# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun 28 20:50:54 2020
#   Inital geometry file: a 186 line input string
#   Ligand name: prop-2-en-1-yl {(1R)-1-({5-[4-(2,3-dihydro-1H-inden-2-ylcarbamoyl)benzyl]-1,2,4-oxadiazol-3-yl}carbonyl)-3-[(3R)-pyrrolidin-3-yl]propyl}carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C=CCOC(=O)N[C@H](CC[C@@H]1CCNC1)C(=O)c2noc(Cc3ccc(cc3)C(=O)NC4Cc5ccccc5C4)n2
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 C3A  C3A  'prop-2-en-1-yl {(1R)-1-({5-[4-(2,3-dihydro-1H-inden-2-ylcarbamoyl)benzyl]-1,2,4-oxadiazol-3-yl}carbonyl)-3-[(3R)-pyrrolidin-3-yl]propyl}carbamate'  ligand  76  41  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_C3A
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 C3A  C2    C  C1    0  -0.209   10.0544  -0.4180   1.5926
 C3A  C5    C  C     0   0.765    6.7080  -0.7700   0.3100
 C3A  C1    C  C2    0  -0.512   10.7374  -0.9071   2.6189
 C3A  C3    C  CH2   0  -0.220    8.9548  -1.1591   0.9107
 C3A  O4    O  O2    0  -0.481    7.7981  -0.3123   0.9237
 C3A  O6    O  O     0  -0.515    6.6335  -1.8439  -0.2510
 C3A  C8    C  CH1   0  -0.198    4.4007  -0.2240  -0.1378
 C3A  C9    C  CH2   0  -0.468    3.4854   1.0061  -0.1452
 C3A  N7    N  NH1   0  -0.663    5.6955   0.1188   0.3758
 C3A  C10   C  CH2   0  -0.435    3.9710   2.0905  -1.1001
 C3A  C11   C  CR15  0  -0.240    3.0054   3.2639  -1.1855
 C3A  C12   C  CH2   0  -0.454    3.4678   4.3740  -2.1586
 C3A  C13   C  CH2   0  -0.287    3.4526   5.6590  -1.3236
 C3A  N14   N  NR15  0  -0.610    2.4970   5.3571  -0.2690
 C3A  C15   C  CH2   0  -0.277    2.8212   4.0048   0.1459
 C3A  C16   C  C     0   0.360    3.7604  -1.3264   0.6913
 C3A  O17   O  O     0  -0.340    4.0768  -1.5761   1.8241
 C3A  C18   C  CR5   0   0.231    2.6643  -2.1036   0.0497
 C3A  N19   N  N     0  -0.112    2.3656  -1.9833  -1.2067
 C3A  O20   O  O     0  -0.305    1.3417  -2.8513  -1.3810
 C3A  C21   C  CR5   0   0.536    1.1025  -3.4312  -0.2048
 C3A  C22   C  CH2   0  -0.647   -0.0098  -4.4083  -0.1098
 C3A  C23   C  CR6   0   0.104   -1.3432  -3.7150  -0.2590
 C3A  C24   C  CR16  0  -0.263   -1.9031  -3.0414   0.8212
 C3A  C25   C  CR16  0  -0.276   -3.1156  -2.3841   0.6888
 C3A  C26   C  CR6   0  -0.049   -3.7918  -2.3913  -0.5293
 C3A  C27   C  CR16  0  -0.252   -3.2379  -3.0799  -1.6048
 C3A  C28   C  CR16  0  -0.289   -2.0194  -3.7260  -1.4736
 C3A  C29   C  C     0   0.538   -5.1185  -1.7280  -0.7205
 C3A  O30   O  O     0  -0.486   -5.9070  -2.1287  -1.5660
 C3A  N31   N  NH1   0  -0.665   -5.3807  -0.6880   0.0903
 C3A  C32   C  CR15  0  -0.072   -6.6120   0.0599   0.0326
 C3A  C33   C  CH2   0  -0.505   -6.9525   0.7317   1.3721
 C3A  C34   C  CR56  0   0.088   -7.8265   1.8758   0.9450
 C3A  C35   C  CR16  0  -0.322   -8.7124   2.6267   1.7007
 C3A  C36   C  CR16  0  -0.260   -9.4181   3.6573   1.0871
 C3A  C37   C  CR16  0  -0.259   -9.2352   3.9295  -0.2643
 C3A  C38   C  CR16  0  -0.327   -8.3452   3.1736  -1.0219
 C3A  C39   C  CR56  0   0.091   -7.6438   2.1470  -0.4103
 C3A  C40   C  CH2   0  -0.488   -6.6320   1.2061  -0.9981
 C3A  N41   N  N     0  -0.424    1.8948  -3.0054   0.7187
 C3A  H2    H  H     0   0.259   10.3117   0.5528   1.1806
 C3A  H11A  H  H     0   0.249   11.5585  -0.3597   3.0622
 C3A  H12   H  H     0   0.246   10.5079  -1.8746   3.0496
 C3A  H31A  H  HCH2  0   0.247    9.2337  -1.3853  -0.1219
 C3A  H32A  H  HCH2  0   0.244    8.7434  -2.1023   1.4191
 C3A  H8    H  HCH1  0   0.286    4.4989  -0.5790  -1.1682
 C3A  H91   H  HCH2  0   0.262    2.4811   0.6953  -0.4418
 C3A  H92   H  HCH2  0   0.256    3.3995   1.3951   0.8745
 C3A  HN7   H  HNH1  0   0.407    5.7853   0.9264   0.9733
 C3A  H101  H  HCH2  0   0.228    4.9556   2.4589  -0.7944
 C3A  H102  H  HCH2  0   0.238    4.1014   1.6532  -2.0951
 C3A  H11   H  HCR5  0   0.236    2.0316   2.8856  -1.5111
 C3A  H121  H  HCH2  0   0.231    4.4615   4.1751  -2.5636
 C3A  H122  H  HCH2  0   0.235    2.7860   4.4484  -3.0064
 C3A  H131  H  HCH2  0   0.195    4.4617   5.8619  -0.9354
 C3A  H132  H  HCH2  0   0.224    3.1444   6.5358  -1.8966
 C3A  H14   H  HNR5  0   0.346    2.5667   6.0122   0.4988
 C3A  H151  H  HCH2  0   0.228    2.0267   3.5795   0.7629
 C3A  H152  H  HCH2  0   0.190    3.7549   3.9490   0.7318
 C3A  H221  H  HCH2  0   0.318    0.1139  -5.1717  -0.8800
 C3A  H222  H  HCH2  0   0.318    0.0648  -4.9009   0.8591
 C3A  H24   H  HCR6  0   0.266   -1.3976  -3.0397   1.7793
 C3A  H25   H  HCR6  0   0.263   -3.5366  -1.8932   1.5570
 C3A  H27   H  HCR6  0   0.263   -3.7576  -3.1052  -2.5532
 C3A  H28   H  HCR6  0   0.265   -1.5973  -4.2508  -2.3217
 C3A  H31   H  HNH1  0   0.403   -4.6292  -0.2907   0.6318
 C3A  H32   H  HCR5  0   0.271   -7.4151  -0.6369  -0.2130
 C3A  H331  H  HCH2  0   0.263   -7.4339   0.0479   2.0720
 C3A  H332  H  HCH2  0   0.253   -6.0452   1.1091   1.8590
 C3A  H35   H  HCR6  0   0.248   -8.8624   2.4132   2.7523
 C3A  H36   H  HCR6  0   0.252  -10.1190   4.2463   1.6647
 C3A  H37   H  HCR6  0   0.252   -9.7924   4.7312  -0.7320
 C3A  H38   H  HCR6  0   0.247   -8.2101   3.3853  -2.0758
 C3A  H401  H  HCH2  0   0.252   -5.6476   1.6841  -1.0503
 C3A  H402  H  HCH2  0   0.258   -6.8804   0.8606  -2.0021

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
_chem_comp_bond.value_dist_neutron
 C3A  C2   C1    double    1.326  0.020  1.326
 C3A  C2   C3    single    1.491  0.020  1.491
 C3A  C2   H2    single    0.930  0.020  1.080
 C3A  C5   O4    single    1.332  0.020  1.332
 C3A  C5   O6    double    1.214  0.020  1.214
 C3A  C5   N7    single    1.349  0.020  1.349
 C3A  C1   H11A  single    0.930  0.020  1.080
 C3A  C1   H12   single    0.930  0.020  1.080
 C3A  C3   O4    single    1.434  0.020  1.434
 C3A  C3   H31A  single    0.970  0.020  1.090
 C3A  C3   H32A  single    0.970  0.020  1.090
 C3A  C8   C9    single    1.533  0.020  1.533
 C3A  C8   N7    single    1.434  0.020  1.434
 C3A  C8   C16   single    1.521  0.020  1.521
 C3A  C8   H8    single    0.970  0.020  1.090
 C3A  C9   C10   single    1.524  0.020  1.524
 C3A  C9   H91   single    0.970  0.020  1.090
 C3A  C9   H92   single    0.970  0.020  1.090
 C3A  N7   HN7   single    0.860  0.020  1.020
 C3A  C10  C11   single    1.522  0.020  1.522
 C3A  C10  H101  single    0.970  0.020  1.090
 C3A  C10  H102  single    0.970  0.020  1.090
 C3A  C11  C12   single    1.547  0.020  1.547
 C3A  C11  C15   single    1.535  0.020  1.535
 C3A  C11  H11   single    0.970  0.020  1.090
 C3A  C12  C13   single    1.533  0.020  1.533
 C3A  C12  H121  single    0.970  0.020  1.090
 C3A  C12  H122  single    0.970  0.020  1.090
 C3A  C13  N14   single    1.455  0.020  1.455
 C3A  C13  H131  single    0.970  0.020  1.090
 C3A  C13  H132  single    0.970  0.020  1.090
 C3A  N14  C15   single    1.451  0.020  1.451
 C3A  N14  H14   single    0.890  0.020  1.040
 C3A  C15  H151  single    0.970  0.020  1.090
 C3A  C15  H152  single    0.970  0.020  1.090
 C3A  C16  O17   double    1.202  0.020  1.202
 C3A  C16  C18   single    1.489  0.020  1.489
 C3A  C18  N19   aromatic  1.297  0.020  1.297
 C3A  C18  N41   aromatic  1.361  0.020  1.361
 C3A  N19  O20   aromatic  1.354  0.020  1.354
 C3A  O20  C21   aromatic  1.333  0.020  1.333
 C3A  C21  C22   single    1.484  0.020  1.484
 C3A  C21  N41   aromatic  1.289  0.020  1.289
 C3A  C22  C23   single    1.510  0.020  1.510
 C3A  C22  H221  single    0.970  0.020  1.090
 C3A  C22  H222  single    0.970  0.020  1.090
 C3A  C23  C24   aromatic  1.391  0.020  1.391
 C3A  C23  C28   aromatic  1.390  0.020  1.390
 C3A  C24  C25   aromatic  1.386  0.020  1.386
 C3A  C24  H24   single    0.930  0.020  1.080
 C3A  C25  C26   aromatic  1.393  0.020  1.393
 C3A  C25  H25   single    0.930  0.020  1.080
 C3A  C26  C27   aromatic  1.392  0.020  1.392
 C3A  C26  C29   single    1.495  0.020  1.495
 C3A  C27  C28   aromatic  1.385  0.020  1.385
 C3A  C27  H27   single    0.930  0.020  1.080
 C3A  C28  H28   single    0.930  0.020  1.080
 C3A  C29  O30   double    1.224  0.020  1.224
 C3A  C29  N31   single    1.345  0.020  1.345
 C3A  N31  C32   single    1.442  0.020  1.442
 C3A  N31  H31   single    0.860  0.020  1.020
 C3A  C32  C33   single    1.537  0.020  1.537
 C3A  C32  C40   single    1.542  0.020  1.542
 C3A  C32  H32   single    0.970  0.020  1.090
 C3A  C33  C34   single    1.502  0.020  1.502
 C3A  C33  H331  single    0.970  0.020  1.090
 C3A  C33  H332  single    0.970  0.020  1.090
 C3A  C34  C35   aromatic  1.386  0.020  1.386
 C3A  C34  C39   aromatic  1.394  0.020  1.394
 C3A  C35  C36   aromatic  1.392  0.020  1.392
 C3A  C35  H35   single    0.930  0.020  1.080
 C3A  C36  C37   aromatic  1.391  0.020  1.391
 C3A  C36  H36   single    0.930  0.020  1.080
 C3A  C37  C38   aromatic  1.392  0.020  1.392
 C3A  C37  H37   single    0.930  0.020  1.080
 C3A  C38  C39   aromatic  1.386  0.020  1.386
 C3A  C38  H38   single    0.930  0.020  1.080
 C3A  C39  C40   single    1.502  0.020  1.502
 C3A  C40  H401  single    0.970  0.020  1.090
 C3A  C40  H402  single    0.970  0.020  1.090

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
 C3A  H2    C2   C3    116.47  3.000
 C3A  H2    C2   C1    120.09  3.000
 C3A  C3    C2   C1    123.40  3.000
 C3A  N7    C5   O6    124.01  3.000
 C3A  N7    C5   O4    111.43  3.000
 C3A  O6    C5   O4    124.55  3.000
 C3A  H12   C1   H11A  116.73  3.000
 C3A  H12   C1   C2    121.85  3.000
 C3A  H11A  C1   C2    121.43  3.000
 C3A  H32A  C3   H31A  108.08  3.000
 C3A  H32A  C3   O4    110.47  3.000
 C3A  H31A  C3   O4    109.67  3.000
 C3A  H32A  C3   C2    111.05  3.000
 C3A  H31A  C3   C2    110.29  3.000
 C3A  O4    C3   C2    107.30  3.000
 C3A  C3    O4   C5    116.95  3.000
 C3A  H8    C8   C16   108.42  3.000
 C3A  H8    C8   N7    109.49  3.000
 C3A  C16   C8   N7    110.98  3.000
 C3A  H8    C8   C9    108.01  3.000
 C3A  C16   C8   C9    109.44  3.000
 C3A  N7    C8   C9    110.42  3.000
 C3A  H92   C9   H91   106.37  3.000
 C3A  H92   C9   C10   110.84  3.000
 C3A  H91   C9   C10   108.98  3.000
 C3A  H92   C9   C8    109.11  3.000
 C3A  H91   C9   C8    108.78  3.000
 C3A  C10   C9   C8    112.56  3.000
 C3A  HN7   N7   C8    118.93  3.000
 C3A  HN7   N7   C5    119.32  3.000
 C3A  C8    N7   C5    120.17  3.000
 C3A  H102  C10  H101  106.32  3.000
 C3A  H102  C10  C11   109.43  3.000
 C3A  H101  C10  C11   109.08  3.000
 C3A  H102  C10  C9    108.85  3.000
 C3A  H101  C10  C9    110.54  3.000
 C3A  C11   C10  C9    112.43  3.000
 C3A  H11   C11  C15   108.55  3.000
 C3A  H11   C11  C12   109.08  3.000
 C3A  C15   C11  C12   103.60  3.000
 C3A  H11   C11  C10   108.35  3.000
 C3A  C15   C11  C10   113.56  3.000
 C3A  C12   C11  C10   113.51  3.000
 C3A  H122  C12  H121  107.05  3.000
 C3A  H122  C12  C13   111.11  3.000
 C3A  H121  C12  C13   111.35  3.000
 C3A  H122  C12  C11   110.55  3.000
 C3A  H121  C12  C11   112.01  3.000
 C3A  C13   C12  C11   104.84  3.000
 C3A  H132  C13  H131  107.22  3.000
 C3A  H132  C13  N14   111.20  3.000
 C3A  H131  C13  N14   112.65  3.000
 C3A  H132  C13  C12   112.97  3.000
 C3A  H131  C13  C12   109.74  3.000
 C3A  N14   C13  C12   103.15  3.000
 C3A  H14   N14  C15   111.78  3.000
 C3A  H14   N14  C13   111.75  3.000
 C3A  C15   N14  C13   104.71  3.000
 C3A  H152  C15  H151  107.21  3.000
 C3A  H152  C15  N14   112.82  3.000
 C3A  H151  C15  N14   111.21  3.000
 C3A  H152  C15  C11   109.54  3.000
 C3A  H151  C15  C11   112.92  3.000
 C3A  N14   C15  C11   103.22  3.000
 C3A  C18   C16  O17   119.42  3.000
 C3A  C18   C16  C8    116.97  3.000
 C3A  O17   C16  C8    123.60  3.000
 C3A  N41   C18  N19   114.04  3.000
 C3A  N41   C18  C16   123.38  3.000
 C3A  N19   C18  C16   122.58  3.000
 C3A  O20   N19  C18   103.85  3.000
 C3A  C21   O20  N19   107.52  3.000
 C3A  N41   C21  C22   129.23  3.000
 C3A  N41   C21  O20   112.22  3.000
 C3A  C22   C21  O20   118.53  3.000
 C3A  H222  C22  H221  107.67  3.000
 C3A  H222  C22  C23   110.85  3.000
 C3A  H221  C22  C23   110.57  3.000
 C3A  H222  C22  C21   107.66  3.000
 C3A  H221  C22  C21   109.30  3.000
 C3A  C23   C22  C21   110.69  3.000
 C3A  C28   C23  C24   119.12  3.000
 C3A  C28   C23  C22   120.81  3.000
 C3A  C24   C23  C22   120.07  3.000
 C3A  H24   C24  C25   119.48  3.000
 C3A  H24   C24  C23   119.99  3.000
 C3A  C25   C24  C23   120.52  3.000
 C3A  H25   C25  C26   120.98  3.000
 C3A  H25   C25  C24   118.61  3.000
 C3A  C26   C25  C24   120.39  3.000
 C3A  C29   C26  C27   118.27  3.000
 C3A  C29   C26  C25   122.69  3.000
 C3A  C27   C26  C25   119.01  3.000
 C3A  H27   C27  C28   119.65  3.000
 C3A  H27   C27  C26   119.85  3.000
 C3A  C28   C27  C26   120.50  3.000
 C3A  H28   C28  C27   119.65  3.000
 C3A  H28   C28  C23   119.89  3.000
 C3A  C27   C28  C23   120.45  3.000
 C3A  N31   C29  O30   122.97  3.000
 C3A  N31   C29  C26   116.04  3.000
 C3A  O30   C29  C26   120.99  3.000
 C3A  H31   N31  C32   116.99  3.000
 C3A  H31   N31  C29   118.91  3.000
 C3A  C32   N31  C29   122.94  3.000
 C3A  H32   C32  C40   108.35  3.000
 C3A  H32   C32  C33   108.19  3.000
 C3A  C40   C32  C33   104.77  3.000
 C3A  H32   C32  N31   107.83  3.000
 C3A  C40   C32  N31   115.06  3.000
 C3A  C33   C32  N31   112.40  3.000
 C3A  H332  C33  H331  107.22  3.000
 C3A  H332  C33  C34   110.22  3.000
 C3A  H331  C33  C34   113.78  3.000
 C3A  H332  C33  C32   110.74  3.000
 C3A  H331  C33  C32   112.53  3.000
 C3A  C34   C33  C32   102.36  3.000
 C3A  C39   C34  C35   120.57  3.000
 C3A  C39   C34  C33   110.39  3.000
 C3A  C35   C34  C33   129.04  3.000
 C3A  H35   C35  C36   120.24  3.000
 C3A  H35   C35  C34   120.74  3.000
 C3A  C36   C35  C34   119.02  3.000
 C3A  H36   C36  C37   119.82  3.000
 C3A  H36   C36  C35   119.73  3.000
 C3A  C37   C36  C35   120.45  3.000
 C3A  H37   C37  C38   119.74  3.000
 C3A  H37   C37  C36   119.81  3.000
 C3A  C38   C37  C36   120.45  3.000
 C3A  H38   C38  C39   120.73  3.000
 C3A  H38   C38  C37   120.21  3.000
 C3A  C39   C38  C37   119.06  3.000
 C3A  C40   C39  C38   129.24  3.000
 C3A  C40   C39  C34   110.30  3.000
 C3A  C38   C39  C34   120.46  3.000
 C3A  H402  C40  H401  107.40  3.000
 C3A  H402  C40  C39   113.92  3.000
 C3A  H401  C40  C39   110.54  3.000
 C3A  H402  C40  C32   112.52  3.000
 C3A  H401  C40  C32   110.16  3.000
 C3A  C39   C40  C32   102.29  3.000
 C3A  C21   N41  C18   102.36  3.000

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
 C3A  CONST_01  C21   O20  N19  C18     0.00   0.0  0
 C3A  CONST_02  O20   C21  N41  C18     0.00   0.0  0
 C3A  CONST_03  C21   N41  C18  N19     0.00   0.0  0
 C3A  CONST_04  N41   C21  O20  N19     0.00   0.0  0
 C3A  CONST_05  N41   C18  N19  O20     0.00   0.0  0
 C3A  CONST_06  C26   C25  C24  C23     0.00   0.0  0
 C3A  CONST_07  C26   C27  C28  C23     0.00   0.0  0
 C3A  CONST_08  C27   C28  C23  C24     0.00   0.0  0
 C3A  CONST_09  C27   C26  C25  C24     0.00   0.0  0
 C3A  CONST_10  C28   C23  C24  C25     0.00   0.0  0
 C3A  CONST_11  C28   C27  C26  C25     0.00   0.0  0
 C3A  CONST_12  C37   C36  C35  C34     0.00   0.0  0
 C3A  CONST_13  C37   C38  C39  C34     0.00   0.0  0
 C3A  CONST_14  C38   C39  C34  C35     0.00   0.0  0
 C3A  CONST_15  C38   C37  C36  C35     0.00   0.0  0
 C3A  CONST_16  C39   C34  C35  C36     0.00   0.0  0
 C3A  CONST_17  C39   C38  C37  C36     0.00   0.0  0
 C3A  CONST_18  O20   N19  C18  C16   180.00   0.0  0
 C3A  CONST_19  C21   N41  C18  C16   180.00   0.0  0
 C3A  CONST_20  C22   C21  N41  C18   180.00   0.0  0
 C3A  CONST_21  C22   C21  O20  N19   180.00   0.0  0
 C3A  CONST_22  C25   C24  C23  C22   180.00   0.0  0
 C3A  CONST_23  C27   C28  C23  C22   180.00   0.0  0
 C3A  CONST_24  C29   C26  C25  C24   180.00   0.0  0
 C3A  CONST_25  C29   C26  C27  C28   180.00   0.0  0
 C3A  CONST_26  H25   C25  C24  C23   180.00   0.0  0
 C3A  CONST_27  H27   C27  C28  C23   180.00   0.0  0
 C3A  CONST_28  H28   C28  C23  C24   180.00   0.0  0
 C3A  CONST_29  H24   C24  C25  C26   180.00   0.0  0
 C3A  CONST_30  H35   C35  C34  C33     0.00   0.0  0
 C3A  CONST_31  H36   C36  C35  C34   180.00   0.0  0
 C3A  CONST_32  H38   C38  C39  C34   180.00   0.0  0
 C3A  CONST_33  H37   C37  C36  C35   180.00   0.0  0
 C3A  CONST_34  C32   N31  C29  C26   180.00   0.0  0
 C3A  CONST_35  C32   N31  C29  O30     0.00   0.0  0
 C3A  CONST_36  H31   N31  C29  C26     0.00   0.0  0
 C3A  Var_01    N14   C13  C12  C11   -24.07  30.0  1
 C3A  Var_02    C13   N14  C15  C11   -45.02  30.0  1
 C3A  Var_03    C15   N14  C13  C12    43.30  30.0  1
 C3A  Var_04    C35   C34  C33  C32   161.42  30.0  1
 C3A  Var_05    C34   C39  C40  C32    18.95  30.0  1
 C3A  Var_06    C23   C22  C21  O20   -68.80  30.0  2
 C3A  Var_07    C24   C23  C22  C21   -79.72  30.0  2
 C3A  Var_08    N19   C18  C16  C8      8.61  30.0  2
 C3A  Var_09    O30   C29  C26  C25  -152.59  30.0  2
 C3A  Var_10    C11   C10  C9   C8    175.61  30.0  3
 C3A  Var_11    O4    C3   C2   C1    125.48  30.0  3
 C3A  Var_12    O6    C5   O4   C3      0.03  30.0  1
 C3A  Var_13    C8    N7   C5   O4   -175.32  30.0  2
 C3A  Var_14    H11A  C1   C2   C3    177.27   0.0  2
 C3A  Var_15    H31A  C3   O4   C5     57.58  30.0  1

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
 C3A  chir_01  C8   C9   N7   C16  negativ
 C3A  chir_02  C11  C10  C12  C15  positiv
 C3A  chir_03  C32  N31  C33  C40  negativ

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
 C3A  plan-1  C16   0.020
 C3A  plan-1  C18   0.020
 C3A  plan-1  N19   0.020
 C3A  plan-1  O20   0.020
 C3A  plan-1  C21   0.020
 C3A  plan-1  C22   0.020
 C3A  plan-1  N41   0.020
 C3A  plan-2  C33   0.020
 C3A  plan-2  C34   0.020
 C3A  plan-2  C35   0.020
 C3A  plan-2  C36   0.020
 C3A  plan-2  C37   0.020
 C3A  plan-2  C38   0.020
 C3A  plan-2  C39   0.020
 C3A  plan-2  C40   0.020
 C3A  plan-2  H35   0.020
 C3A  plan-2  H36   0.020
 C3A  plan-2  H37   0.020
 C3A  plan-2  H38   0.020
 C3A  plan-3  C22   0.020
 C3A  plan-3  C23   0.020
 C3A  plan-3  C24   0.020
 C3A  plan-3  C25   0.020
 C3A  plan-3  C26   0.020
 C3A  plan-3  C27   0.020
 C3A  plan-3  C28   0.020
 C3A  plan-3  C29   0.020
 C3A  plan-3  H24   0.020
 C3A  plan-3  H25   0.020
 C3A  plan-3  H27   0.020
 C3A  plan-3  H28   0.020
 C3A  plan-4  C26   0.020
 C3A  plan-4  C29   0.020
 C3A  plan-4  O30   0.020
 C3A  plan-4  N31   0.020
 C3A  plan-4  C32   0.020
 C3A  plan-4  H31   0.020
 C3A  plan-5  C8    0.020
 C3A  plan-5  C16   0.020
 C3A  plan-5  O17   0.020
 C3A  plan-5  C18   0.020
 C3A  plan-6  C2    0.020
 C3A  plan-6  C1    0.020
 C3A  plan-6  C3    0.020
 C3A  plan-6  H2    0.020
 C3A  plan-6  H11A  0.020
 C3A  plan-6  H12   0.020
 C3A  plan-7  C5    0.020
 C3A  plan-7  O4    0.020
 C3A  plan-7  O6    0.020
 C3A  plan-7  N7    0.020

