEI N54  C44  single   1.465 0.012 
SEI N54  C45  single   1.471 0.011 
SEI C44  H441 single   1.089 0.010 
SEI C44  C47  single   1.532 0.013 
SEI H51  C5   single   1.089 0.010 
SEI N28  H281 single   1.015 0.010 
SEI N28  C27  single   1.339 0.011 
SEI H472 C47  single   1.089 0.010 
SEI C15  C22  single   1.494 0.010 
SEI C15  N4   single   1.346 0.011 
SEI H32  C3   single   1.089 0.010 
SEI C45  H452 single   1.089 0.010 
SEI C45  C46  single   1.513 0.021 
SEI C22  C17  aromatic 1.390 0.010 
SEI C5   N4   single   1.466 0.011 
SEI C5   C6   single   1.506 0.016 
SEI C19  C27  single   1.495 0.010 
SEI C19  C18  aromatic 1.390 0.010 
SEI C27  O81  double   1.228 0.012 
SEI N4   C3   single   1.466 0.011 
SEI C47  C46  single   1.516 0.029 
SEI C47  H471 single   1.089 0.010 
SEI C3   H31  single   1.089 0.010 
SEI C3   C2   single   1.506 0.016 
SEI C17  C18  aromatic 1.382 0.010 
SEI C17  H171 single   1.089 0.010 
SEI C18  H182 single   1.089 0.010 
SEI H461 C46  single   1.089 0.010 
SEI C46  H462 single   1.089 0.010 
SEI H62  C6   single   1.089 0.010 
SEI C6   H61  single   1.089 0.010 
SEI C6   O1   single   1.422 0.017 
SEI H21  C2   single   1.089 0.010 
SEI C2   O1   single   1.422 0.017 
SEI C2   H22  single   1.089 0.010 
loop_
_chem_comp_angle.comp_id 
_chem_comp_angle.atom_id_1 
_chem_comp_angle.atom_id_2 
_chem_comp_angle.atom_id_3 
_chem_comp_angle.value_angle 
_chem_comp_angle.value_angle_esd 
SEI N28  C27 C19  116.8 1.1 
SEI N28  C27 O81  122.4 1.2 
SEI C19  C27 O81  121.3 1.0 
SEI C20  C19 C27  120.6 2.8 
SEI C20  C19 C18  118.7 1.0 
SEI C27  C19 C18  120.6 2.8 
SEI C19  C18 C17  120.8 0.9 
SEI C19  C18 H182 119.7 3.0 
SEI C17  C18 H182 119.4 3.0 
SEI C22  C17 C18  120.8 0.9 
SEI C22  C17 H171 119.3 3.0 
SEI C18  C17 H171 120.0 3.0 
SEI C21  C22 C15  120.2 2.4 
SEI C21  C22 C17  118.7 1.0 
SEI C15  C22 C17  120.2 2.4 
SEI H211 C21 C20  119.9 3.0 
SEI H211 C21 C22  119.5 3.0 
SEI C20  C21 C22  120.8 0.9 
SEI H201 C20 C21  120.2 3.0 
SEI H201 C20 C19  119.6 3.0 
SEI C21  C20 C19  120.8 0.9 
SEI O16  C15 C22  120.7 1.5 
SEI O16  C15 N4   122.2 1.1 
SEI C22  C15 N4   118.7 1.1 
SEI C15  N4  C5   123.2 2.9 
SEI C15  N4  C3   123.2 2.9 
SEI C5   N4  C3   112.4 1.9 
SEI H32  C3  N4   108.1 3.0 
SEI H32  C3  H31  104.3 3.0 
SEI N4   C3  H31  113.2 3.0 
SEI H32  C3  C2   109.5 3.0 
SEI N4   C3  C2   109.7 1.1 
SEI H31  C3  C2   111.8 3.0 
SEI H52  C5  H51  103.7 3.0 
SEI H52  C5  N4   109.0 3.0 
SEI H51  C5  N4   110.3 3.0 
SEI H52  C5  C6   114.6 3.0 
SEI H51  C5  C6   109.3 3.0 
SEI N4   C5  C6   109.7 1.1 
SEI C5   C6  H62  112.5 3.0 
SEI C5   C6  H61  110.6 3.0 
SEI H62  C6  H61  106.6 3.0 
SEI C5   C6  O1   111.6 1.1 
SEI H62  C6  O1   111.9 3.0 
SEI H61  C6  O1   103.2 3.0 
SEI C6   O1  C2   109.8 1.2 
SEI C3   C2  H21  111.2 3.0 
SEI C3   C2  O1   111.6 1.1 
SEI H21  C2  O1   109.2 3.0 
SEI C3   C2  H22  115.3 3.0 
SEI H21  C2  H22  105.6 3.0 
SEI O1   C2  H22  103.4 3.0 
SEI C29  N28 H281 116.3 3.0 
SEI C29  N28 C27  121.4 1.6 
SEI H281 N28 C27  122.2 3.0 
SEI C30  C29 C40  110.6 1.5 
SEI C30  C29 N28  111.6 1.7 
SEI C40  C29 N28  107.9 1.8 
SEI C30  C29 H291 106.4 3.0 
SEI C40  C29 H291 112.6 3.0 
SEI N28  C29 H291 107.5 3.0 
SEI H301 C30 C35  108.2 3.0 
SEI H301 C30 C31  107.5 3.0 
SEI C35  C30 C31  110.5 1.5 
SEI H301 C30 C29  107.3 3.0 
SEI C35  C30 C29  111.4 1.7 
SEI C31  C30 C29  111.4 1.7 
SEI H351 C35 H352 105.2 3.0 
SEI H351 C35 H353 107.7 3.0 
SEI H352 C35 H353 105.5 3.0 
SEI H351 C35 C30  110.8 3.0 
SEI H352 C35 C30  112.4 3.0 
SEI H353 C35 C30  114.6 3.0 
SEI H311 C31 H313 106.6 3.0 
SEI H311 C31 C30  110.2 3.0 
SEI H313 C31 C30  113.1 3.0 
SEI H311 C31 H312 107.5 3.0 
SEI H313 C31 H312 106.7 3.0 
SEI C30  C31 H312 112.5 3.0 
SEI O42  C40 C29  120.4 1.5 
SEI O42  C40 N54  121.6 1.0 
SEI C29  C40 N54  118.1 1.4 
SEI C40  N54 C44  121.0 2.9 
SEI C40  N54 C45  126.2 3.0 
SEI C44  N54 C45  111.9 1.1 
SEI H451 C45 N54  110.2 3.0 
SEI H451 C45 H452 104.8 3.0 
SEI N54  C45 H452 113.5 3.0 
SEI H451 C45 C46  112.5 3.0 
SEI N54  C45 C46  103.4 1.0 
SEI H452 C45 C46  113.4 3.0 
SEI C45  C46 C47  104.8 2.0 
SEI C45  C46 H461 112.3 3.0 
SEI C47  C46 H461 112.5 3.0 
SEI C45  C46 H462 111.6 3.0 
SEI C47  C46 H462 111.8 3.0 
SEI H461 C46 H462 104.3 3.0 
SEI C44  C47 H472 112.0 3.0 
SEI C44  C47 C46  104.0 1.4 
SEI H472 C47 C46  111.8 3.0 
SEI C44  C47 H471 111.0 3.0 
SEI H472 C47 H471 104.4 3.0 
SEI C46  C47 H471 111.9 3.0 
SEI C52  C44 N54  112.3 2.3 
SEI C52  C44 H441 109.5 3.0 
SEI N54  C44 H441 109.7 3.0 
SEI C52  C44 C47  111.5 1.7 
SEI N54  C44 C47  103.0 0.8 
SEI H441 C44 C47  112.1 3.0 
SEI O58  C52 N53  123.2 1.2 
SEI O58  C52 C44  120.8 1.7 
SEI N53  C52 C44  116.0 1.6 
SEI C59  N53 C52  117.8 3.0 
SEI C59  N53 H531 118.3 3.0 
SEI C52  N53 H531 123.3 3.0 
SEI H591 C59 C61  107.4 3.0 
SEI H591 C59 C71  105.1 3.0 
SEI C61  C59 C71  114.6 3.0 
SEI H591 C59 N53  111.4 3.0 
SEI C61  C59 N53  108.2 3.0 
SEI C71  C59 N53  110.1 3.0 
SEI C62  C61 C66  110.5 1.5 
SEI C62  C61 C59  111.9 2.8 
SEI C66  C61 C59  111.9 2.8 
SEI C62  C61 H611 107.4 3.0 
SEI C66  C61 H611 107.9 3.0 
SEI C59  C61 H611 108.3 3.0 
SEI H663 C66 H661 107.2 3.0 
SEI H663 C66 C61  112.2 3.0 
SEI H661 C66 C61  112.2 3.0 
SEI H663 C66 H662 105.6 3.0 
SEI H661 C66 H662 105.8 3.0 
SEI C61  C66 H662 113.4 3.0 
SEI H622 C62 H621 106.0 3.0 
SEI H622 C62 H623 107.1 3.0 
SEI H621 C62 H623 105.5 3.0 
SEI H622 C62 C61  113.5 3.0 
SEI H621 C62 C61  111.7 3.0 
SEI H623 C62 C61  112.5 3.0 
SEI OG   C71 C59  105.9 3.0 
SEI OG   C71 O74  115.0 3.0 
SEI C59  C71 O74  108.4 3.0 
SEI OG   C71 C73  103.8 3.0 
SEI C59  C71 C73  113.8 3.0 
SEI O74  C71 C73  110.0 3.0 
SEI C71  O74 H741 111.7 3.0 
SEI C71  C73 C77  114.4 3.0 
SEI C71  C73 F75  109.1 3.0 
SEI C77  C73 F75  106.6 1.7 
SEI C71  C73 F76  112.4 3.0 
SEI C77  C73 F76  106.6 1.7 
SEI F75  C73 F76  107.6 1.6 
SEI F80  C77 F79  107.2 1.2 
SEI F80  C77 F78  107.2 1.2 
SEI F79  C77 F78  107.2 1.2 
SEI F80  C77 C73  110.7 1.6 
SEI F79  C77 C73  110.7 1.6 
SEI F78  C77 C73  110.7 1.6 
SEI CB   OG  C71  121.6 3.0 
SEI CA   CB  OG   108.3 1.5 
SEI CA   CB  HB2  110.2 3.0 
SEI OG   CB  HB2  110.6 3.0 
SEI CA   CB  HB1  111.1 3.0 
SEI OG   CB  HB1  109.4 3.0 
SEI HB2  CB  HB1  107.6 3.0 
SEI HA2  CA  HA3  105.3 3.0 
SEI HA2  CA  HA1  106.3 3.0 
SEI HA3  CA  HA1  106.9 3.0 
SEI HA2  CA  CB   113.3 3.0 
SEI HA3  CA  CB   113.3 3.0 
SEI HA1  CA  CB   111.3 3.0 
loop_
_chem_comp_chir.comp_id 
_chem_comp_chir.id 
_chem_comp_chir.atom_id_centre 
_chem_comp_chir.atom_id_1 
_chem_comp_chir.atom_id_2 
_chem_comp_chir.atom_id_3 
_chem_comp_chir.volume_sign 
SEI chir_01 C3  C2  N4   H31  both     
SEI chir_02 C5  C6  N4   H52  both     
SEI chir_03 C6  O1  C5   H62  both     
SEI chir_04 C2  O1  C3   H21  both     
SEI chir_05 C29 C40 C30  N28  positive 
SEI chir_06 C30 C31 C35  C29  both     
SEI chir_07 C35 C30 H351 H352 both     
SEI chir_08 C31 C30 H311 H312 both     
SEI chir_09 C45 C46 N54  H452 both     
SEI chir_10 C46 C47 C45  H462 both     
SEI chir_11 C47 C44 C46  H471 both     
SEI chir_12 C44 C52 C47  N54  positive 
SEI chir_13 C59 C71 C61  N53  positive 
SEI chir_14 C61 C62 C66  C59  both     
SEI chir_15 C66 C61 H661 H662 both     
SEI chir_16 C62 C61 H621 H622 both     
SEI chir_17 C71 OG  C73  O74  negative 
SEI chir_18 C73 F75 C77  F76  both     
SEI chir_19 C77 F78 F79  F80  both     
SEI chir_20 CB  CA  OG   HB2  both     
SEI chir_21 CA  CB  HA1  HA2  both     
loop_
_chem_comp_plane_atom.comp_id 
_chem_comp_plane_atom.plane_id 
_chem_comp_plane_atom.atom_id 
_chem_comp_plane_atom.dist_esd 
SEI csd-C15 C15  0.020 
SEI csd-C15 C22  0.020 
SEI csd-C15 O16  0.020 
SEI csd-C15 N4   0.020 
SEI csd-C19 C19  0.020 
SEI csd-C19 C27  0.020 
SEI csd-C19 C18  0.020 
SEI csd-C19 C20  0.020 
SEI csd-C22 C22  0.020 
SEI csd-C22 C17  0.020 
SEI csd-C22 C21  0.020 
SEI csd-C22 C15  0.020 
SEI csd-C27 C27  0.020 
SEI csd-C27 O81  0.020 
SEI csd-C27 C19  0.020 
SEI csd-C27 N28  0.020 
SEI csd-C40 C40  0.020 
SEI csd-C40 C29  0.020 
SEI csd-C40 O42  0.020 
SEI csd-C40 N54  0.020 
SEI csd-C52 C52  0.020 
SEI csd-C52 C44  0.020 
SEI csd-C52 O58  0.020 
SEI csd-C52 N53  0.020 
SEI csd-N4  N4   0.020 
SEI csd-N4  C15  0.020 
SEI csd-N4  C3   0.020 
SEI csd-N4  C5   0.020 
SEI csd-N54 N54  0.020 
SEI csd-N54 C40  0.020 
SEI csd-N54 C45  0.020 
SEI csd-N54 C44  0.020 
SEI csdf-01 O16  0.020 
SEI csdf-01 C15  0.020 
SEI csdf-01 N4   0.020 
SEI csdf-01 C3   0.020 
SEI csdf-02 C29  0.020 
SEI csdf-02 C40  0.020 
SEI csdf-02 N54  0.020 
SEI csdf-02 C44  0.020 
SEI qm-C17  C17  0.020 
SEI qm-C17  C18  0.020 
SEI qm-C17  C22  0.020 
SEI qm-C17  H171 0.020 
SEI qm-C18  C18  0.020 
SEI qm-C18  C19  0.020 
SEI qm-C18  C17  0.020 
SEI qm-C18  H182 0.020 
SEI qm-C20  C20  0.020 
SEI qm-C20  C19  0.020 
SEI qm-C20  C21  0.020 
SEI qm-C20  H201 0.020 
SEI qm-C21  C21  0.020 
SEI qm-C21  C22  0.020 
SEI qm-C21  C20  0.020 
SEI qm-C21  H211 0.020 
SEI qm-N28  N28  0.020 
SEI qm-N28  C27  0.020 
SEI qm-N28  C29  0.020 
SEI qm-N28  H281 0.020 
SEI qm-N53  N53  0.020 
SEI qm-N53  C52  0.020 
SEI qm-N53  C59  0.020 
SEI qm-N53  H531 0.020 
SEI qmf-01  C19  0.020 
SEI qmf-01  C18  0.020 
SEI qmf-01  C17  0.020 
SEI qmf-01  C22  0.020 
SEI qmf-02  C18  0.020 
SEI qmf-02  C17  0.020 
SEI qmf-02  C22  0.020 
SEI qmf-02  C21  0.020 
SEI qmf-03  C17  0.020 
SEI qmf-03  C22  0.020 
SEI qmf-03  C21  0.020 
SEI qmf-03  C20  0.020 
SEI qmf-04  C22  0.020 
SEI qmf-04  C21  0.020 
SEI qmf-04  C20  0.020 
SEI qmf-04  C19  0.020 
loop_
_chem_comp_tor.comp_id 
_chem_comp_tor.id 
_chem_comp_tor.atom_id_1 
_chem_comp_tor.atom_id_2 
_chem_comp_tor.atom_id_3 
_chem_comp_tor.atom_id_4 
_chem_comp_tor.value_angle 
_chem_comp_tor.value_angle_esd 
_chem_comp_tor.period 
SEI other-001     N28 C27 C19 C18  0.0    1000000.0 10 
SEI csd-ct-01A    C19 C27 N28 C29  -180.0 10.0      1  
SEI csd-ct-01B    O81 C27 N28 C29  0.0    10.0      1  
SEI other-002     C27 C19 C18 C17  0.0    1000000.0 10 
SEI other-003     C27 C19 C20 C21  0.0    1000000.0 10 
SEI qmf-01        C19 C18 C17 C22  180.0  1000000.0 2  
SEI qmf-02        C18 C17 C22 C21  180.0  1000000.0 2  
SEI qmf-03        C17 C22 C21 C20  180.0  1000000.0 2  
SEI other-004     C17 C22 C15 N4   0.0    1000000.0 10 
SEI qmf-04        C22 C21 C20 C19  180.0  1000000.0 2  
SEI csdf-01       O16 C15 N4  C3   180.0  1000000.0 2  
SEI other-005     C5  N4  C3  C2   0.0    1000000.0 10 
SEI other-006     C3  N4  C5  C6   0.0    1000000.0 10 
SEI other-007     N4  C3  C2  O1   0.0    1000000.0 10 
SEI other-008     N4  C5  C6  O1   0.0    1000000.0 10 
SEI other-009     C5  C6  O1  C2   0.0    1000000.0 10 
SEI other-010     C6  O1  C2  C3   0.0    1000000.0 10 
SEI other-011     C27 N28 C29 C30  0.0    1000000.0 10 
SEI csd-sp3sp3-01 N28 C29 C30 C31  -180.0 12.3      3  
SEI other-012     C30 C29 C40 N54  0.0    1000000.0 10 
SEI other-013     C29 C30 C35 H351 0.0    1000000.0 10 
SEI qm-sp3sp3-01  C29 C30 C31 H311 180.0  15.0      3  
SEI csdf-02       C29 C40 N54 C44  180.0  1000000.0 2  
SEI other-014     C44 N54 C45 C46  0.0    1000000.0 10 
SEI other-015     C45 N54 C44 C47  0.0    1000000.0 10 
SEI other-016     N54 C45 C46 C47  0.0    1000000.0 10 
SEI other-017     C45 C46 C47 C44  0.0    1000000.0 10 
SEI other-018     C46 C47 C44 N54  0.0    1000000.0 10 
SEI other-019     C47 C44 C52 N53  0.0    1000000.0 10 
SEI csd-ct-02A    C44 C52 N53 C59  -180.0 10.0      1  
SEI csd-ct-02B    O58 C52 N53 C59  0.0    10.0      1  
SEI other-020     C52 N53 C59 C61  0.0    1000000.0 10 
SEI qm-sp3sp3-02  C71 C59 C61 C66  180.0  15.0      3  
SEI qm-sp3sp3-03  C61 C59 C71 C73  180.0  15.0      3  
SEI qm-sp3sp3-04  C62 C61 C66 H663 180.0  15.0      3  
SEI other-021     C66 C61 C62 H622 0.0    1000000.0 10 
SEI other-022     C59 C71 O74 H741 0.0    1000000.0 10 
SEI other-023     C59 C71 OG  CB   0.0    1000000.0 10 
SEI qm-sp3sp3-05  C59 C71 C73 C77  180.0  15.0      3  
SEI other-024     C71 C73 C77 F80  0.0    1000000.0 10 
SEI other-025     C71 OG  CB  CA   0.0    1000000.0 10 
SEI qm-sp3sp3-06  OG  CB  CA  HA2  180.0  15.0      3  

# 
