# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 21 19:34:48 2022
#   Inital geometry file: a 172 line input string
#   Ligand name: 4-nitrophenyl beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranoside
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@@H]3CO)Oc4ccc(cc4)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O
#
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
 RCB  RCB  '4-nitrophenyl beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranoside'  ligand  78  43  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_RCB
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
 RCB  C1A   C  CH1    0   0.287    5.7762   0.1307   0.3754
 RCB  O1A   O  O2     0  -0.514    4.5691  -0.1574   0.9815
 RCB  C1B   C  CH1    0   0.294    0.5841  -0.4116   0.0110
 RCB  O1B   O  O2     0  -0.512   -0.5804  -0.4947  -0.7258
 RCB  C1C   C  CH1    0   0.264   -4.4487   0.8368  -0.6510
 RCB  O1C   O  O2     0  -0.486   -5.5959   1.5544  -0.3056
 RCB  C1D   C  CR6    0   0.402   -6.7392   0.9004  -0.0337
 RCB  C2A   C  CH1    0  -0.030    6.7247   0.6712   1.4433
 RCB  O2A   O  OH1    0  -0.664    6.2735   1.8888   1.9813
 RCB  C2B   C  CH1    0  -0.042    1.3905  -1.6818  -0.2317
 RCB  O2B   O  OH1    0  -0.665    0.7293  -2.8253   0.2520
 RCB  C2C   C  CH1    0  -0.032   -3.4677   1.8009  -1.3043
 RCB  O2C   O  OH1    0  -0.665   -3.9533   2.2952  -2.5245
 RCB  C2D   C  CR16   0  -0.340   -7.8871   1.6931   0.0321
 RCB  O2D   O  O     -1  -0.387  -11.4561  -0.1413   0.7805
 RCB  C3A   C  CH1    0  -0.010    8.0840   0.9196   0.8043
 RCB  O3A   O  OH1    0  -0.672    9.0592   1.2834   1.7510
 RCB  C3B   C  CH1    0   0.011    2.7228  -1.5844   0.5039
 RCB  O3B   O  OH1    0  -0.653    3.5571  -2.6691   0.2040
 RCB  C3C   C  CH1    0   0.008   -2.1668   1.0541  -1.5965
 RCB  O3C   O  OH1    0  -0.651   -1.1744   1.9247  -2.0615
 RCB  C3D   C  CR16   0  -0.254   -9.1141   1.1230   0.2906
 RCB  O3D   O  O      0  -0.387  -10.5263  -2.0564   0.9155
 RCB  C4A   C  CH1    0   0.033    8.5783  -0.3382   0.0969
 RCB  O4A   O  OH1    0  -0.671    9.7548  -0.0857  -0.6296
 RCB  C4B   C  CH1    0   0.017    3.4428  -0.2927   0.1348
 RCB  C4C   C  CH1    0   0.021   -1.6485   0.3505  -0.3455
 RCB  C4D   C  CR6    0   0.233   -9.1966  -0.2519   0.4830
 RCB  C5A   C  CH1    0  -0.021    7.5066  -0.8358  -0.8764
 RCB  O5A   O  O2     0  -0.477    6.2990  -1.0450  -0.1740
 RCB  C5B   C  CH1    0  -0.011    2.4939   0.9013   0.3314
 RCB  O5B   O  O2     0  -0.476    1.3189   0.6966  -0.4234
 RCB  C5C   C  CH1    0  -0.013   -2.7689  -0.4954   0.2764
 RCB  O5C   O  O2     0  -0.490   -3.8956   0.3260   0.5203
 RCB  C5D   C  CR16   0  -0.255   -8.0621  -1.0481   0.4316
 RCB  C6A   C  CH2    0  -0.152    7.9020  -2.1427  -1.5290
 RCB  O6A   O  OH1    0  -0.667    6.9320  -2.4884  -2.4874
 RCB  C6B   C  CH2    0  -0.162    3.0980   2.2168  -0.1131
 RCB  O6B   O  OH1    0  -0.665    2.1917   3.2502   0.1856
 RCB  C6C   C  CH2    0  -0.165   -2.3827  -1.1292   1.5951
 RCB  O6C   O  OH1    0  -0.664   -3.4568  -1.9285   2.0272
 RCB  C6D   C  CR16   0  -0.349   -6.8288  -0.4753   0.1819
 RCB  H1A   H  HCH1   0   0.189    5.6516   0.8862  -0.4230
 RCB  H1B   H  HCH1   0   0.190    0.3693  -0.3113   1.0916
 RCB  H2A   H  HCH1   0   0.225    6.8310  -0.0986   2.2223
 RCB  HO2A  H  HOH1   0   0.458    5.5120   1.7125   2.5427
 RCB  H2B   H  HCH1   0   0.231    1.5858  -1.7600  -1.3116
 RCB  HO2B  H  HOH1   0   0.461    0.0371  -3.0671  -0.3710
 RCB  H2C   H  HCH1   0   0.239   -3.2589   2.6101  -0.5900
 RCB  HO2C  H  HOH1   0   0.463   -4.5538   3.0263  -2.3504
 RCB  H2D   H  HCR6   0   0.287   -7.8088   2.7604  -0.1266
 RCB  H3A   H  HCH1   0   0.216    7.9630   1.7084   0.0442
 RCB  HO3A  H  HOH1   0   0.457    8.8497   2.1602   2.0877
 RCB  H3B   H  HCH1   0   0.211    2.5047  -1.5432   1.5850
 RCB  HO3B  H  HOH1   0   0.449    3.0827  -3.4746   0.4354
 RCB  H3C   H  HCH1   0   0.218   -2.3912   0.2750  -2.3446
 RCB  HO3C  H  HOH1   0   0.451   -1.4817   2.3090  -2.8894
 RCB  H3D   H  HCR6   0   0.300   -9.9919   1.7508   0.3327
 RCB  H4A   H  HCH1   0   0.213    8.7410  -1.1207   0.8557
 RCB  HO4A  H  HOH1   0   0.455   10.4293   0.2129  -0.0110
 RCB  H4B   H  HCH1   0   0.244    3.7512  -0.3409  -0.9181
 RCB  H4C   H  HCH1   0   0.248   -1.3147   1.1057   0.3789
 RCB  H5A   H  HCH1   0   0.222    7.3634  -0.0719  -1.6590
 RCB  H5B   H  HCH1   0   0.224    2.2482   0.9726   1.4041
 RCB  H5C   H  HCH1   0   0.234   -3.0352  -1.2944  -0.4348
 RCB  H5D   H  HCR6   0   0.302   -8.1210  -2.1146   0.5921
 RCB  H6A   H  HCH2   0   0.211    8.8908  -2.0162  -1.9820
 RCB  H6AA  H  HCH2   0   0.194    8.0004  -2.9114  -0.7497
 RCB  HO6A  H  HOH1   0   0.455    7.2290  -3.2874  -2.9314
 RCB  H6B   H  HCH2   0   0.204    4.0494   2.3659   0.4080
 RCB  H6BA  H  HCH2   0   0.197    3.3211   2.1648  -1.1884
 RCB  HO6B  H  HOH1   0   0.456    2.6408   4.0870   0.0380
 RCB  H6C   H  HCH2   0   0.208   -1.4753  -1.7252   1.4496
 RCB  H6CA  H  HCH2   0   0.203   -2.1427  -0.3368   2.3178
 RCB  HO6C  H  HOH1   0   0.458   -3.1971  -2.3539   2.8493
 RCB  H6D   H  HCR6   0   0.304   -5.9576  -1.1137   0.1820
 RCB  H1C   H  HCH1   0   0.224   -4.7034   0.0232  -1.3520
 RCB  N1D   N  N      1   0.328  -10.4824  -0.8591   0.7449

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
 RCB  C1A  O1A   single    1.381  0.020  1.381
 RCB  C1A  C2A   single    1.527  0.020  1.527
 RCB  C1A  O5A   single    1.399  0.020  1.399
 RCB  O1A  C4B   single    1.415  0.020  1.415
 RCB  C1B  O1B   single    1.381  0.020  1.381
 RCB  C1B  C2B   single    1.524  0.020  1.524
 RCB  C1B  O5B   single    1.399  0.020  1.399
 RCB  O1B  C4C   single    1.414  0.020  1.414
 RCB  C1C  O1C   single    1.397  0.020  1.397
 RCB  C1C  C2C   single    1.523  0.020  1.523
 RCB  C1C  O5C   single    1.392  0.020  1.392
 RCB  O1C  C1D   single    1.345  0.020  1.345
 RCB  C1D  C2D   aromatic  1.397  0.020  1.397
 RCB  C1D  C6D   aromatic  1.395  0.020  1.395
 RCB  N1D  O2D   single    1.210  0.020  1.210
 RCB  N1D  O3D   double    1.210  0.020  1.210
 RCB  N1D  C4D   single    1.446  0.020  1.446
 RCB  C2A  O2A   single    1.405  0.020  1.405
 RCB  C2A  C3A   single    1.522  0.020  1.522
 RCB  C2B  O2B   single    1.407  0.020  1.407
 RCB  C2B  C3B   single    1.525  0.020  1.525
 RCB  C2C  O2C   single    1.403  0.020  1.403
 RCB  C2C  C3C   single    1.528  0.020  1.528
 RCB  C2D  C3D   aromatic  1.377  0.020  1.377
 RCB  C3A  O3A   single    1.407  0.020  1.407
 RCB  C3A  C4A   single    1.525  0.020  1.525
 RCB  C3B  O3B   single    1.401  0.020  1.401
 RCB  C3B  C4B   single    1.524  0.020  1.524
 RCB  C3C  O3C   single    1.400  0.020  1.400
 RCB  C3C  C4C   single    1.526  0.020  1.526
 RCB  C3D  C4D   aromatic  1.391  0.020  1.391
 RCB  C4A  O4A   single    1.406  0.020  1.406
 RCB  C4A  C5A   single    1.531  0.020  1.531
 RCB  C4B  C5B   single    1.538  0.020  1.538
 RCB  C4C  C5C   single    1.535  0.020  1.535
 RCB  C4D  C5D   aromatic  1.387  0.020  1.387
 RCB  C5A  O5A   single    1.413  0.020  1.413
 RCB  C5A  C6A   single    1.513  0.020  1.513
 RCB  C5B  O5B   single    1.412  0.020  1.412
 RCB  C5B  C6B   single    1.514  0.020  1.514
 RCB  C5C  O5C   single    1.415  0.020  1.415
 RCB  C5C  C6C   single    1.513  0.020  1.513
 RCB  C5D  C6D   aromatic  1.383  0.020  1.383
 RCB  C6A  O6A   single    1.407  0.020  1.407
 RCB  C6B  O6B   single    1.407  0.020  1.407
 RCB  C6C  O6C   single    1.407  0.020  1.407
 RCB  C1A  H1A   single    0.970  0.020  1.090
 RCB  C1B  H1B   single    0.970  0.020  1.090
 RCB  C1C  H1C   single    0.970  0.020  1.090
 RCB  C2A  H2A   single    0.970  0.020  1.090
 RCB  O2A  HO2A  single    0.850  0.020  0.980
 RCB  C2B  H2B   single    0.970  0.020  1.090
 RCB  O2B  HO2B  single    0.850  0.020  0.980
 RCB  C2C  H2C   single    0.970  0.020  1.090
 RCB  O2C  HO2C  single    0.850  0.020  0.980
 RCB  C2D  H2D   single    0.930  0.020  1.080
 RCB  C3A  H3A   single    0.970  0.020  1.090
 RCB  O3A  HO3A  single    0.850  0.020  0.980
 RCB  C3B  H3B   single    0.970  0.020  1.090
 RCB  O3B  HO3B  single    0.850  0.020  0.980
 RCB  C3C  H3C   single    0.970  0.020  1.090
 RCB  O3C  HO3C  single    0.850  0.020  0.980
 RCB  C3D  H3D   single    0.930  0.020  1.080
 RCB  C4A  H4A   single    0.970  0.020  1.090
 RCB  O4A  HO4A  single    0.850  0.020  0.980
 RCB  C4B  H4B   single    0.970  0.020  1.090
 RCB  C4C  H4C   single    0.970  0.020  1.090
 RCB  C5A  H5A   single    0.970  0.020  1.090
 RCB  C5B  H5B   single    0.970  0.020  1.090
 RCB  C5C  H5C   single    0.970  0.020  1.090
 RCB  C5D  H5D   single    0.930  0.020  1.080
 RCB  C6A  H6A   single    0.970  0.020  1.090
 RCB  C6A  H6AA  single    0.970  0.020  1.090
 RCB  O6A  HO6A  single    0.850  0.020  0.980
 RCB  C6B  H6B   single    0.970  0.020  1.090
 RCB  C6B  H6BA  single    0.970  0.020  1.090
 RCB  O6B  HO6B  single    0.850  0.020  0.980
 RCB  C6C  H6C   single    0.970  0.020  1.090
 RCB  C6C  H6CA  single    0.970  0.020  1.090
 RCB  O6C  HO6C  single    0.850  0.020  0.980
 RCB  C6D  H6D   single    0.930  0.020  1.080

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
 RCB  H1A   C1A  O5A  109.42  3.000
 RCB  H1A   C1A  C2A  109.45  3.000
 RCB  O5A   C1A  C2A  109.87  3.000
 RCB  H1A   C1A  O1A  111.15  3.000
 RCB  O5A   C1A  O1A  108.88  3.000
 RCB  C2A   C1A  O1A  108.05  3.000
 RCB  C4B   O1A  C1A  116.93  3.000
 RCB  H1B   C1B  O5B  109.48  3.000
 RCB  H1B   C1B  C2B  109.50  3.000
 RCB  O5B   C1B  C2B  109.45  3.000
 RCB  H1B   C1B  O1B  111.28  3.000
 RCB  O5B   C1B  O1B  108.97  3.000
 RCB  C2B   C1B  O1B  108.13  3.000
 RCB  C4C   O1B  C1B  117.24  3.000
 RCB  H1C   C1C  O5C  110.83  3.000
 RCB  H1C   C1C  C2C  110.05  3.000
 RCB  O5C   C1C  C2C  109.71  3.000
 RCB  H1C   C1C  O1C  110.26  3.000
 RCB  O5C   C1C  O1C  107.87  3.000
 RCB  C2C   C1C  O1C  108.06  3.000
 RCB  C1D   O1C  C1C  119.90  3.000
 RCB  C6D   C1D  C2D  119.97  3.000
 RCB  C6D   C1D  O1C  124.41  3.000
 RCB  C2D   C1D  O1C  115.61  3.000
 RCB  H2A   C2A  C3A  108.97  3.000
 RCB  H2A   C2A  O2A  111.47  3.000
 RCB  C3A   C2A  O2A  107.82  3.000
 RCB  H2A   C2A  C1A  107.90  3.000
 RCB  C3A   C2A  C1A  108.59  3.000
 RCB  O2A   C2A  C1A  112.02  3.000
 RCB  HO2A  O2A  C2A  108.58  3.000
 RCB  H2B   C2B  C3B  108.84  3.000
 RCB  H2B   C2B  O2B  111.29  3.000
 RCB  C3B   C2B  O2B  107.26  3.000
 RCB  H2B   C2B  C1B  108.03  3.000
 RCB  C3B   C2B  C1B  109.40  3.000
 RCB  O2B   C2B  C1B  111.97  3.000
 RCB  HO2B  O2B  C2B  108.66  3.000
 RCB  H2C   C2C  C3C  108.80  3.000
 RCB  H2C   C2C  O2C  111.80  3.000
 RCB  C3C   C2C  O2C  107.49  3.000
 RCB  H2C   C2C  C1C  108.03  3.000
 RCB  C3C   C2C  C1C  108.73  3.000
 RCB  O2C   C2C  C1C  111.91  3.000
 RCB  HO2C  O2C  C2C  109.05  3.000
 RCB  H2D   C2D  C3D  120.02  3.000
 RCB  H2D   C2D  C1D  119.57  3.000
 RCB  C3D   C2D  C1D  120.40  3.000
 RCB  H3A   C3A  C4A  107.81  3.000
 RCB  H3A   C3A  O3A  110.80  3.000
 RCB  C4A   C3A  O3A  107.50  3.000
 RCB  H3A   C3A  C2A  107.95  3.000
 RCB  C4A   C3A  C2A  110.46  3.000
 RCB  O3A   C3A  C2A  112.25  3.000
 RCB  HO3A  O3A  C3A  108.67  3.000
 RCB  H3B   C3B  C4B  107.40  3.000
 RCB  H3B   C3B  O3B  110.87  3.000
 RCB  C4B   C3B  O3B  108.84  3.000
 RCB  H3B   C3B  C2B  107.59  3.000
 RCB  C4B   C3B  C2B  110.49  3.000
 RCB  O3B   C3B  C2B  111.56  3.000
 RCB  HO3B  O3B  C3B  107.63  3.000
 RCB  H3C   C3C  C4C  107.42  3.000
 RCB  H3C   C3C  O3C  110.99  3.000
 RCB  C4C   C3C  O3C  108.56  3.000
 RCB  H3C   C3C  C2C  107.56  3.000
 RCB  C4C   C3C  C2C  110.96  3.000
 RCB  O3C   C3C  C2C  111.29  3.000
 RCB  HO3C  O3C  C3C  107.91  3.000
 RCB  H3D   C3D  C4D  121.40  3.000
 RCB  H3D   C3D  C2D  119.39  3.000
 RCB  C4D   C3D  C2D  119.21  3.000
 RCB  H4A   C4A  C5A  108.08  3.000
 RCB  H4A   C4A  O4A  111.09  3.000
 RCB  C5A   C4A  O4A  108.40  3.000
 RCB  H4A   C4A  C3A  108.30  3.000
 RCB  C5A   C4A  C3A  109.63  3.000
 RCB  O4A   C4A  C3A  111.28  3.000
 RCB  HO4A  O4A  C4A  108.06  3.000
 RCB  H4B   C4B  C5B  109.26  3.000
 RCB  H4B   C4B  C3B  109.13  3.000
 RCB  C5B   C4B  C3B  109.60  3.000
 RCB  H4B   C4B  O1A  110.75  3.000
 RCB  C5B   C4B  O1A  109.89  3.000
 RCB  C3B   C4B  O1A  108.18  3.000
 RCB  H4C   C4C  C5C  109.47  3.000
 RCB  H4C   C4C  C3C  109.08  3.000
 RCB  C5C   C4C  C3C  109.77  3.000
 RCB  H4C   C4C  O1B  111.02  3.000
 RCB  C5C   C4C  O1B  109.32  3.000
 RCB  C3C   C4C  O1B  108.16  3.000
 RCB  C5D   C4D  C3D  120.92  3.000
 RCB  C5D   C4D  N1D  119.54  3.000
 RCB  C3D   C4D  N1D  119.54  3.000
 RCB  H5A   C5A  C6A  109.03  3.000
 RCB  H5A   C5A  O5A  110.15  3.000
 RCB  C6A   C5A  O5A  108.05  3.000
 RCB  H5A   C5A  C4A  108.48  3.000
 RCB  C6A   C5A  C4A  111.84  3.000
 RCB  O5A   C5A  C4A  109.30  3.000
 RCB  C5A   O5A  C1A  112.97  3.000
 RCB  H5B   C5B  C6B  108.56  3.000
 RCB  H5B   C5B  O5B  110.13  3.000
 RCB  C6B   C5B  O5B  107.52  3.000
 RCB  H5B   C5B  C4B  108.19  3.000
 RCB  C6B   C5B  C4B  113.00  3.000
 RCB  O5B   C5B  C4B  109.43  3.000
 RCB  C5B   O5B  C1B  112.71  3.000
 RCB  H5C   C5C  C6C  108.68  3.000
 RCB  H5C   C5C  O5C  109.85  3.000
 RCB  C6C   C5C  O5C  107.22  3.000
 RCB  H5C   C5C  C4C  108.31  3.000
 RCB  C6C   C5C  C4C  113.42  3.000
 RCB  O5C   C5C  C4C  109.32  3.000
 RCB  C5C   O5C  C1C  112.59  3.000
 RCB  H5D   C5D  C6D  118.99  3.000
 RCB  H5D   C5D  C4D  121.11  3.000
 RCB  C6D   C5D  C4D  119.90  3.000
 RCB  H6AA  C6A  H6A  107.06  3.000
 RCB  H6AA  C6A  O6A  111.90  3.000
 RCB  H6A   C6A  O6A  111.67  3.000
 RCB  H6AA  C6A  C5A  108.76  3.000
 RCB  H6A   C6A  C5A  108.33  3.000
 RCB  O6A   C6A  C5A  109.02  3.000
 RCB  HO6A  O6A  C6A  107.81  3.000
 RCB  H6BA  C6B  H6B  107.20  3.000
 RCB  H6BA  C6B  O6B  111.91  3.000
 RCB  H6B   C6B  O6B  111.02  3.000
 RCB  H6BA  C6B  C5B  109.09  3.000
 RCB  H6B   C6B  C5B  108.98  3.000
 RCB  O6B   C6B  C5B  108.59  3.000
 RCB  HO6B  O6B  C6B  107.82  3.000
 RCB  H6CA  C6C  H6C  107.39  3.000
 RCB  H6CA  C6C  O6C  111.98  3.000
 RCB  H6C   C6C  O6C  111.35  3.000
 RCB  H6CA  C6C  C5C  109.07  3.000
 RCB  H6C   C6C  C5C  108.89  3.000
 RCB  O6C   C6C  C5C  108.11  3.000
 RCB  HO6C  O6C  C6C  107.93  3.000
 RCB  H6D   C6D  C5D  118.33  3.000
 RCB  H6D   C6D  C1D  122.08  3.000
 RCB  C5D   C6D  C1D  119.58  3.000
 RCB  C4D   N1D  O3D  118.25  3.000
 RCB  C4D   N1D  O2D  118.15  3.000
 RCB  O3D   N1D  O2D  123.61  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
 RCB  CONST_01  C4D  C3D  C2D  C1D     0.00   0.0  0
 RCB  CONST_02  C4D  C5D  C6D  C1D     0.00   0.0  0
 RCB  CONST_03  C5D  C6D  C1D  C2D     0.00   0.0  0
 RCB  CONST_04  C5D  C4D  C3D  C2D     0.00   0.0  0
 RCB  CONST_05  C6D  C1D  C2D  C3D     0.00   0.0  0
 RCB  CONST_06  C6D  C5D  C4D  C3D     0.00   0.0  0
 RCB  CONST_07  C3D  C2D  C1D  O1C   180.00   0.0  0
 RCB  CONST_08  C5D  C6D  C1D  O1C   180.00   0.0  0
 RCB  CONST_09  C2D  C3D  C4D  N1D   180.00   0.0  0
 RCB  CONST_10  C6D  C5D  C4D  N1D   180.00   0.0  0
 RCB  CONST_11  H3D  C3D  C2D  C1D   180.00   0.0  0
 RCB  CONST_12  H5D  C5D  C6D  C1D   180.00   0.0  0
 RCB  CONST_13  H6D  C6D  C1D  C2D   180.00   0.0  0
 RCB  CONST_14  H2D  C2D  C3D  C4D   180.00   0.0  0
 RCB  CONST_15  C3D  C4D  N1D  O2D     0.00   0.0  0
 RCB  CONST_16  C5D  C4D  N1D  O2D   180.00   0.0  0
 RCB  CONST_17  O3D  N1D  C4D  C3D   180.00   0.0  0
 RCB  CONST_18  C5D  C4D  N1D  O3D     0.00   0.0  0
 RCB  Var_01    C2D  C1D  O1C  C1C  -167.45  30.0  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
 RCB  chir_01  C1A  O1A  C2A  O5A  negativ
 RCB  chir_02  C1B  O1B  O5B  C2B  positiv
 RCB  chir_03  C1C  O1C  O5C  C2C  positiv
 RCB  chir_04  C2A  O2A  C1A  C3A  negativ
 RCB  chir_05  C2B  O2B  C1B  C3B  negativ
 RCB  chir_06  C2C  O2C  C1C  C3C  negativ
 RCB  chir_07  C3A  C2A  O3A  C4A  negativ
 RCB  chir_08  C3B  O3B  C2B  C4B  positiv
 RCB  chir_09  C3C  O3C  C2C  C4C  positiv
 RCB  chir_10  C4A  C3A  O4A  C5A  positiv
 RCB  chir_11  C4B  O1A  C3B  C5B  negativ
 RCB  chir_12  C4C  O1B  C3C  C5C  negativ
 RCB  chir_13  C5A  C4A  O5A  C6A  positiv
 RCB  chir_14  C5B  O5B  C4B  C6B  negativ
 RCB  chir_15  C5C  O5C  C4C  C6C  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
 RCB  plan-1  O2D  0.020
 RCB  plan-1  O3D  0.020
 RCB  plan-1  C4D  0.020
 RCB  plan-1  N1D  0.020
 RCB  plan-2  O1C  0.020
 RCB  plan-2  C1D  0.020
 RCB  plan-2  C2D  0.020
 RCB  plan-2  C3D  0.020
 RCB  plan-2  C4D  0.020
 RCB  plan-2  C5D  0.020
 RCB  plan-2  C6D  0.020
 RCB  plan-2  H2D  0.020
 RCB  plan-2  H3D  0.020
 RCB  plan-2  H5D  0.020
 RCB  plan-2  H6D  0.020
 RCB  plan-2  N1D  0.020

