# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 30 12:33:11 2021
#   Inital geometry file: a 160 line input string
#   Ligand name: a 2 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)NCc1ccc(O)c(c1)c2cc(cc(c2O)c3[nH]c4cc(ccc4n3)C(N)=N)[C@@H](CC(O)=O)C(O)=O
#
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
 C1B  C1B  '(2R)-2-{5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5'-[(carbamoylamino)methyl]-2',6-dihydroxybiphenyl-3-yl}butanedioic acid'  ligand  63  39  .  2022-03-15  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_C1B
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
 C1B  C1    C  CR6   0   0.018   -7.8425   5.5173  13.2461
 C1B  C2    C  CR16  0  -0.302   -7.8780   4.1138  13.3692
 C1B  C3    C  CR16  0  -0.329   -8.8774   3.3543  12.7923
 C1B  C4    C  CR56  0   0.134   -9.8740   4.0150  12.0756
 C1B  C5    C  CR56  0   0.370   -9.8283   5.4154  11.9609
 C1B  C6    C  CR16  0  -0.345   -8.8242   6.1846  12.5251
 C1B  C7    C  C     0   0.336   -6.7545   6.3174  13.8732
 C1B  N1    N  N     0  -0.655   -6.4473   7.4473  13.3599
 C1B  N2    N  NH2   0  -0.823   -6.1409   5.7317  14.9441
 C1B  N3    N  N     0  -0.460  -10.9718   3.5220  11.4209
 C1B  N4    N  NR15  0  -0.705  -10.9342   5.7336  11.2230
 C1B  C8    C  CR5   0   0.466  -11.5779   4.5702  10.9253
 C1B  C1'   C  CR6   0  -0.096  -12.8388   4.5872  10.1813
 C1B  C2'   C  CR16  0  -0.371  -13.7756   5.5775  10.4821
 C1B  C3'   C  CR6   0   0.121  -14.9745   5.6635   9.7932
 C1B  CVX   C  CH1   0  -0.439  -16.0477   6.6750  10.1533
 C1B  CWX   C  C     0   0.545  -17.3250   5.8719  10.3758
 C1B  OXX   O  O     0  -0.442  -17.5638   5.3169  11.4224
 C1B  OYX   O  OH1   0  -0.617  -18.0821   5.7773   9.3021
 C1B  C6X   C  CH2   0  -0.540  -16.1784   7.7744   9.0938
 C1B  C7X   C  C     0   0.538  -14.8850   8.5165   8.8794
 C1B  O8X   O  OH1   0  -0.588  -14.3619   8.9595  10.0174
 C1B  O9X   O  O     0  -0.436  -14.3785   8.7088   7.8030
 C1B  C4'   C  CR16  0  -0.348  -15.2131   4.7278   8.8005
 C1B  C5'   C  CR6   0   0.000  -14.3624   3.6566   8.5481
 C1B  C6'   C  CR6   0   0.286  -13.1281   3.6098   9.2143
 C1B  O6'   O  OH1   0  -0.623  -12.2280   2.6449   8.9963
 C1B  C1B   C  CR6   0   0.015  -14.9464   2.5563   7.7458
 C1B  C2B   C  CR6   0   0.294  -14.3222   1.8689   6.7061
 C1B  C3B   C  CR16  0  -0.343  -15.0221   0.9076   5.9851
 C1B  C4B   C  CR16  0  -0.305  -16.3514   0.6370   6.2794
 C1B  C5B   C  CR6   0   0.100  -17.0005   1.3006   7.3159
 C1B  C51   C  CH2   0  -0.344  -18.4687   1.0823   7.6179
 C1B  N52   N  NH1   0  -0.638  -18.8205   1.2444   9.0079
 C1B  C53   C  C     0   0.710  -19.1555   2.4244   9.5770
 C1B  O54   O  O     0  -0.572  -19.2938   3.4631   8.9136
 C1B  N55   N  NH2   0  -0.835  -19.3740   2.3951  10.9115
 C1B  C6B   C  CR16  0  -0.345  -16.2687   2.2250   8.0384
 C1B  O2B   O  OH1   0  -0.660  -13.0315   2.1888   6.4392
 C1B  H2    H  HCR6  0   0.255   -7.0905   3.6048  13.9091
 C1B  H3    H  HCR6  0   0.257   -8.8828   2.2766  12.8906
 C1B  H6    H  HCR6  0   0.265   -8.8001   7.2613  12.4261
 C1B  HN1   H  H     0   0.322   -5.7245   7.9124  13.9025
 C1B  HN21  H  HNH2  0   0.390   -5.5045   6.3016  15.4784
 C1B  HN22  H  HNH2  0   0.394   -6.6714   5.0871  15.5067
 C1B  HN4   H  HNR5  0   0.419  -11.1895   6.6528  10.8979
 C1B  H2'   H  HCR6  0   0.269  -13.5751   6.2768  11.2854
 C1B  H31'  H  HCH1  0   0.302  -15.7896   7.1204  11.1154
 C1B  H34'  H  HOH1  0   0.489  -18.6975   4.9947   9.3360
 C1B  H421  H  HCH2  0   0.298  -16.9388   8.4992   9.4012
 C1B  H422  H  HCH2  0   0.277  -16.4874   7.3650   8.1336
 C1B  H44'  H  HOH1  0   0.483  -13.5343   9.4320   9.8411
 C1B  H4'   H  HCR6  0   0.283  -16.1264   4.7799   8.2234
 C1B  H6'   H  HOH1  0   0.488  -12.3246   2.2964   8.0917
 C1B  H3B   H  HCR6  0   0.278  -14.5308   0.3750   5.1788
 C1B  H4B   H  HCR6  0   0.261  -16.8777  -0.1060   5.6919
 C1B  H511  H  HCH2  0   0.270  -18.7657   0.0790   7.3116
 C1B  H512  H  HCH2  0   0.269  -19.0665   1.7740   7.0227
 C1B  H52   H  HNH1  0   0.404  -18.6673   0.4508   9.6086
 C1B  H551  H  HNH2  0   0.401  -19.4036   3.2799  11.3903
 C1B  H552  H  HNH2  0   0.402  -19.0583   1.6163  11.4663
 C1B  H6B   H  HCR6  0   0.263  -16.7240   2.7225   8.8810
 C1B  H2B   H  HOH1  0   0.491  -12.6591   1.6181   5.7558

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
 C1B  C1   C2    aromatic  1.409  0.020  1.409
 C1B  C1   C6    aromatic  1.389  0.020  1.389
 C1B  C1   C7    single    1.489  0.020  1.489
 C1B  C2   C3    aromatic  1.381  0.020  1.381
 C1B  C2   H2    single    0.930  0.020  1.080
 C1B  C3   C4    aromatic  1.394  0.020  1.394
 C1B  C3   H3    single    0.930  0.020  1.080
 C1B  C4   C5    aromatic  1.406  0.020  1.406
 C1B  C4   N3    aromatic  1.370  0.020  1.370
 C1B  C5   C6    aromatic  1.385  0.020  1.385
 C1B  C5   N4    aromatic  1.367  0.020  1.367
 C1B  C6   H6    single    0.930  0.020  1.080
 C1B  C7   N1    double    1.278  0.020  1.278
 C1B  C7   N2    single    1.366  0.020  1.366
 C1B  N1   HN1   single    0.890  0.020  1.040
 C1B  N2   HN21  single    0.890  0.020  1.040
 C1B  N2   HN22  single    0.890  0.020  1.040
 C1B  N3   C8    aromatic  1.308  0.020  1.308
 C1B  N4   C8    aromatic  1.363  0.020  1.363
 C1B  N4   HN4   single    0.860  0.020  1.020
 C1B  C8   C1'   single    1.464  0.020  1.464
 C1B  C1'  C2'   aromatic  1.396  0.020  1.396
 C1B  C1'  C6'   aromatic  1.405  0.020  1.405
 C1B  C2'  C3'   aromatic  1.385  0.020  1.385
 C1B  C2'  H2'   single    0.930  0.020  1.080
 C1B  C3'  CVX   single    1.518  0.020  1.518
 C1B  C3'  C4'   aromatic  1.385  0.020  1.385
 C1B  CVX  CWX   single    1.525  0.020  1.525
 C1B  CVX  C6X   single    1.532  0.020  1.532
 C1B  CVX  H31'  single    0.970  0.020  1.090
 C1B  CWX  OXX   double    1.209  0.020  1.209
 C1B  CWX  OYX   single    1.317  0.020  1.317
 C1B  OYX  H34'  single    0.850  0.020  0.980
 C1B  C6X  C7X   single    1.506  0.020  1.506
 C1B  C6X  H421  single    0.970  0.020  1.090
 C1B  C6X  H422  single    0.970  0.020  1.090
 C1B  C7X  O8X   single    1.329  0.020  1.329
 C1B  C7X  O9X   double    1.205  0.020  1.205
 C1B  O8X  H44'  single    0.850  0.020  0.980
 C1B  C4'  C5'   aromatic  1.391  0.020  1.391
 C1B  C4'  H4'   single    0.930  0.020  1.080
 C1B  C5'  C6'   aromatic  1.403  0.020  1.403
 C1B  C5'  C1B   single    1.482  0.020  1.482
 C1B  C6'  O6'   single    1.337  0.020  1.337
 C1B  O6'  H6'   single    0.850  0.020  0.980
 C1B  C1B  C2B   aromatic  1.394  0.020  1.394
 C1B  C1B  C6B   aromatic  1.394  0.020  1.394
 C1B  C2B  C3B   aromatic  1.391  0.020  1.391
 C1B  C2B  O2B   single    1.356  0.020  1.356
 C1B  C3B  C4B   aromatic  1.388  0.020  1.388
 C1B  C3B  H3B   single    0.930  0.020  1.080
 C1B  C4B  C5B   aromatic  1.391  0.020  1.391
 C1B  C4B  H4B   single    0.930  0.020  1.080
 C1B  C5B  C51   single    1.515  0.020  1.515
 C1B  C5B  C6B   aromatic  1.383  0.020  1.383
 C1B  C51  N52   single    1.443  0.020  1.443
 C1B  C51  H511  single    0.970  0.020  1.090
 C1B  C51  H512  single    0.970  0.020  1.090
 C1B  N52  C53   single    1.352  0.020  1.352
 C1B  N52  H52   single    0.860  0.020  1.020
 C1B  C53  O54   double    1.240  0.020  1.240
 C1B  C53  N55   single    1.353  0.020  1.353
 C1B  N55  H551  single    0.890  0.020  1.040
 C1B  N55  H552  single    0.890  0.020  1.040
 C1B  C6B  H6B   single    0.930  0.020  1.080
 C1B  O2B  H2B   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
 C1B  C7    C1   C6    118.49  3.000
 C1B  C7    C1   C2    121.11  3.000
 C1B  C6    C1   C2    120.40  3.000
 C1B  H2    C2   C3    118.44  3.000
 C1B  H2    C2   C1    119.58  3.000
 C1B  C3    C2   C1    121.96  3.000
 C1B  H3    C3   C4    121.01  3.000
 C1B  H3    C3   C2    120.88  3.000
 C1B  C4    C3   C2    118.12  3.000
 C1B  N3    C4   C5    110.22  3.000
 C1B  N3    C4   C3    130.39  3.000
 C1B  C5    C4   C3    119.40  3.000
 C1B  N4    C5   C6    132.61  3.000
 C1B  N4    C5   C4    104.46  3.000
 C1B  C6    C5   C4    122.93  3.000
 C1B  H6    C6   C5    122.13  3.000
 C1B  H6    C6   C1    120.67  3.000
 C1B  C5    C6   C1    117.20  3.000
 C1B  N2    C7   N1    125.85  3.000
 C1B  N2    C7   C1    115.34  3.000
 C1B  N1    C7   C1    118.77  3.000
 C1B  HN1   N1   C7    111.16  3.000
 C1B  HN22  N2   HN21  113.50  3.000
 C1B  HN22  N2   C7    118.41  3.000
 C1B  HN21  N2   C7    117.18  3.000
 C1B  C8    N3   C4    105.31  3.000
 C1B  HN4   N4   C8    126.05  3.000
 C1B  HN4   N4   C5    126.25  3.000
 C1B  C8    N4   C5    107.54  3.000
 C1B  C1'   C8   N4    120.53  3.000
 C1B  C1'   C8   N3    126.93  3.000
 C1B  N4    C8   N3    112.48  3.000
 C1B  C6'   C1'  C2'   120.24  3.000
 C1B  C6'   C1'  C8    121.26  3.000
 C1B  C2'   C1'  C8    118.47  3.000
 C1B  H2'   C2'  C3'   119.25  3.000
 C1B  H2'   C2'  C1'   119.55  3.000
 C1B  C3'   C2'  C1'   121.17  3.000
 C1B  C4'   C3'  CVX   119.89  3.000
 C1B  C4'   C3'  C2'   117.62  3.000
 C1B  CVX   C3'  C2'   122.36  3.000
 C1B  H31'  CVX  C6X   109.69  3.000
 C1B  H31'  CVX  CWX   106.52  3.000
 C1B  C6X   CVX  CWX   114.03  3.000
 C1B  H31'  CVX  C3'   108.30  3.000
 C1B  C6X   CVX  C3'   111.98  3.000
 C1B  CWX   CVX  C3'   106.01  3.000
 C1B  OYX   CWX  OXX   124.01  3.000
 C1B  OYX   CWX  CVX   113.59  3.000
 C1B  OXX   CWX  CVX   122.25  3.000
 C1B  H34'  OYX  CWX   112.57  3.000
 C1B  H422  C6X  H421  107.43  3.000
 C1B  H422  C6X  C7X   107.67  3.000
 C1B  H421  C6X  C7X   108.08  3.000
 C1B  H422  C6X  CVX   111.36  3.000
 C1B  H421  C6X  CVX   109.88  3.000
 C1B  C7X   C6X  CVX   112.25  3.000
 C1B  O9X   C7X  O8X   123.12  3.000
 C1B  O9X   C7X  C6X   124.51  3.000
 C1B  O8X   C7X  C6X   112.36  3.000
 C1B  H44'  O8X  C7X   110.06  3.000
 C1B  H4'   C4'  C5'   117.17  3.000
 C1B  H4'   C4'  C3'   119.70  3.000
 C1B  C5'   C4'  C3'   123.02  3.000
 C1B  C1B   C5'  C6'   125.38  3.000
 C1B  C1B   C5'  C4'   115.41  3.000
 C1B  C6'   C5'  C4'   118.52  3.000
 C1B  O6'   C6'  C5'   122.59  3.000
 C1B  O6'   C6'  C1'   118.39  3.000
 C1B  C5'   C6'  C1'   118.99  3.000
 C1B  H6'   O6'  C6'   110.04  3.000
 C1B  C6B   C1B  C2B   117.65  3.000
 C1B  C6B   C1B  C5'   115.89  3.000
 C1B  C2B   C1B  C5'   126.41  3.000
 C1B  O2B   C2B  C3B   122.68  3.000
 C1B  O2B   C2B  C1B   117.16  3.000
 C1B  C3B   C2B  C1B   120.15  3.000
 C1B  H3B   C3B  C4B   119.73  3.000
 C1B  H3B   C3B  C2B   119.81  3.000
 C1B  C4B   C3B  C2B   120.45  3.000
 C1B  H4B   C4B  C5B   120.29  3.000
 C1B  H4B   C4B  C3B   118.93  3.000
 C1B  C5B   C4B  C3B   120.78  3.000
 C1B  C6B   C5B  C51   120.34  3.000
 C1B  C6B   C5B  C4B   117.47  3.000
 C1B  C51   C5B  C4B   122.14  3.000
 C1B  H512  C51  H511  106.31  3.000
 C1B  H512  C51  N52   108.71  3.000
 C1B  H511  C51  N52   107.91  3.000
 C1B  H512  C51  C5B   109.33  3.000
 C1B  H511  C51  C5B   109.92  3.000
 C1B  N52   C51  C5B   114.34  3.000
 C1B  H52   N52  C53   118.32  3.000
 C1B  H52   N52  C51   116.68  3.000
 C1B  C53   N52  C51   124.32  3.000
 C1B  N55   C53  O54   121.86  3.000
 C1B  N55   C53  N52   115.87  3.000
 C1B  O54   C53  N52   122.24  3.000
 C1B  H552  N55  H551  115.28  3.000
 C1B  H552  N55  C53   120.64  3.000
 C1B  H551  N55  C53   117.07  3.000
 C1B  H6B   C6B  C5B   119.53  3.000
 C1B  H6B   C6B  C1B   117.03  3.000
 C1B  C5B   C6B  C1B   123.44  3.000
 C1B  H2B   O2B  C2B   111.53  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
 C1B  CONST_01  C4    C3   C2   C1     0.00   0.0  0
 C1B  CONST_02  C4    C5   C6   C1     0.00   0.0  0
 C1B  CONST_03  N4    C5   C6   C1   180.00   0.0  0
 C1B  CONST_04  C5    C6   C1   C2     0.00   0.0  0
 C1B  CONST_05  C5    C4   C3   C2     0.00   0.0  0
 C1B  CONST_06  N3    C4   C3   C2   180.00   0.0  0
 C1B  CONST_07  C6    C1   C2   C3     0.00   0.0  0
 C1B  CONST_08  C6    C5   C4   C3     0.00   0.0  0
 C1B  CONST_09  N4    C5   C4   C3   180.00   0.0  0
 C1B  CONST_10  C8    N3   C4   C3   180.00   0.0  0
 C1B  CONST_11  C8    N4   C5   C4     0.00   0.0  0
 C1B  CONST_12  N4    C8   N3   C4     0.00   0.0  0
 C1B  CONST_13  C1'   C8   N3   C4   180.00   0.0  0
 C1B  CONST_14  C8    N3   C4   C5     0.00   0.0  0
 C1B  CONST_15  N3    C8   N4   C5     0.00   0.0  0
 C1B  CONST_16  C1'   C8   N4   C5   180.00   0.0  0
 C1B  CONST_17  N3    C4   C5   C6   180.00   0.0  0
 C1B  CONST_18  C8    N4   C5   C6   180.00   0.0  0
 C1B  CONST_19  N4    C5   C4   N3     0.00   0.0  0
 C1B  CONST_24  C3'   C2'  C1'  C8   180.00   0.0  0
 C1B  CONST_25  C5'   C6'  C1'  C8   180.00   0.0  0
 C1B  CONST_26  C4'   C3'  C2'  C1'    0.00   0.0  0
 C1B  CONST_27  C4'   C5'  C6'  C1'    0.00   0.0  0
 C1B  CONST_28  C1B   C5'  C6'  C1'  180.00   0.0  0
 C1B  CONST_29  C5'   C6'  C1'  C2'    0.00   0.0  0
 C1B  CONST_30  C5'   C4'  C3'  C2'    0.00   0.0  0
 C1B  CONST_31  C6'   C1'  C2'  C3'    0.00   0.0  0
 C1B  CONST_32  C6'   C5'  C4'  C3'    0.00   0.0  0
 C1B  CONST_36  C3B   C2B  C1B  C5'  180.00   0.0  0
 C1B  CONST_37  C5B   C6B  C1B  C5'  180.00   0.0  0
 C1B  CONST_40  C4B   C3B  C2B  C1B    0.00   0.0  0
 C1B  CONST_41  C4B   C5B  C6B  C1B    0.00   0.0  0
 C1B  CONST_42  C5B   C6B  C1B  C2B    0.00   0.0  0
 C1B  CONST_43  C5B   C4B  C3B  C2B    0.00   0.0  0
 C1B  CONST_44  C6B   C1B  C2B  C3B    0.00   0.0  0
 C1B  CONST_45  C6B   C5B  C4B  C3B    0.00   0.0  0
 C1B  CONST_46  C7    C1   C2   C3   180.00   0.0  0
 C1B  CONST_47  C7    C1   C6   C5   180.00   0.0  0
 C1B  CONST_48  O6'   C6'  C1'  C8     0.00   0.0  0
 C1B  CONST_49  CVX   C3'  C2'  C1'  180.00   0.0  0
 C1B  CONST_50  O6'   C6'  C1'  C2'  180.00   0.0  0
 C1B  CONST_51  C5'   C4'  C3'  CVX  180.00   0.0  0
 C1B  CONST_52  O6'   C6'  C5'  C4'  180.00   0.0  0
 C1B  CONST_53  O2B   C2B  C1B  C5'    0.00   0.0  0
 C1B  CONST_54  C1B   C5'  C6'  O6'    0.00   0.0  0
 C1B  CONST_55  C51   C5B  C6B  C1B  180.00   0.0  0
 C1B  CONST_56  C51   C5B  C4B  C3B  180.00   0.0  0
 C1B  CONST_57  O2B   C2B  C3B  C4B  180.00   0.0  0
 C1B  CONST_58  O2B   C2B  C1B  C6B  180.00   0.0  0
 C1B  CONST_59  H3    C3   C2   C1   180.00   0.0  0
 C1B  CONST_60  H6    C6   C1   C2   180.00   0.0  0
 C1B  CONST_61  H2    C2   C3   C4   180.00   0.0  0
 C1B  CONST_62  HN4   N4   C5   C4   180.00   0.0  0
 C1B  CONST_63  H2'   C2'  C1'  C8     0.00   0.0  0
 C1B  CONST_64  H4'   C4'  C3'  C2'  180.00   0.0  0
 C1B  CONST_65  H6B   C6B  C1B  C5'    0.00   0.0  0
 C1B  CONST_66  H3B   C3B  C2B  C1B  180.00   0.0  0
 C1B  CONST_67  H4B   C4B  C3B  C2B  180.00   0.0  0
 C1B  CONST_68  HN1   N1   C7   C1   180.00   0.0  0
 C1B  CONST_69  HN21  N2   C7   C1   180.00   0.0  0
 C1B  CONST_71  O54   C53  N52  C51    0.00   0.0  0
 C1B  CONST_72  N55   C53  N52  C51  180.00   0.0  0
 C1B  CONST_73  H52   N52  C53  O54  180.00   0.0  0
 C1B  CONST_75  H552  N55  C53  O54  180.00   0.0  0
 C1B  CONST_77  H44'  O8X  C7X  C6X  180.00   0.0  0
 C1B  Var_01    N1    C7   C1   C2   153.65  30.0  2
 C1B  Var_02    N52   C51  C5B  C4B  149.63  30.0  2
 C1B  Var_03    C53   N52  C51  C5B   87.40  30.0  3
 C1B  Var_04    O8X   C7X  C6X  CVX  -51.69  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
 C1B  chir_01  CVX  C3'  CWX  C6X  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
 C1B  plan-1  C8    0.020
 C1B  plan-1  C1'   0.020
 C1B  plan-1  C2'   0.020
 C1B  plan-1  C3'   0.020
 C1B  plan-1  CVX   0.020
 C1B  plan-1  C4'   0.020
 C1B  plan-1  C5'   0.020
 C1B  plan-1  C6'   0.020
 C1B  plan-1  O6'   0.020
 C1B  plan-1  C1B   0.020
 C1B  plan-1  H2'   0.020
 C1B  plan-1  H4'   0.020
 C1B  plan-2  C6X   0.020
 C1B  plan-2  C7X   0.020
 C1B  plan-2  O8X   0.020
 C1B  plan-2  O9X   0.020
 C1B  plan-2  H44'  0.020
 C1B  plan-3  C5'   0.020
 C1B  plan-3  C1B   0.020
 C1B  plan-3  C2B   0.020
 C1B  plan-3  C3B   0.020
 C1B  plan-3  C4B   0.020
 C1B  plan-3  C5B   0.020
 C1B  plan-3  C51   0.020
 C1B  plan-3  C6B   0.020
 C1B  plan-3  O2B   0.020
 C1B  plan-3  H3B   0.020
 C1B  plan-3  H4B   0.020
 C1B  plan-3  H6B   0.020
 C1B  plan-4  C1    0.020
 C1B  plan-4  C2    0.020
 C1B  plan-4  C3    0.020
 C1B  plan-4  C4    0.020
 C1B  plan-4  C5    0.020
 C1B  plan-4  C6    0.020
 C1B  plan-4  C7    0.020
 C1B  plan-4  N3    0.020
 C1B  plan-4  N4    0.020
 C1B  plan-4  C8    0.020
 C1B  plan-4  C1'   0.020
 C1B  plan-4  H2    0.020
 C1B  plan-4  H3    0.020
 C1B  plan-4  H6    0.020
 C1B  plan-4  HN4   0.020
 C1B  plan-5  C51   0.020
 C1B  plan-5  N52   0.020
 C1B  plan-5  C53   0.020
 C1B  plan-5  O54   0.020
 C1B  plan-5  N55   0.020
 C1B  plan-5  H52   0.020
 C1B  plan-5  H551  0.020
 C1B  plan-5  H552  0.020
 C1B  plan-6  C1    0.020
 C1B  plan-6  C7    0.020
 C1B  plan-6  N1    0.020
 C1B  plan-6  N2    0.020
 C1B  plan-6  HN1   0.020
 C1B  plan-6  HN21  0.020
 C1B  plan-6  HN22  0.020
 C1B  plan-7  CVX   0.020
 C1B  plan-7  CWX   0.020
 C1B  plan-7  OXX   0.020
 C1B  plan-7  OYX   0.020
 C1B  plan-7  H34'  0.020

