data_comp_list
# 
# 
# 
# BUSTER-KEYWORD TRUSTTORS TRUSTCOORD
# Coordinates generated from this CIF by gelly
# GEN: Generated by GRADE trunk from mol2 file RALplus_init.mol2 using mogul+qm
# 
_chem_comp.id                  RAL 
_chem_comp.three_letter_code   RAL 
_chem_comp.name                XXX 
_chem_comp.group               rhubarb 
_chem_comp.number_atoms_all    62 
_chem_comp.number_atoms_nh     34 
_chem_comp.desc_level          . 
# 
data_comp_RAL
# 
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 
RAL C1   C CR16 -0.049 2.457  0.962  -3.692 
RAL C2   C CR16 -0.020 3.412  0.558  -4.608 
RAL C3   C CR6  0.118  3.099  -0.401 -5.562 
RAL O3   O OH1  -0.507 4.041  -0.795 -6.469 
RAL C4   C CR16 -0.006 1.830  -0.962 -5.606 
RAL C5   C CR6  0.024  0.878  -0.548 -4.683 
RAL S6   S S    -0.087 -0.763 -1.115 -4.562 
RAL C7   C CR6  0.031  -1.071 -0.064 -3.208 
RAL C8   C CR6  -0.010 -2.426 -0.111 -2.619 
RAL C9   C CR16 -0.050 -2.858 -1.233 -1.922 
RAL C10  C CR16 -0.020 -4.124 -1.280 -1.367 
RAL C11  C CR6  0.117  -4.980 -0.199 -1.505 
RAL O11  O OH1  -0.507 -6.231 -0.242 -0.958 
RAL C12  C CR16 -0.020 -4.562 0.927  -2.198 
RAL C13  C CR16 -0.050 -3.294 0.966  -2.749 
RAL C14  C CR6  0.001  1.174  0.421  -3.709 
RAL C15  C CR6  0.045  0.023  0.686  -2.861 
RAL C16  C C    0.195  0.066  1.666  -1.750 
RAL O16  O O    -0.287 -0.242 2.835  -1.970 
RAL C17  C CR6  0.023  0.478  1.246  -0.383 
RAL C18  C CR16 -0.047 0.516  2.170  0.656  
RAL C19  C CR16 -0.019 0.898  1.790  1.929  
RAL C20  C CR6  0.120  1.249  0.475  2.180  
RAL C21  C CR16 -0.019 1.218  -0.458 1.157  
RAL C22  C CR16 -0.047 0.833  -0.072 -0.114 
RAL O23  O O2   -0.494 1.609  0.204  3.478  
RAL C24  C CH2  0.075  1.987  -1.138 3.823  
RAL C25  C CH2  -0.056 2.348  -1.074 5.281  
RAL N26  N NT1  0.382  1.228  -0.554 6.140  
RAL C27  C CH2  -0.090 1.734  0.069  7.401  
RAL C28  C CH2  -0.068 0.599  0.663  8.206  
RAL C29  C CH2  -0.056 -0.466 -0.371 8.515  
RAL C30  C CH2  -0.068 -0.928 -1.069 7.250  
RAL C31  C CH2  -0.090 0.240  -1.627 6.466  
RAL H1   H HCR  0.062  2.711  1.713  -2.946 
RAL H2   H HCR  0.065  4.406  1.002  -4.566 
RAL HO3  H HOH1 0.292  4.338  0.002  -6.981 
RAL H4   H HCR  0.067  1.590  -1.717 -6.354 
RAL H9   H HCR  0.062  -2.190 -2.086 -1.811 
RAL H10  H HCR  0.065  -4.436 -2.171 -0.824 
RAL HO1  H HOH1 0.292  -6.118 -0.047 0.009  
RAL H12  H HCR  0.065  -5.235 1.776  -2.303 
RAL H13  H HCR  0.062  -2.977 1.855  -3.292 
RAL H18  H HCR  0.063  0.247  3.211  0.480  
RAL H19  H HCR  0.065  0.921  2.529  2.729  
RAL H21  H HCR  0.065  1.485  -1.507 1.277  
RAL H22  H HCR  0.063  0.813  -0.823 -0.902 
RAL H241 H HCH2 0.068  1.187  -1.846 3.615  
RAL H242 H HCH2 0.068  2.859  -1.462 3.256  
RAL H251 H HCH2 0.009  2.653  -2.061 5.624  
RAL H252 H HCH2 0.009  3.227  -0.444 5.412  
RAL H271 H HCH2 0.006  2.274  -0.676 7.985  
RAL H272 H HCH2 0.006  2.469  0.840  7.172  
RAL H281 H HCH2 0.025  1.008  1.074  9.128  
RAL H282 H HCH2 0.025  0.172  1.528  7.699  
RAL H291 H HCH2 0.026  -0.098 -1.096 9.239  
RAL H292 H HCH2 0.026  -1.312 0.101  9.011  
RAL H301 H HCH2 0.025  -1.609 -1.884 7.489  
RAL H302 H HCH2 0.025  -1.527 -0.395 6.640  
RAL H311 H HCH2 0.006  -0.118 -2.108 5.557  
RAL H312 H HCH2 0.006  0.726  -2.420 7.032  
RAL H26  H HNT1 -0.082 0.738  0.171  5.624  
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 
RAL O3   HO3  single   0.993 0.010 
RAL O3   C3   single   1.366 0.014 
RAL H4   C4   single   1.089 0.010 
RAL C4   C3   aromatic 1.386 0.010 
RAL C4   C5   aromatic 1.389 0.011 
RAL C3   C2   aromatic 1.385 0.010 
RAL C5   S6   aromatic 1.741 0.017 
RAL C5   C14  aromatic 1.407 0.010 
RAL C2   H2   single   1.089 0.010 
RAL C2   C1   aromatic 1.382 0.010 
RAL S6   C7   aromatic 1.741 0.011 
RAL C1   C14  aromatic 1.393 0.011 
RAL C1   H1   single   1.089 0.010 
RAL C14  C15  aromatic 1.453 0.018 
RAL H13  C13  single   1.089 0.010 
RAL C7   C15  aromatic 1.371 0.012 
RAL C7   C8   single   1.478 0.011 
RAL C15  C16  single   1.478 0.030 
RAL C13  C8   aromatic 1.389 0.011 
RAL C13  C12  aromatic 1.382 0.010 
RAL C8   C9   aromatic 1.389 0.011 
RAL H12  C12  single   1.089 0.010 
RAL C12  C11  aromatic 1.385 0.010 
RAL O16  C16  double   1.228 0.018 
RAL C9   H9   single   1.089 0.010 
RAL C9   C10  aromatic 1.382 0.010 
RAL C16  C17  single   1.485 0.013 
RAL C11  C10  aromatic 1.385 0.010 
RAL C11  O11  single   1.366 0.014 
RAL C10  H10  single   1.089 0.010 
RAL H22  C22  single   1.089 0.010 
RAL O11  HO1  single   0.993 0.010 
RAL C17  C22  aromatic 1.389 0.011 
RAL C17  C18  aromatic 1.389 0.011 
RAL C22  C21  aromatic 1.382 0.010 
RAL H18  C18  single   1.089 0.010 
RAL C18  C19  aromatic 1.382 0.010 
RAL C21  H21  single   1.089 0.010 
RAL C21  C20  aromatic 1.382 0.013 
RAL C19  C20  aromatic 1.382 0.013 
RAL C19  H19  single   1.089 0.010 
RAL C20  O23  single   1.371 0.013 
RAL H242 C24  single   1.089 0.010 
RAL O23  C24  single   1.435 0.016 
RAL H241 C24  single   1.089 0.010 
RAL C24  C25  single   1.501 0.023 
RAL H311 C31  single   1.089 0.010 
RAL C25  H252 single   1.089 0.010 
RAL C25  H251 single   1.089 0.010 
RAL C25  N26  single   1.503 0.014 
RAL H26  N26  single   1.015 0.010 
RAL N26  C31  single   1.494 0.012 
RAL N26  C27  single   1.494 0.012 
RAL C31  H312 single   1.089 0.010 
RAL C31  C30  single   1.512 0.015 
RAL H302 C30  single   1.089 0.010 
RAL C30  H301 single   1.089 0.010 
RAL C30  C29  single   1.515 0.020 
RAL H272 C27  single   1.089 0.010 
RAL C27  H271 single   1.089 0.010 
RAL C27  C28  single   1.512 0.015 
RAL H282 C28  single   1.089 0.010 
RAL C28  C29  single   1.515 0.020 
RAL C28  H281 single   1.089 0.010 
RAL C29  H292 single   1.089 0.010 
RAL C29  H291 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 
RAL C2   C1  C14  121.2 1.4 
RAL C2   C1  H1   119.8 3.0 
RAL C14  C1  H1   119.4 3.0 
RAL C3   C2  H2   120.9 3.0 
RAL C3   C2  C1   119.9 0.6 
RAL H2   C2  C1   119.0 3.0 
RAL O3   C3  C4   119.7 2.5 
RAL O3   C3  C2   120.2 2.5 
RAL C4   C3  C2   120.2 0.8 
RAL HO3  O3  C3   108.5 3.0 
RAL H4   C4  C3   120.3 3.0 
RAL H4   C4  C5   120.9 3.0 
RAL C3   C4  C5   118.9 3.0 
RAL C4   C5  S6   126.2 2.7 
RAL C4   C5  C14  122.1 1.1 
RAL S6   C5  C14  112.0 1.2 
RAL C5   S6  C7   91.4  0.8 
RAL S6   C7  C15  112.7 3.0 
RAL S6   C7  C8   117.0 3.0 
RAL C15  C7  C8   130.4 1.3 
RAL C7   C8  C13  120.9 1.0 
RAL C7   C8  C9   120.9 1.0 
RAL C13  C8  C9   118.7 1.0 
RAL C8   C9  H9   119.5 3.0 
RAL C8   C9  C10  120.8 1.0 
RAL H9   C9  C10  119.6 3.0 
RAL C9   C10 C11  119.9 0.6 
RAL C9   C10 H10  119.4 3.0 
RAL C11  C10 H10  120.7 3.0 
RAL C12  C11 C10  119.7 0.7 
RAL C12  C11 O11  120.2 2.5 
RAL C10  C11 O11  120.2 2.5 
RAL C11  O11 HO1  106.2 3.0 
RAL C13  C12 H12  120.4 3.0 
RAL C13  C12 C11  119.9 0.6 
RAL H12  C12 C11  119.7 3.0 
RAL H13  C13 C8   119.8 3.0 
RAL H13  C13 C12  119.3 3.0 
RAL C8   C13 C12  120.8 1.0 
RAL C5   C14 C1   118.9 0.9 
RAL C5   C14 C15  111.5 0.6 
RAL C1   C14 C15  133.0 2.3 
RAL C14  C15 C7   112.6 3.0 
RAL C14  C15 C16  122.2 3.0 
RAL C7   C15 C16  125.2 3.0 
RAL C15  C16 O16  119.7 1.3 
RAL C15  C16 C17  120.7 1.8 
RAL O16  C16 C17  120.8 2.3 
RAL C16  C17 C22  120.4 2.1 
RAL C16  C17 C18  120.4 2.1 
RAL C22  C17 C18  118.7 1.0 
RAL C17  C18 H18  120.2 3.0 
RAL C17  C18 C19  120.8 1.0 
RAL H18  C18 C19  119.1 3.0 
RAL C18  C19 C20  119.8 0.8 
RAL C18  C19 H19  119.8 3.0 
RAL C20  C19 H19  120.5 3.0 
RAL C21  C20 C19  120.2 1.1 
RAL C21  C20 O23  119.9 4.7 
RAL C19  C20 O23  119.9 4.7 
RAL C22  C21 H21  116.6 3.0 
RAL C22  C21 C20  119.8 0.8 
RAL H21  C21 C20  123.6 3.0 
RAL H22  C22 C17  119.9 3.0 
RAL H22  C22 C21  119.3 3.0 
RAL C17  C22 C21  120.8 1.0 
RAL C20  O23 C24  117.9 1.4 
RAL H242 C24 O23  111.2 3.0 
RAL H242 C24 H241 107.2 3.0 
RAL O23  C24 H241 111.3 3.0 
RAL H242 C24 C25  109.2 3.0 
RAL O23  C24 C25  104.9 3.0 
RAL H241 C24 C25  113.1 3.0 
RAL C24  C25 H252 109.9 3.0 
RAL C24  C25 H251 109.6 3.0 
RAL H252 C25 H251 105.2 3.0 
RAL C24  C25 N26  112.8 2.3 
RAL H252 C25 N26  109.0 3.0 
RAL H251 C25 N26  110.1 3.0 
RAL C25  N26 H26  108.5 3.0 
RAL C25  N26 C31  111.7 2.0 
RAL H26  N26 C31  107.9 3.0 
RAL C25  N26 C27  111.7 2.0 
RAL H26  N26 C27  107.4 3.0 
RAL C31  N26 C27  109.8 0.9 
RAL N26  C27 H272 110.0 3.0 
RAL N26  C27 H271 109.6 3.0 
RAL H272 C27 H271 105.2 3.0 
RAL N26  C27 C28  111.0 0.9 
RAL H272 C27 C28  110.1 3.0 
RAL H271 C27 C28  110.8 3.0 
RAL C27  C28 H282 111.1 3.0 
RAL C27  C28 C29  111.5 1.0 
RAL H282 C28 C29  111.2 3.0 
RAL C27  C28 H281 108.5 3.0 
RAL H282 C28 H281 104.0 3.0 
RAL C29  C28 H281 110.4 3.0 
RAL C30  C29 C28  110.9 1.1 
RAL C30  C29 H292 110.1 3.0 
RAL C28  C29 H292 110.1 3.0 
RAL C30  C29 H291 110.6 3.0 
RAL C28  C29 H291 110.6 3.0 
RAL H292 C29 H291 104.4 3.0 
RAL C31  C30 H302 111.3 3.0 
RAL C31  C30 H301 108.7 3.0 
RAL H302 C30 H301 104.0 3.0 
RAL C31  C30 C29  111.5 1.0 
RAL H302 C30 C29  110.5 3.0 
RAL H301 C30 C29  110.6 3.0 
RAL H311 C31 N26  110.5 3.0 
RAL H311 C31 H312 105.0 3.0 
RAL N26  C31 H312 110.0 3.0 
RAL H311 C31 C30  110.1 3.0 
RAL N26  C31 C30  111.0 0.9 
RAL H312 C31 C30  110.1 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 
RAL chir_01 C24 C25 O23 H242 negative 
RAL chir_02 C25 N26 C24 H252 negative 
RAL chir_03 N26 C31 C27 C25  negative 
RAL chir_04 C27 C28 N26 H272 negative 
RAL chir_05 C28 C29 C27 H282 negative 
RAL chir_06 C29 C30 C28 H292 negative 
RAL chir_07 C30 C31 C29 H302 negative 
RAL chir_08 C31 C30 N26 H312 negative 
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 
RAL csd-C11  C11 0.020 
RAL csd-C11  C10 0.020 
RAL csd-C11  O11 0.020 
RAL csd-C11  C12 0.020 
RAL csd-C14  C14 0.020 
RAL csd-C14  C1  0.020 
RAL csd-C14  C5  0.020 
RAL csd-C14  C15 0.020 
RAL csd-C16  C16 0.020 
RAL csd-C16  C15 0.020 
RAL csd-C16  O16 0.020 
RAL csd-C16  C17 0.020 
RAL csd-C17  C17 0.020 
RAL csd-C17  C16 0.020 
RAL csd-C17  C18 0.020 
RAL csd-C17  C22 0.020 
RAL csd-C20  C20 0.020 
RAL csd-C20  C19 0.020 
RAL csd-C20  C21 0.020 
RAL csd-C20  O23 0.020 
RAL csd-C3   C3  0.020 
RAL csd-C3   C2  0.020 
RAL csd-C3   O3  0.020 
RAL csd-C3   C4  0.020 
RAL csd-C5   C5  0.020 
RAL csd-C5   C4  0.020 
RAL csd-C5   S6  0.020 
RAL csd-C5   C14 0.020 
RAL csd-C8   C8  0.020 
RAL csd-C8   C7  0.020 
RAL csd-C8   C9  0.020 
RAL csd-C8   C13 0.020 
RAL csdf-01  C19 0.020 
RAL csdf-01  C20 0.020 
RAL csdf-01  O23 0.020 
RAL csdf-01  C24 0.020 
RAL qm-C1    C1  0.020 
RAL qm-C1    C2  0.020 
RAL qm-C1    C14 0.020 
RAL qm-C1    H1  0.020 
RAL qm-C10   C10 0.020 
RAL qm-C10   C9  0.020 
RAL qm-C10   C11 0.020 
RAL qm-C10   H10 0.020 
RAL qm-C12   C12 0.020 
RAL qm-C12   C11 0.020 
RAL qm-C12   C13 0.020 
RAL qm-C12   H12 0.020 
RAL qm-C13   C13 0.020 
RAL qm-C13   C8  0.020 
RAL qm-C13   C12 0.020 
RAL qm-C13   H13 0.020 
RAL qm-C15   C15 0.020 
RAL qm-C15   C7  0.020 
RAL qm-C15   C14 0.020 
RAL qm-C15   C16 0.020 
RAL qm-C18   C18 0.020 
RAL qm-C18   C17 0.020 
RAL qm-C18   C19 0.020 
RAL qm-C18   H18 0.020 
RAL qm-C19   C19 0.020 
RAL qm-C19   C18 0.020 
RAL qm-C19   C20 0.020 
RAL qm-C19   H19 0.020 
RAL qm-C2    C2  0.020 
RAL qm-C2    C1  0.020 
RAL qm-C2    C3  0.020 
RAL qm-C2    H2  0.020 
RAL qm-C21   C21 0.020 
RAL qm-C21   C20 0.020 
RAL qm-C21   C22 0.020 
RAL qm-C21   H21 0.020 
RAL qm-C22   C22 0.020 
RAL qm-C22   C17 0.020 
RAL qm-C22   C21 0.020 
RAL qm-C22   H22 0.020 
RAL qm-C4    C4  0.020 
RAL qm-C4    C3  0.020 
RAL qm-C4    C5  0.020 
RAL qm-C4    H4  0.020 
RAL qm-C7    C7  0.020 
RAL qm-C7    S6  0.020 
RAL qm-C7    C8  0.020 
RAL qm-C7    C15 0.020 
RAL qm-C9    C9  0.020 
RAL qm-C9    C8  0.020 
RAL qm-C9    C10 0.020 
RAL qm-C9    H9  0.020 
RAL qmf-01   C15 0.020 
RAL qmf-01   C16 0.020 
RAL qmf-01   C17 0.020 
RAL qmf-01   C18 0.020 
RAL ring5A-1 C5  0.020 
RAL ring5A-1 S6  0.020 
RAL ring5A-1 C7  0.020 
RAL ring5A-1 C15 0.020 
RAL ring5A-2 S6  0.020 
RAL ring5A-2 C7  0.020 
RAL ring5A-2 C15 0.020 
RAL ring5A-2 C14 0.020 
RAL ring5A-3 C7  0.020 
RAL ring5A-3 C15 0.020 
RAL ring5A-3 C14 0.020 
RAL ring5A-3 C5  0.020 
RAL ring5A-4 C15 0.020 
RAL ring5A-4 C14 0.020 
RAL ring5A-4 C5  0.020 
RAL ring5A-4 S6  0.020 
RAL ring5A-5 C14 0.020 
RAL ring5A-5 C5  0.020 
RAL ring5A-5 S6  0.020 
RAL ring5A-5 C7  0.020 
RAL ring6A-1 C1  0.020 
RAL ring6A-1 C2  0.020 
RAL ring6A-1 C3  0.020 
RAL ring6A-1 C4  0.020 
RAL ring6A-2 C2  0.020 
RAL ring6A-2 C3  0.020 
RAL ring6A-2 C4  0.020 
RAL ring6A-2 C5  0.020 
RAL ring6A-3 C3  0.020 
RAL ring6A-3 C4  0.020 
RAL ring6A-3 C5  0.020 
RAL ring6A-3 C14 0.020 
RAL ring6A-4 C4  0.020 
RAL ring6A-4 C5  0.020 
RAL ring6A-4 C14 0.020 
RAL ring6A-4 C1  0.020 
RAL ring6A-5 C5  0.020 
RAL ring6A-5 C14 0.020 
RAL ring6A-5 C1  0.020 
RAL ring6A-5 C2  0.020 
RAL ring6A-6 C14 0.020 
RAL ring6A-6 C1  0.020 
RAL ring6A-6 C2  0.020 
RAL ring6A-6 C3  0.020 
RAL ring6B-1 C8  0.020 
RAL ring6B-1 C9  0.020 
RAL ring6B-1 C10 0.020 
RAL ring6B-1 C11 0.020 
RAL ring6B-2 C9  0.020 
RAL ring6B-2 C10 0.020 
RAL ring6B-2 C11 0.020 
RAL ring6B-2 C12 0.020 
RAL ring6B-3 C10 0.020 
RAL ring6B-3 C11 0.020 
RAL ring6B-3 C12 0.020 
RAL ring6B-3 C13 0.020 
RAL ring6B-4 C11 0.020 
RAL ring6B-4 C12 0.020 
RAL ring6B-4 C13 0.020 
RAL ring6B-4 C8  0.020 
RAL ring6B-5 C12 0.020 
RAL ring6B-5 C13 0.020 
RAL ring6B-5 C8  0.020 
RAL ring6B-5 C9  0.020 
RAL ring6B-6 C13 0.020 
RAL ring6B-6 C8  0.020 
RAL ring6B-6 C9  0.020 
RAL ring6B-6 C10 0.020 
RAL ring6C-1 C17 0.020 
RAL ring6C-1 C18 0.020 
RAL ring6C-1 C19 0.020 
RAL ring6C-1 C20 0.020 
RAL ring6C-2 C18 0.020 
RAL ring6C-2 C19 0.020 
RAL ring6C-2 C20 0.020 
RAL ring6C-2 C21 0.020 
RAL ring6C-3 C19 0.020 
RAL ring6C-3 C20 0.020 
RAL ring6C-3 C21 0.020 
RAL ring6C-3 C22 0.020 
RAL ring6C-4 C20 0.020 
RAL ring6C-4 C21 0.020 
RAL ring6C-4 C22 0.020 
RAL ring6C-4 C17 0.020 
RAL ring6C-5 C21 0.020 
RAL ring6C-5 C22 0.020 
RAL ring6C-5 C17 0.020 
RAL ring6C-5 C18 0.020 
RAL ring6C-6 C22 0.020 
RAL ring6C-6 C17 0.020 
RAL ring6C-6 C18 0.020 
RAL ring6C-6 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 
RAL CONST_ring6A-6 C14 C1  C2  C3  0.0   1000000.0 0  
RAL CONST_ring6A-5 C2  C1  C14 C5  0.0   1000000.0 0  
RAL CONST_ring6A-1 C1  C2  C3  C4  0.0   1000000.0 0  
RAL other-001      C2  C3  O3  HO3 0.0   1000000.0 10 
RAL CONST_ring6A-2 C2  C3  C4  C5  0.0   1000000.0 0  
RAL CONST_ring6A-3 C3  C4  C5  C14 0.0   1000000.0 0  
RAL CONST_ring5A-5 C14 C5  S6  C7  0.0   1000000.0 0  
RAL CONST_ring6A-4 C4  C5  C14 C1  0.0   1000000.0 0  
RAL CONST_ring5A-1 C5  S6  C7  C15 0.0   1000000.0 0  
RAL other-002      C15 C7  C8  C9  0.0   1000000.0 10 
RAL CONST_ring5A-2 S6  C7  C15 C14 0.0   1000000.0 0  
RAL CONST_ring6B-6 C13 C8  C9  C10 0.0   1000000.0 0  
RAL CONST_ring6B-5 C9  C8  C13 C12 0.0   1000000.0 0  
RAL CONST_ring6B-1 C8  C9  C10 C11 0.0   1000000.0 0  
RAL CONST_ring6B-2 C9  C10 C11 C12 0.0   1000000.0 0  
RAL other-003      C10 C11 O11 HO1 0.0   1000000.0 10 
RAL CONST_ring6B-3 C10 C11 C12 C13 0.0   1000000.0 0  
RAL CONST_ring6B-4 C11 C12 C13 C8  0.0   1000000.0 0  
RAL CONST_ring5A-3 C5  C14 C15 C7  0.0   1000000.0 0  
RAL other-004      C7  C15 C16 C17 0.0   1000000.0 10 
RAL qmf-01         C15 C16 C17 C18 180.0 1000000.0 2  
RAL CONST_ring6C-6 C22 C17 C18 C19 0.0   1000000.0 0  
RAL CONST_ring6C-5 C18 C17 C22 C21 0.0   1000000.0 0  
RAL CONST_ring6C-1 C17 C18 C19 C20 0.0   1000000.0 0  
RAL CONST_ring6C-2 C18 C19 C20 C21 0.0   1000000.0 0  
RAL CONST_ring6C-3 C19 C20 C21 C22 0.0   1000000.0 0  
RAL csdf-01        C19 C20 O23 C24 180.0 1000000.0 2  
RAL CONST_ring6C-4 C20 C21 C22 C17 0.0   1000000.0 0  
RAL csd-sp3sp3-01  C25 C24 O23 C20 180.0 12.3      3  
RAL qm-sp3sp3-01   O23 C24 C25 N26 180.0 15.0      3  
RAL other-005      C24 C25 N26 C27 0.0   1000000.0 10 
RAL other-006      C25 N26 C27 C28 0.0   1000000.0 10 
RAL other-007      C25 N26 C31 C30 0.0   1000000.0 10 
RAL qm-sp3sp3-02   N26 C27 C28 C29 180.0 15.0      3  
RAL qm-sp3sp3-03   C27 C28 C29 C30 180.0 15.0      3  
RAL qm-sp3sp3-04   C28 C29 C30 C31 180.0 15.0      3  
RAL qm-sp3sp3-05   C29 C30 C31 N26 180.0 15.0      3  

# 
