#  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                44
#     bonds to hydrogen set to neutron values    37
#     bonds lengths set by partial QM             2
# Bond Angles
#     angles/sigmas set by mogul                 60
#     non-H angles set by partial QM              8
#     H bond angles set by partial QM            86
# 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              7
#     atoms not trigonal from partial QM          0
# Torsions and 1-4 planes                                      
#     bonds where mogul states cis/trans          5
#     bonds mogul indicates flat                  4
#     bonds mogul indicates 3-fold staggered      3
#     bonds mogul indicates not flat              0
#     in flat 5/6 membered rings after PQM        6
#     other flat bonds after partial QM           0
#     sp3-sp3 set 3-fold staggered by QM          6
#     All other torsions (unrestrained)          17
# 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 /tmp/fileUaCcQm.mol2 using mogul+qm
# Compound full name 1-_3-METHYL-2-_4-_MORPHOLINE-4-CARBONYL_-BENZOYLAMINO_-BUTYRYL_-PYRROLIDINE-2-CARBOXYLIC ACID _3,3,4,4,4-PENTAFLUORO-1-ISOPROPYL-2-OXO-BUTYL_-AMIDE
data_comp_list
# 
# 
_chem_comp.id                  SEI 
_chem_comp.three_letter_code   SEI 
_chem_comp.name                
;1-_3-METHYL-2-_4-_MORPHOLINE-4-CARBONYL_-BENZOYLAMINO_-BUTYRYL_-PYRROLIDINE-2-CARBOXYLIC ACID _3,3,4,4,4-PENTAFLUORO-1-ISOPROPYL-2-OXO-BUTYL_-AMIDE
;
_chem_comp.group               rhubarb 
_chem_comp.number_atoms_all    81 
_chem_comp.number_atoms_nh     44 
_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 C2   C CH2  0.064  -2.394 -0.668 -10.607 
SEI C3   C CH2  0.038  -2.184 0.658  -9.921  
SEI C15  C C    0.247  -0.305 1.108  -8.368  
SEI C19  C CR6  0.037  1.645  0.270  -4.631  
SEI C20  C CR16 -0.049 1.864  -0.536 -5.743  
SEI C21  C CR16 -0.049 1.234  -0.268 -6.944  
SEI C22  C CR6  0.037  0.368  0.814  -7.066  
SEI C27  C C    0.245  2.333  -0.024 -3.336  
SEI C30  C CH1  -0.020 2.691  1.381  -0.565  
SEI C31  C CH3  -0.060 1.603  2.449  -0.544  
SEI C35  C CH3  -0.060 3.460  1.377  0.749   
SEI O1   O O2   -0.377 -3.076 -1.592 -9.765  
SEI N4   N N    -0.293 -1.447 0.454  -8.668  
SEI C5   C CH2  0.038  -2.110 -0.534 -7.808  
SEI C6   C CH2  0.064  -2.322 -1.813 -8.577  
SEI O16  O O    -0.270 0.188  1.921  -9.128  
SEI C17  C CR16 -0.049 0.149  1.620  -5.954  
SEI C18  C CR16 -0.049 0.780  1.352  -4.753  
SEI N28  N NH1  -0.300 1.562  -0.058 -2.240  
SEI C29  C CH1  0.102  2.127  -0.015 -0.901  
SEI C40  C C    0.237  1.028  -0.415 0.089   
SEI O42  O O    -0.273 -0.117 -0.043 -0.099  
SEI C44  C CH1  0.102  0.321  -1.578 2.117   
SEI C45  C CH2  0.016  2.647  -1.809 1.455   
SEI C46  C CH2  -0.035 2.254  -3.047 2.204   
SEI C47  C CH2  -0.024 1.031  -2.624 2.993   
SEI C52  C C    0.234  -0.186 -0.410 2.962   
SEI N53  N NH1  -0.304 -1.092 -0.719 3.896   
SEI N54  N N    -0.288 1.350  -1.194 1.140   
SEI O58  O O    -0.274 0.232  0.731  2.779   
SEI C59  C CH1  0.090  -1.577 0.246  4.869   
SEI C61  C CH1  -0.021 -2.938 0.838  4.451   
SEI C62  C CH3  -0.061 -4.027 -0.225 4.363   
SEI C66  C CH3  -0.061 -3.369 1.966  5.379   
SEI C71  C C    0.231  -1.649 -0.473 6.225   
SEI C73  C CT   0.400  -1.032 0.225  7.491   
SEI O74  O O    -0.289 -2.141 -1.562 6.401   
SEI F75  F F    -0.187 -1.212 1.568  7.518   
SEI F76  F F    -0.187 -1.588 -0.266 8.627   
SEI C77  C CT   0.462  0.476  -0.013 7.609   
SEI F78  F F    -0.165 0.962  0.514  8.727   
SEI F79  F F    -0.165 0.763  -1.309 7.621   
SEI F80  F F    -0.165 1.133  0.533  6.592   
SEI O81  O O    -0.270 3.544  -0.225 -3.294  
SEI H21  H HCH2 0.058  -3.063 -0.567 -11.460 
SEI H22  H HCH2 0.058  -1.469 -1.099 -10.986 
SEI H31  H HCH2 0.049  -3.139 1.127  -9.687  
SEI H32  H HCH2 0.049  -1.686 1.349  -10.598 
SEI H201 H HCR  0.062  2.539  -1.387 -5.666  
SEI H211 H HCR  0.062  1.420  -0.913 -7.802  
SEI H301 H HCH1 0.032  3.397  1.637  -1.354  
SEI H311 H HCH3 0.023  2.018  3.424  -0.794  
SEI H312 H HCH3 0.023  0.807  2.277  -1.267  
SEI H313 H HCH3 0.023  1.131  2.565  0.431   
SEI H351 H HCH3 0.023  2.815  1.265  1.619   
SEI H352 H HCH3 0.023  4.208  0.586  0.780   
SEI H353 H HCH3 0.023  4.002  2.311  0.889   
SEI H51  H HCH2 0.049  -1.557 -0.763 -6.899  
SEI H52  H HCH2 0.049  -3.060 -0.122 -7.471  
SEI H61  H HCH2 0.058  -2.931 -2.518 -8.013  
SEI H62  H HCH2 0.058  -1.388 -2.327 -8.796  
SEI H171 H HCR  0.062  -0.525 2.472  -6.030  
SEI H182 H HCR  0.062  0.580  2.014  -3.911  
SEI H281 H HNH1 0.150  0.552  -0.117 -2.318  
SEI H291 H HCH1 0.060  2.960  -0.715 -0.894  
SEI H441 H HCH1 0.060  -0.523 -2.017 1.587   
SEI H451 H HCH2 0.047  3.235  -2.030 0.566   
SEI H452 H HCH2 0.047  3.258  -1.142 2.062   
SEI H461 H HCH2 0.028  2.024  -3.872 1.531   
SEI H462 H HCH2 0.028  3.059  -3.419 2.836   
SEI H471 H HCH2 0.029  0.380  -3.465 3.229   
SEI H472 H HCH2 0.029  1.322  -2.215 3.960   
SEI H531 H HNH1 0.149  -1.479 -1.655 3.961   
SEI H591 H HCH1 0.058  -0.879 1.077  4.957   
SEI H611 H HCH1 0.032  -2.796 1.260  3.457   
SEI H621 H HCH3 0.023  -4.903 0.160  3.843   
SEI H622 H HCH3 0.023  -3.738 -1.122 3.817   
SEI H623 H HCH3 0.023  -4.400 -0.546 5.335   
SEI H661 H HCH3 0.023  -3.691 1.605  6.355   
SEI H662 H HCH3 0.023  -2.578 2.696  5.548   
SEI H663 H HCH3 0.023  -4.211 2.520  4.968   
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 C2  C3   single   1.506 0.016 
SEI C2  O1   single   1.422 0.017 
SEI C2  H21  single   1.089 0.010 
SEI C2  H22  single   1.089 0.010 
SEI C3  N4   single   1.466 0.011 
SEI C3  H31  single   1.089 0.010 
SEI C3  H32  single   1.089 0.010 
SEI C15 C22  single   1.494 0.010 
SEI C15 N4   single   1.346 0.011 
SEI C15 O16  double   1.217 0.014 
SEI C19 C20  aromatic 1.390 0.010 
SEI C19 C27  single   1.495 0.010 
SEI C19 C18  aromatic 1.390 0.010 
SEI C20 C21  aromatic 1.382 0.010 
SEI C20 H201 single   1.089 0.010 
SEI C21 C22  aromatic 1.390 0.010 
SEI C21 H211 single   1.089 0.010 
SEI C22 C17  aromatic 1.390 0.010 
SEI C27 N28  single   1.339 0.011 
SEI C27 O81  double   1.228 0.012 
SEI C30 C31  single   1.522 0.021 
SEI C30 C35  single   1.522 0.021 
SEI C30 C29  single   1.540 0.012 
SEI C30 H301 single   1.089 0.010 
SEI C31 H311 single   1.089 0.010 
SEI C31 H312 single   1.089 0.010 
SEI C31 H313 single   1.089 0.010 
SEI C35 H351 single   1.089 0.010 
SEI C35 H352 single   1.089 0.010 
SEI C35 H353 single   1.089 0.010 
SEI O1  C6   single   1.422 0.017 
SEI N4  C5   single   1.466 0.011 
SEI C5  C6   single   1.506 0.016 
SEI C5  H51  single   1.089 0.010 
SEI C5  H52  single   1.089 0.010 
SEI C6  H61  single   1.089 0.010 
SEI C6  H62  single   1.089 0.010 
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 N28 C29  single   1.451 0.012 
SEI N28 H281 single   1.015 0.010 
SEI C29 C40  single   1.529 0.010 
SEI C29 H291 single   1.089 0.010 
SEI C40 O42  double   1.217 0.013 
SEI C40 N54  single   1.343 0.010 
SEI C44 C47  single   1.532 0.013 
SEI C44 C52  single   1.526 0.012 
SEI C44 N54  single   1.465 0.012 
SEI C44 H441 single   1.089 0.010 
SEI C45 C46  single   1.513 0.021 
SEI C45 N54  single   1.471 0.011 
SEI C45 H451 single   1.089 0.010 
SEI C45 H452 single   1.089 0.010 
SEI C46 C47  single   1.516 0.029 
SEI C46 H461 single   1.089 0.010 
SEI C46 H462 single   1.089 0.010 
SEI C47 H471 single   1.089 0.010 
SEI C47 H472 single   1.089 0.010 
SEI C52 N53  single   1.336 0.011 
SEI C52 O58  double   1.228 0.012 
SEI N53 C59  single   1.451 0.012 
SEI N53 H531 single   1.015 0.010 
SEI C59 C61  single   1.540 0.012 
SEI C59 C71  single   1.526 0.030 
SEI C59 H591 single   1.089 0.010 
SEI C61 C62  single   1.522 0.021 
SEI C61 C66  single   1.522 0.021 
SEI C61 H611 single   1.089 0.010 
SEI C62 H621 single   1.089 0.010 
SEI C62 H622 single   1.089 0.010 
SEI C62 H623 single   1.089 0.010 
SEI C66 H661 single   1.089 0.010 
SEI C66 H662 single   1.089 0.010 
SEI C66 H663 single   1.089 0.010 
SEI C71 C73  single   1.565 0.030 
SEI C71 O74  double   1.208 0.011 
SEI C73 F75  single   1.356 0.024 
SEI C73 F76  single   1.356 0.024 
SEI C73 C77  single   1.531 0.015 
SEI C77 F78  single   1.328 0.014 
SEI C77 F79  single   1.328 0.014 
SEI C77 F80  single   1.328 0.014 
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 C3   C2  O1   111.6 1.1 
SEI C3   C2  H21  111.1 3.0 
SEI O1   C2  H21  103.3 3.0 
SEI C3   C2  H22  112.8 3.0 
SEI O1   C2  H22  110.9 3.0 
SEI H21  C2  H22  106.6 3.0 
SEI C2   C3  N4   109.7 1.1 
SEI C2   C3  H31  111.0 3.0 
SEI N4   C3  H31  108.7 3.0 
SEI C2   C3  H32  110.1 3.0 
SEI N4   C3  H32  111.9 3.0 
SEI H31  C3  H32  105.4 3.0 
SEI C22  C15 N4   118.7 1.1 
SEI C22  C15 O16  120.7 1.5 
SEI N4   C15 O16  122.2 1.1 
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  C20 C21  120.8 0.9 
SEI C19  C20 H201 119.6 3.0 
SEI C21  C20 H201 119.7 3.0 
SEI C20  C21 C22  120.8 0.9 
SEI C20  C21 H211 119.4 3.0 
SEI C22  C21 H211 119.9 3.0 
SEI C15  C22 C21  120.2 2.4 
SEI C15  C22 C17  120.2 2.4 
SEI C21  C22 C17  118.7 1.0 
SEI C19  C27 N28  116.8 1.1 
SEI C19  C27 O81  121.3 1.0 
SEI N28  C27 O81  122.4 1.2 
SEI C31  C30 C35  110.5 1.5 
SEI C31  C30 C29  111.4 1.7 
SEI C35  C30 C29  111.4 1.7 
SEI C31  C30 H301 108.4 3.0 
SEI C35  C30 H301 108.1 3.0 
SEI C29  C30 H301 106.9 3.0 
SEI C30  C31 H311 110.7 3.0 
SEI C30  C31 H312 113.4 3.0 
SEI H311 C31 H312 105.6 3.0 
SEI C30  C31 H313 113.5 3.0 
SEI H311 C31 H313 106.0 3.0 
SEI H312 C31 H313 107.2 3.0 
SEI C30  C35 H351 112.8 3.0 
SEI C30  C35 H352 112.0 3.0 
SEI H351 C35 H352 107.9 3.0 
SEI C30  C35 H353 111.2 3.0 
SEI H351 C35 H353 106.3 3.0 
SEI H352 C35 H353 106.2 3.0 
SEI C2   O1  C6   109.8 1.2 
SEI C3   N4  C15  123.2 2.9 
SEI C3   N4  C5   112.4 1.9 
SEI C15  N4  C5   123.2 2.9 
SEI N4   C5  C6   109.7 1.1 
SEI N4   C5  H51  111.9 3.0 
SEI C6   C5  H51  108.9 3.0 
SEI N4   C5  H52  109.2 3.0 
SEI C6   C5  H52  111.3 3.0 
SEI H51  C5  H52  105.7 3.0 
SEI O1   C6  C5   111.6 1.1 
SEI O1   C6  H61  103.7 3.0 
SEI C5   C6  H61  111.3 3.0 
SEI O1   C6  H62  111.1 3.0 
SEI C5   C6  H62  112.5 3.0 
SEI H61  C6  H62  106.2 3.0 
SEI C22  C17 C18  120.8 0.9 
SEI C22  C17 H171 119.7 3.0 
SEI C18  C17 H171 119.6 3.0 
SEI C19  C18 C17  120.8 0.9 
SEI C19  C18 H182 121.3 3.0 
SEI C17  C18 H182 118.1 3.0 
SEI C27  N28 C29  121.4 1.6 
SEI C27  N28 H281 121.1 3.0 
SEI C29  N28 H281 117.4 3.0 
SEI C30  C29 N28  111.6 1.7 
SEI C30  C29 C40  110.6 1.5 
SEI N28  C29 C40  107.9 1.8 
SEI C30  C29 H291 108.0 3.0 
SEI N28  C29 H291 107.4 3.0 
SEI C40  C29 H291 111.1 3.0 
SEI C29  C40 O42  120.4 1.5 
SEI C29  C40 N54  118.1 1.4 
SEI O42  C40 N54  121.6 1.0 
SEI C47  C44 C52  111.5 1.7 
SEI C47  C44 N54  103.0 0.8 
SEI C52  C44 N54  112.3 2.3 
SEI C47  C44 H441 111.8 3.0 
SEI C52  C44 H441 109.0 3.0 
SEI N54  C44 H441 109.1 3.0 
SEI C46  C45 N54  103.4 1.0 
SEI C46  C45 H451 113.7 3.0 
SEI N54  C45 H451 111.1 3.0 
SEI C46  C45 H452 112.2 3.0 
SEI N54  C45 H452 110.8 3.0 
SEI H451 C45 H452 105.9 3.0 
SEI C45  C46 C47  104.8 2.0 
SEI C45  C46 H461 111.8 3.0 
SEI C47  C46 H461 111.3 3.0 
SEI C45  C46 H462 112.1 3.0 
SEI C47  C46 H462 113.0 3.0 
SEI H461 C46 H462 104.9 3.0 
SEI C44  C47 C46  104.0 1.4 
SEI C44  C47 H471 112.1 3.0 
SEI C46  C47 H471 112.6 3.0 
SEI C44  C47 H472 111.8 3.0 
SEI C46  C47 H472 110.8 3.0 
SEI H471 C47 H472 105.2 3.0 
SEI C44  C52 N53  116.0 1.6 
SEI C44  C52 O58  120.8 1.7 
SEI N53  C52 O58  123.2 1.2 
SEI C52  N53 C59  121.9 1.8 
SEI C52  N53 H531 121.3 3.0 
SEI C59  N53 H531 116.2 3.0 
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 N53  C59 C61  111.6 1.7 
SEI N53  C59 C71  107.2 3.0 
SEI C61  C59 C71  110.2 3.0 
SEI N53  C59 H591 110.3 3.0 
SEI C61  C59 H591 108.1 3.0 
SEI C71  C59 H591 109.3 3.0 
SEI C59  C61 C62  111.4 1.7 
SEI C59  C61 C66  111.4 1.7 
SEI C62  C61 C66  110.5 1.5 
SEI C59  C61 H611 106.7 3.0 
SEI C62  C61 H611 108.5 3.0 
SEI C66  C61 H611 108.3 3.0 
SEI C61  C62 H621 111.0 3.0 
SEI C61  C62 H622 114.0 3.0 
SEI H621 C62 H622 105.6 3.0 
SEI C61  C62 H623 113.4 3.0 
SEI H621 C62 H623 105.0 3.0 
SEI H622 C62 H623 107.2 3.0 
SEI C61  C66 H661 112.6 3.0 
SEI C61  C66 H662 112.7 3.0 
SEI H661 C66 H662 107.3 3.0 
SEI C61  C66 H663 111.4 3.0 
SEI H661 C66 H663 106.2 3.0 
SEI H662 C66 H663 106.2 3.0 
SEI C59  C71 C73  118.6 3.0 
SEI C59  C71 O74  124.8 3.0 
SEI C73  C71 O74  116.6 3.0 
SEI C71  C73 F75  113.5 3.0 
SEI C71  C73 F76  110.5 3.0 
SEI F75  C73 F76  106.8 1.4 
SEI C71  C73 C77  112.4 3.0 
SEI F75  C73 C77  106.5 1.4 
SEI F76  C73 C77  106.5 1.4 
SEI C73  C77 F78  110.8 1.6 
SEI C73  C77 F79  110.8 1.6 
SEI F78  C77 F79  107.2 1.2 
SEI C73  C77 F80  110.8 1.6 
SEI F78  C77 F80  107.2 1.2 
SEI F79  C77 F80  107.2 1.2 
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 C2  O1  C3   H22  both     
SEI chir_02 C3  N4  C2   H32  both     
SEI chir_03 C30 C29 C35  C31  both     
SEI chir_04 C31 C30 H313 H312 both     
SEI chir_05 C35 C30 H353 H352 both     
SEI chir_06 C5  C6  N4   H52  both     
SEI chir_07 C6  C5  O1   H62  both     
SEI chir_08 C29 C40 N28  C30  negative 
SEI chir_09 C44 N54 C52  C47  positive 
SEI chir_10 C45 N54 C46  H452 both     
SEI chir_11 C46 C47 C45  H462 both     
SEI chir_12 C47 C46 C44  H472 both     
SEI chir_13 C59 C71 C61  N53  positive 
SEI chir_14 C61 C66 C62  C59  both     
SEI chir_15 C62 C61 H623 H622 both     
SEI chir_16 C66 C61 H663 H662 both     
SEI chir_17 C73 C77 F76  F75  both     
SEI chir_18 C77 F80 F79  F78  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  N4   0.020 
SEI csd-C15  O16  0.020 
SEI csd-C19  C19  0.020 
SEI csd-C19  C20  0.020 
SEI csd-C19  C27  0.020 
SEI csd-C19  C18  0.020 
SEI csd-C22  C22  0.020 
SEI csd-C22  C15  0.020 
SEI csd-C22  C21  0.020 
SEI csd-C22  C17  0.020 
SEI csd-C27  C27  0.020 
SEI csd-C27  C19  0.020 
SEI csd-C27  N28  0.020 
SEI csd-C27  O81  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  N53  0.020 
SEI csd-C52  O58  0.020 
SEI csd-N4   N4   0.020 
SEI csd-N4   C3   0.020 
SEI csd-N4   C15  0.020 
SEI csd-N4   C5   0.020 
SEI csd-N54  N54  0.020 
SEI csd-N54  C40  0.020 
SEI csd-N54  C44  0.020 
SEI csd-N54  C45  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   C22  0.020 
SEI qm-C17   C18  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   C20  0.020 
SEI qm-C21   C22  0.020 
SEI qm-C21   H211 0.020 
SEI qm-C71   C71  0.020 
SEI qm-C71   O74  0.020 
SEI qm-C71   C59  0.020 
SEI qm-C71   C73  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 ring6A-1 C19  0.020 
SEI ring6A-1 C20  0.020 
SEI ring6A-1 C21  0.020 
SEI ring6A-1 C22  0.020 
SEI ring6A-2 C20  0.020 
SEI ring6A-2 C21  0.020 
SEI ring6A-2 C22  0.020 
SEI ring6A-2 C17  0.020 
SEI ring6A-3 C21  0.020 
SEI ring6A-3 C22  0.020 
SEI ring6A-3 C17  0.020 
SEI ring6A-3 C18  0.020 
SEI ring6A-4 C22  0.020 
SEI ring6A-4 C17  0.020 
SEI ring6A-4 C18  0.020 
SEI ring6A-4 C19  0.020 
SEI ring6A-5 C17  0.020 
SEI ring6A-5 C18  0.020 
SEI ring6A-5 C19  0.020 
SEI ring6A-5 C20  0.020 
SEI ring6A-6 C18  0.020 
SEI ring6A-6 C19  0.020 
SEI ring6A-6 C20  0.020 
SEI ring6A-6 C21  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 qm-sp3sp3-01   O1  C2  C3  N4   180.0  15.0      3  
SEI other-001      C3  C2  O1  C6   0.0    1000000.0 10 
SEI other-002      C2  C3  N4  C5   0.0    1000000.0 10 
SEI other-003      N4  C15 C22 C21  0.0    1000000.0 10 
SEI csdf-01        O16 C15 N4  C3   180.0  1000000.0 2  
SEI CONST_ring6A-6 C18 C19 C20 C21  0.0    1000000.0 0  
SEI other-004      C20 C19 C27 N28  0.0    1000000.0 10 
SEI CONST_ring6A-5 C20 C19 C18 C17  0.0    1000000.0 0  
SEI CONST_ring6A-1 C19 C20 C21 C22  0.0    1000000.0 0  
SEI CONST_ring6A-2 C20 C21 C22 C17  0.0    1000000.0 0  
SEI CONST_ring6A-3 C21 C22 C17 C18  0.0    1000000.0 0  
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 qm-sp3sp3-02   C35 C30 C31 H311 180.0  15.0      3  
SEI qm-sp3sp3-03   C31 C30 C35 H351 180.0  15.0      3  
SEI csd-sp3sp3-01  N28 C29 C30 C31  60.0   12.3      3  
SEI other-005      C2  O1  C6  C5   0.0    1000000.0 10 
SEI other-006      C3  N4  C5  C6   0.0    1000000.0 10 
SEI qm-sp3sp3-04   N4  C5  C6  O1   180.0  15.0      3  
SEI CONST_ring6A-4 C22 C17 C18 C19  0.0    1000000.0 0  
SEI other-007      C27 N28 C29 C30  0.0    1000000.0 10 
SEI other-008      C30 C29 C40 N54  0.0    1000000.0 10 
SEI csdf-02        C29 C40 N54 C44  180.0  1000000.0 2  
SEI other-009      C52 C44 C47 C46  0.0    1000000.0 10 
SEI other-010      C47 C44 C52 N53  0.0    1000000.0 10 
SEI other-011      C47 C44 N54 C45  0.0    1000000.0 10 
SEI other-012      N54 C45 C46 C47  0.0    1000000.0 10 
SEI other-013      C46 C45 N54 C44  0.0    1000000.0 10 
SEI other-014      C45 C46 C47 C44  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-015      C52 N53 C59 C61  0.0    1000000.0 10 
SEI csd-sp3sp3-02  N53 C59 C61 C62  60.0   12.3      3  
SEI other-016      C61 C59 C71 C73  0.0    1000000.0 10 
SEI qm-sp3sp3-05   C59 C61 C62 H621 180.0  15.0      3  
SEI qm-sp3sp3-06   C59 C61 C66 H661 180.0  15.0      3  
SEI other-017      C59 C71 C73 C77  0.0    1000000.0 10 
SEI csd-sp3sp3-03  F75 C73 C77 F78  60.0   12.3      3  

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