# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Aug  1 03:07:13 2021
#   Inital geometry file: a 196 line input string
#   Ligand name: N-[(3-carboxybenzyl)sulfonyl]-D-isoleucyl-N-(4-carbamimidoylbenzyl)-5-imino-L-ornithinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@@H](C)[C@@H](N[S](=O)(=O)Cc1cccc(c1)C(O)=O)C(=O)N[C@@H](CCC(N)=N)C(=O)NCc2ccc(cc2)C(N)=N
#
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
 3CB  3CB  N-[(3-carboxybenzyl)sulfonyl]-D-isoleucyl-N-(4-carbamimidoylbenzyl)-5-imino-L-ornithinamide  ligand  78  41  .  2022-03-10  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3CB
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
 3CB  C15   C  C     0   0.577  35.8846   7.3509   9.9341
 3CB  O1    O  O     0  -0.479  35.2213   7.8585  10.8249
 3CB  N17   N  NH1   0  -0.619  35.6543   7.5695   8.6298
 3CB  C18   C  CH1   0  -0.214  34.4781   8.2594   8.1685
 3CB  C19   C  CH2   0  -0.457  34.6558   8.7085   6.7181
 3CB  C20   C  CH2   0  -0.542  35.7683   9.7487   6.5709
 3CB  C28   C  C     0   0.566  33.2695   7.3259   8.2888
 3CB  O30   O  O     0  -0.463  33.3974   6.1154   8.2173
 3CB  N31   N  NH1   0  -0.637  32.0860   7.9358   8.4416
 3CB  C32   C  CH2   0  -0.327  30.8536   7.1992   8.5578
 3CB  C16   C  CR16  0  -0.264  29.5831   5.6520  10.0528
 3CB  C17   C  CR16  0  -0.280  29.3129   5.0663  11.2756
 3CB  C22   C  CR6   0   0.011  30.0611   5.3999  12.4029
 3CB  C23   C  CR16  0  -0.266  31.0826   6.3339  12.2681
 3CB  C24   C  CR16  0  -0.283  31.3584   6.9136  11.0375
 3CB  C25   C  CR6   0   0.080  30.6126   6.5801   9.9151
 3CB  N1    N  N     0  -0.641  29.3658   3.5483  13.8544
 3CB  C2    C  C     0   0.367  35.8792  10.2443   5.1483
 3CB  N5    N  NH2   0  -0.797  36.5197   9.3928   4.3030
 3CB  N3    N  N     0  -0.656  35.4309  11.3637   4.7262
 3CB  C1    C  CH1   0  -0.253  38.3369   7.2112  10.5558
 3CB  C4    C  CH2   0  -0.412  39.4860   6.2796  10.9625
 3CB  N4    N  NC1   0  -0.741  36.7533   5.5554  11.3715
 3CB  C5    C  CH1   0  -0.198  37.0538   6.4172  10.2456
 3CB  S1    S  S     0   1.381  35.7681   4.2463  11.2676
 3CB  O4    O  OS    0  -0.661  36.1202   3.3645  12.3700
 3CB  O3    O  OS    0  -0.662  35.8575   3.7535   9.9013
 3CB  C9    C  CH2   0  -0.733  34.0874   4.8228  11.5580
 3CB  C6    C  CH3   0  -0.684  39.8131   5.1804   9.9604
 3CB  C8    C  CR6   0   0.142  33.1108   3.6932  11.4671
 3CB  C7    C  CR16  0  -0.306  32.3358   3.5425  10.3267
 3CB  C12   C  CR6   0  -0.062  31.3896   2.5255  10.2473
 3CB  C10   C  CR16  0  -0.278  31.2365   1.6366  11.3093
 3CB  C11   C  CR16  0  -0.224  32.0225   1.7776  12.4425
 3CB  C13   C  CR16  0  -0.257  32.9515   2.8025  12.5250
 3CB  N2    N  NH2   0  -0.807  29.9971   5.5374  14.8032
 3CB  C14   C  C     0   0.531  30.5623   2.4414   9.0199
 3CB  O2    O  OH1   0  -0.596  29.5889   1.5430   9.1113
 3CB  O5    O  O     0  -0.431  30.7442   3.1169   8.0358
 3CB  H17   H  HNH1  0   0.404  36.1459   6.9999   7.9584
 3CB  H18   H  HCH1  0   0.286  34.3225   9.1446   8.7908
 3CB  H191  H  HCH2  0   0.272  33.7142   9.1375   6.3702
 3CB  H192  H  HCH2  0   0.256  34.8521   7.8355   6.0885
 3CB  H201  H  HCH2  0   0.258  36.7255   9.3270   6.8869
 3CB  H202  H  HCH2  0   0.265  35.5615  10.5941   7.2294
 3CB  H31   H  HNH1  0   0.410  32.0555   8.9362   8.5543
 3CB  H321  H  HCH2  0   0.265  30.8245   6.4146   7.7998
 3CB  H322  H  HCH2  0   0.280  30.0403   7.8884   8.3262
 3CB  H16   H  HCR6  0   0.248  28.9877   5.3786   9.1896
 3CB  H2    H  HCR6  0   0.256  28.5023   4.3519  11.3532
 3CB  H23   H  HCR6  0   0.257  31.6905   6.6028  13.1229
 3CB  H24   H  HCR6  0   0.247  32.1742   7.6219  10.9648
 3CB  HN1   H  H     0   0.332  29.3648   3.0631  12.9647
 3CB  HN51  H  HNH2  0   0.392  36.6495   8.4319   4.5668
 3CB  HN52  H  HNH2  0   0.382  36.4367   9.5586   3.3136
 3CB  HN3   H  H     0   0.324  35.0232  11.8826   5.4946
 3CB  H1    H  HCH1  0   0.248  38.1253   7.8628  11.4119
 3CB  H41   H  HCH2  0   0.233  39.2654   5.8261  11.9304
 3CB  H42   H  HCH2  0   0.229  40.3700   6.9042  11.1178
 3CB  HN4   H  HNC1  0   0.417  36.7734   5.9872  12.2882
 3CB  H5    H  HCH1  0   0.283  37.2506   5.7771   9.3833
 3CB  H91   H  HCH2  0   0.330  33.8822   5.5839  10.8094
 3CB  H92   H  HCH2  0   0.313  34.0890   5.2923  12.5430
 3CB  H61   H  HCH3  0   0.225  40.0000   5.5742   8.9603
 3CB  H62   H  HCH3  0   0.237  40.7109   4.6434  10.2679
 3CB  H63   H  HCH3  0   0.221  39.0109   4.4443   9.8853
 3CB  H7    H  HCR6  0   0.299  32.4434   4.2440   9.5090
 3CB  H10   H  HCR6  0   0.268  30.5071   0.8397  11.2679
 3CB  H11   H  HCR6  0   0.262  31.9014   1.0909  13.2690
 3CB  H13   H  HCR6  0   0.260  33.5436   2.9188  13.4234
 3CB  HN21  H  HNH2  0   0.390  29.8745   6.5316  14.7083
 3CB  HN22  H  HNH2  0   0.381  29.6880   5.1662  15.6874
 3CB  HO2   H  HOH1  0   0.485  29.0866   1.5173   8.2835
 3CB  C26   C  C     0   0.331  29.7684   4.7526  13.7104
 3CB  C3    C  CH3   0  -0.680  38.7276   8.1066   9.3811
 3CB  H31A  H  HCH3  0   0.226  38.7995   7.5497   8.4452
 3CB  H32   H  HCH3  0   0.243  38.0180   8.9188   9.2287
 3CB  H33   H  HCH3  0   0.243  39.7006   8.5603   9.5694

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
 3CB  C15  O1    double    1.221  0.020  1.221
 3CB  C15  N17   single    1.342  0.020  1.342
 3CB  C15  C5    single    1.528  0.020  1.528
 3CB  N17  C18   single    1.439  0.020  1.439
 3CB  N17  H17   single    0.860  0.020  1.020
 3CB  C18  C19   single    1.529  0.020  1.529
 3CB  C18  C28   single    1.532  0.020  1.532
 3CB  C18  H18   single    0.970  0.020  1.090
 3CB  C19  C20   single    1.530  0.020  1.530
 3CB  C19  H191  single    0.970  0.020  1.090
 3CB  C19  H192  single    0.970  0.020  1.090
 3CB  C20  C2    single    1.511  0.020  1.511
 3CB  C20  H201  single    0.970  0.020  1.090
 3CB  C20  H202  single    0.970  0.020  1.090
 3CB  C28  O30   double    1.219  0.020  1.219
 3CB  C28  N31   single    1.340  0.020  1.340
 3CB  N31  C32   single    1.440  0.020  1.440
 3CB  N31  H31   single    0.860  0.020  1.020
 3CB  C32  C25   single    1.511  0.020  1.511
 3CB  C32  H321  single    0.970  0.020  1.090
 3CB  C32  H322  single    0.970  0.020  1.090
 3CB  C16  C17   aromatic  1.383  0.020  1.383
 3CB  C16  C25   aromatic  1.393  0.020  1.393
 3CB  C16  H16   single    0.930  0.020  1.080
 3CB  C17  C22   aromatic  1.394  0.020  1.394
 3CB  C17  H2    single    0.930  0.020  1.080
 3CB  C22  C23   aromatic  1.391  0.020  1.391
 3CB  C22  C26   single    1.488  0.020  1.488
 3CB  C23  C24   aromatic  1.388  0.020  1.388
 3CB  C23  H23   single    0.930  0.020  1.080
 3CB  C24  C25   aromatic  1.388  0.020  1.388
 3CB  C24  H24   single    0.930  0.020  1.080
 3CB  C26  N1    double    1.278  0.020  1.278
 3CB  C26  N2    single    1.365  0.020  1.365
 3CB  N1   HN1   single    0.890  0.020  1.040
 3CB  C2   N5    single    1.360  0.020  1.360
 3CB  C2   N3    double    1.278  0.020  1.278
 3CB  N5   HN51  single    0.890  0.020  1.040
 3CB  N5   HN52  single    0.890  0.020  1.040
 3CB  N3   HN3   single    0.890  0.020  1.040
 3CB  C1   C4    single    1.534  0.020  1.534
 3CB  C1   C5    single    1.541  0.020  1.541
 3CB  C1   C3    single    1.528  0.020  1.528
 3CB  C1   H1    single    0.970  0.020  1.090
 3CB  C4   C6    single    1.523  0.020  1.523
 3CB  C4   H41   single    0.970  0.020  1.090
 3CB  C4   H42   single    0.970  0.020  1.090
 3CB  N4   C5    single    1.449  0.020  1.449
 3CB  N4   S1    single    1.642  0.020  1.642
 3CB  N4   HN4   single    0.890  0.020  1.040
 3CB  C5   H5    single    0.970  0.020  1.090
 3CB  C3   H31A  single    0.970  0.020  1.090
 3CB  C3   H32   single    0.970  0.020  1.090
 3CB  C3   H33   single    0.970  0.020  1.090
 3CB  S1   O4    double    1.455  0.020  1.455
 3CB  S1   O3    double    1.455  0.020  1.455
 3CB  S1   C9    single    1.800  0.020  1.800
 3CB  C9   C8    single    1.496  0.020  1.496
 3CB  C9   H91   single    0.970  0.020  1.090
 3CB  C9   H92   single    0.970  0.020  1.090
 3CB  C6   H61   single    0.970  0.020  1.090
 3CB  C6   H62   single    0.970  0.020  1.090
 3CB  C6   H63   single    0.970  0.020  1.090
 3CB  C8   C7    aromatic  1.387  0.020  1.387
 3CB  C8   C13   aromatic  1.392  0.020  1.392
 3CB  C7   C12   aromatic  1.391  0.020  1.391
 3CB  C7   H7    single    0.930  0.020  1.080
 3CB  C12  C10   aromatic  1.393  0.020  1.393
 3CB  C12  C14   single    1.483  0.020  1.483
 3CB  C10  C11   aromatic  1.386  0.020  1.386
 3CB  C10  H10   single    0.930  0.020  1.080
 3CB  C11  C13   aromatic  1.386  0.020  1.386
 3CB  C11  H11   single    0.930  0.020  1.080
 3CB  C13  H13   single    0.930  0.020  1.080
 3CB  N2   HN21  single    0.890  0.020  1.040
 3CB  N2   HN22  single    0.890  0.020  1.040
 3CB  C14  O2    single    1.328  0.020  1.328
 3CB  C14  O5    double    1.207  0.020  1.207
 3CB  O2   HO2   single    0.850  0.020  0.980

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
 3CB  C5    C15  N17   115.39  3.000
 3CB  C5    C15  O1    121.39  3.000
 3CB  N17   C15  O1    123.23  3.000
 3CB  H17   N17  C18   117.11  3.000
 3CB  H17   N17  C15   118.12  3.000
 3CB  C18   N17  C15   121.98  3.000
 3CB  H18   C18  C28   109.66  3.000
 3CB  H18   C18  C19   108.59  3.000
 3CB  C28   C18  C19   110.19  3.000
 3CB  H18   C18  N17   108.78  3.000
 3CB  C28   C18  N17   109.11  3.000
 3CB  C19   C18  N17   110.48  3.000
 3CB  H192  C19  H191  106.56  3.000
 3CB  H192  C19  C20   110.89  3.000
 3CB  H191  C19  C20   109.23  3.000
 3CB  H192  C19  C18   109.42  3.000
 3CB  H191  C19  C18   108.52  3.000
 3CB  C20   C19  C18   112.05  3.000
 3CB  H202  C20  H201  106.89  3.000
 3CB  H202  C20  C2    109.15  3.000
 3CB  H201  C20  C2    109.55  3.000
 3CB  H202  C20  C19   109.32  3.000
 3CB  H201  C20  C19   110.29  3.000
 3CB  C2    C20  C19   111.53  3.000
 3CB  N31   C28  O30   123.45  3.000
 3CB  N31   C28  C18   115.36  3.000
 3CB  O30   C28  C18   121.17  3.000
 3CB  H31   N31  C32   118.23  3.000
 3CB  H31   N31  C28   119.44  3.000
 3CB  C32   N31  C28   122.14  3.000
 3CB  H322  C32  H321  106.67  3.000
 3CB  H322  C32  C25   109.31  3.000
 3CB  H321  C32  C25   108.97  3.000
 3CB  H322  C32  N31   107.31  3.000
 3CB  H321  C32  N31   109.54  3.000
 3CB  C25   C32  N31   114.73  3.000
 3CB  H16   C16  C25   119.70  3.000
 3CB  H16   C16  C17   119.35  3.000
 3CB  C25   C16  C17   120.94  3.000
 3CB  H2    C17  C22   120.11  3.000
 3CB  H2    C17  C16   119.28  3.000
 3CB  C22   C17  C16   120.60  3.000
 3CB  C26   C22  C23   121.46  3.000
 3CB  C26   C22  C17   120.07  3.000
 3CB  C23   C22  C17   118.47  3.000
 3CB  H23   C23  C24   118.99  3.000
 3CB  H23   C23  C22   120.17  3.000
 3CB  C24   C23  C22   120.82  3.000
 3CB  H24   C24  C25   120.50  3.000
 3CB  H24   C24  C23   118.84  3.000
 3CB  C25   C24  C23   120.65  3.000
 3CB  C24   C25  C16   118.50  3.000
 3CB  C24   C25  C32   122.83  3.000
 3CB  C16   C25  C32   118.66  3.000
 3CB  HN1   N1   C26   110.65  3.000
 3CB  N3    C2   N5    120.56  3.000
 3CB  N3    C2   C20   124.94  3.000
 3CB  N5    C2   C20   114.49  3.000
 3CB  HN52  N5   HN51  115.22  3.000
 3CB  HN52  N5   C2    117.96  3.000
 3CB  HN51  N5   C2    119.76  3.000
 3CB  HN3   N3   C2    109.85  3.000
 3CB  H1    C1   C3    107.55  3.000
 3CB  H1    C1   C5    107.62  3.000
 3CB  C3    C1   C5    111.11  3.000
 3CB  H1    C1   C4    107.36  3.000
 3CB  C3    C1   C4    111.60  3.000
 3CB  C5    C1   C4    111.36  3.000
 3CB  H42   C4   H41   105.95  3.000
 3CB  H42   C4   C6    109.40  3.000
 3CB  H41   C4   C6    109.09  3.000
 3CB  H42   C4   C1    107.23  3.000
 3CB  H41   C4   C1    109.64  3.000
 3CB  C6    C4   C1    115.13  3.000
 3CB  HN4   N4   S1    114.13  3.000
 3CB  HN4   N4   C5    116.44  3.000
 3CB  S1    N4   C5    123.33  3.000
 3CB  H5    C5   N4    107.59  3.000
 3CB  H5    C5   C1    108.13  3.000
 3CB  N4    C5   C1    108.83  3.000
 3CB  H5    C5   C15   109.58  3.000
 3CB  N4    C5   C15   111.28  3.000
 3CB  C1    C5   C15   111.30  3.000
 3CB  C9    S1   O3    108.49  3.000
 3CB  C9    S1   O4    107.32  3.000
 3CB  O3    S1   O4    119.43  3.000
 3CB  C9    S1   N4    107.14  3.000
 3CB  O3    S1   N4    107.01  3.000
 3CB  O4    S1   N4    106.87  3.000
 3CB  H92   C9   H91   108.70  3.000
 3CB  H92   C9   C8    112.38  3.000
 3CB  H91   C9   C8    111.32  3.000
 3CB  H92   C9   S1    106.38  3.000
 3CB  H91   C9   S1    106.82  3.000
 3CB  C8    C9   S1    110.97  3.000
 3CB  H63   C6   H62   107.00  3.000
 3CB  H63   C6   H61   107.83  3.000
 3CB  H62   C6   H61   107.17  3.000
 3CB  H63   C6   C4    111.98  3.000
 3CB  H62   C6   C4    110.29  3.000
 3CB  H61   C6   C4    112.30  3.000
 3CB  C13   C8   C7    119.43  3.000
 3CB  C13   C8   C9    120.77  3.000
 3CB  C7    C8   C9    119.78  3.000
 3CB  H7    C7   C12   119.87  3.000
 3CB  H7    C7   C8    119.67  3.000
 3CB  C12   C7   C8    120.41  3.000
 3CB  C14   C12  C10   122.24  3.000
 3CB  C14   C12  C7    117.91  3.000
 3CB  C10   C12  C7    119.84  3.000
 3CB  H10   C10  C11   119.26  3.000
 3CB  H10   C10  C12   121.01  3.000
 3CB  C11   C10  C12   119.73  3.000
 3CB  H11   C11  C13   119.95  3.000
 3CB  H11   C11  C10   119.78  3.000
 3CB  C13   C11  C10   120.27  3.000
 3CB  H13   C13  C11   119.72  3.000
 3CB  H13   C13  C8    119.96  3.000
 3CB  C11   C13  C8    120.31  3.000
 3CB  HN22  N2   HN21  114.16  3.000
 3CB  HN22  N2   C26   116.07  3.000
 3CB  HN21  N2   C26   118.18  3.000
 3CB  O5    C14  O2    123.03  3.000
 3CB  O5    C14  C12   123.99  3.000
 3CB  O2    C14  C12   112.98  3.000
 3CB  HO2   O2   C14   109.83  3.000
 3CB  N2    C26  N1    120.30  3.000
 3CB  N2    C26  C22   114.86  3.000
 3CB  N1    C26  C22   124.82  3.000
 3CB  H33   C3   H32   107.18  3.000
 3CB  H33   C3   H31A  107.57  3.000
 3CB  H32   C3   H31A  107.67  3.000
 3CB  H33   C3   C1    109.84  3.000
 3CB  H32   C3   C1    112.21  3.000
 3CB  H31A  C3   C1    112.15  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
 3CB  CONST_01  C23   C22  C17  C16     0.00   0.0  0
 3CB  CONST_02  C23   C24  C25  C16     0.00   0.0  0
 3CB  CONST_03  C24   C25  C16  C17     0.00   0.0  0
 3CB  CONST_04  C24   C23  C22  C17     0.00   0.0  0
 3CB  CONST_05  C25   C16  C17  C22     0.00   0.0  0
 3CB  CONST_06  C25   C24  C23  C22     0.00   0.0  0
 3CB  CONST_07  C10   C12  C7   C8      0.00   0.0  0
 3CB  CONST_08  C10   C11  C13  C8      0.00   0.0  0
 3CB  CONST_09  C11   C13  C8   C7      0.00   0.0  0
 3CB  CONST_10  C11   C10  C12  C7      0.00   0.0  0
 3CB  CONST_11  C13   C8   C7   C12     0.00   0.0  0
 3CB  CONST_12  C13   C11  C10  C12     0.00   0.0  0
 3CB  CONST_13  C17   C16  C25  C32   180.00   0.0  0
 3CB  CONST_14  C23   C24  C25  C32   180.00   0.0  0
 3CB  CONST_15  C26   C22  C17  C16   180.00   0.0  0
 3CB  CONST_16  C26   C22  C23  C24   180.00   0.0  0
 3CB  CONST_17  C12   C7   C8   C9    180.00   0.0  0
 3CB  CONST_18  C11   C13  C8   C9    180.00   0.0  0
 3CB  CONST_19  C14   C12  C7   C8    180.00   0.0  0
 3CB  CONST_20  C14   C12  C10  C11   180.00   0.0  0
 3CB  CONST_21  H24   C24  C25  C16   180.00   0.0  0
 3CB  CONST_22  H23   C23  C22  C17   180.00   0.0  0
 3CB  CONST_23  H16   C16  C17  C22   180.00   0.0  0
 3CB  CONST_24  H2    C17  C22  C23   180.00   0.0  0
 3CB  CONST_25  H11   C11  C13  C8    180.00   0.0  0
 3CB  CONST_26  H13   C13  C8   C7    180.00   0.0  0
 3CB  CONST_27  H10   C10  C12  C7    180.00   0.0  0
 3CB  CONST_28  H7    C7   C12  C10   180.00   0.0  0
 3CB  CONST_29  HN1   N1   C26  C22     0.00   0.0  0
 3CB  CONST_31  HN22  N2   C26  C22   180.00   0.0  0
 3CB  CONST_32  HO2   O2   C14  C12   180.00   0.0  0
 3CB  CONST_33  C18   N17  C15  O1      0.00   0.0  0
 3CB  CONST_34  C5    C15  N17  C18   180.00   0.0  0
 3CB  CONST_35  C32   N31  C28  C18   180.00   0.0  0
 3CB  CONST_36  C32   N31  C28  O30     0.00   0.0  0
 3CB  CONST_37  H17   N17  C15  O1    180.00   0.0  0
 3CB  CONST_38  H31   N31  C28  C18     0.00   0.0  0
 3CB  CONST_40  HN52  N5   C2   C20   180.00   0.0  0
 3CB  CONST_41  HN3   N3   C2   C20     0.00   0.0  0
 3CB  Var_01    C16   C25  C32  N31  -168.28  30.0  2
 3CB  Var_02    N1    C26  C22  C17    33.91  30.0  2
 3CB  Var_03    C7    C8   C9   S1   -102.57  30.0  2
 3CB  Var_04    O2    C14  C12  C7   -172.42  30.0  2
 3CB  Var_05    C25   C32  N31  C28    77.55  30.0  3
 3CB  Var_06    C8    C9   S1   N4    179.36  30.0  3
 3CB  Var_07    C2    C20  C19  C18  -176.64  30.0  3
 3CB  Var_08    N5    C2   C20  C19   -78.03  30.0  3
 3CB  Var_09    O4    S1   N4   C5    157.63  30.0  3
 3CB  Var_10    H61   C6   C4   C1     53.77  30.0  3

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
 3CB  chir_01  C18  N17  C19  C28  negativ
 3CB  chir_02  C1   C4   C5   C3   positiv
 3CB  chir_03  C5   N4   C1   C15  positiv

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
 3CB  plan-1  C32   0.020
 3CB  plan-1  C16   0.020
 3CB  plan-1  C17   0.020
 3CB  plan-1  C22   0.020
 3CB  plan-1  C23   0.020
 3CB  plan-1  C24   0.020
 3CB  plan-1  C25   0.020
 3CB  plan-1  H16   0.020
 3CB  plan-1  H2    0.020
 3CB  plan-1  H23   0.020
 3CB  plan-1  H24   0.020
 3CB  plan-1  C26   0.020
 3CB  plan-2  C9    0.020
 3CB  plan-2  C8    0.020
 3CB  plan-2  C7    0.020
 3CB  plan-2  C12   0.020
 3CB  plan-2  C10   0.020
 3CB  plan-2  C11   0.020
 3CB  plan-2  C13   0.020
 3CB  plan-2  C14   0.020
 3CB  plan-2  H7    0.020
 3CB  plan-2  H10   0.020
 3CB  plan-2  H11   0.020
 3CB  plan-2  H13   0.020
 3CB  plan-3  C15   0.020
 3CB  plan-3  O1    0.020
 3CB  plan-3  N17   0.020
 3CB  plan-3  C18   0.020
 3CB  plan-3  C5    0.020
 3CB  plan-3  H17   0.020
 3CB  plan-4  C18   0.020
 3CB  plan-4  C28   0.020
 3CB  plan-4  O30   0.020
 3CB  plan-4  N31   0.020
 3CB  plan-4  C32   0.020
 3CB  plan-4  H31   0.020
 3CB  plan-5  C20   0.020
 3CB  plan-5  C2    0.020
 3CB  plan-5  N5    0.020
 3CB  plan-5  N3    0.020
 3CB  plan-5  HN51  0.020
 3CB  plan-5  HN52  0.020
 3CB  plan-5  HN3   0.020
 3CB  plan-6  C22   0.020
 3CB  plan-6  N1    0.020
 3CB  plan-6  N2    0.020
 3CB  plan-6  HN1   0.020
 3CB  plan-6  HN21  0.020
 3CB  plan-6  HN22  0.020
 3CB  plan-6  C26   0.020
 3CB  plan-7  C12   0.020
 3CB  plan-7  C14   0.020
 3CB  plan-7  O2    0.020
 3CB  plan-7  O5    0.020
 3CB  plan-7  HO2   0.020

