# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 20:15:08 2020
#   Inital geometry file: a 175 line input string
#   Ligand name: 4'-[(6-{4-[(2-carboxyphenyl)amino]phenoxy}hexyl)oxy]biphenyl-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccc(cc1)c2ccc(OCCCCCCOc3ccc(Nc4ccccc4C(O)=O)cc3)cc2
#
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
 6CA  6CA  '4'-[(6-{4-[(2-carboxyphenyl)amino]phenoxy}hexyl)oxy]biphenyl-4-carboxylic acid'  ligand  70  39  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_6CA
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
 6CA  O35   O  O     0  -0.447  21.3350  44.6992  37.5223
 6CA  C33   C  C     0   0.548  21.1799  44.2881  38.6495
 6CA  O34   O  OH1   0  -0.619  19.9705  44.2285  39.2067
 6CA  C32   C  CR6   0  -0.166  22.2807  43.8285  39.5206
 6CA  C36   C  CR16  0  -0.258  23.5691  44.0364  39.0077
 6CA  C37   C  CR16  0  -0.280  24.7044  43.6665  39.6911
 6CA  C38   C  CR16  0  -0.235  24.5575  43.0731  40.9438
 6CA  C39   C  CR16  0  -0.336  23.3095  42.8503  41.4789
 6CA  C31   C  CR6   0   0.367  22.1317  43.2052  40.7893
 6CA  N30   N  NH1   0  -0.794  20.9166  42.9521  41.3557
 6CA  C27   C  CR6   0   0.276  20.6847  42.1757  42.5049
 6CA  C28   C  CR16  0  -0.301  19.9233  42.6930  43.5442
 6CA  C29   C  CR16  0  -0.368  19.6229  41.9321  44.6675
 6CA  C26   C  CR16  0  -0.272  21.1491  40.8640  42.6107
 6CA  C25   C  CR16  0  -0.346  20.8803  40.1100  43.7361
 6CA  C24   C  CR6   0   0.390  20.1096  40.6327  44.7778
 6CA  O23   O  O2    0  -0.485  19.8749  39.8036  45.8142
 6CA  C22   C  CH2   0  -0.228  19.2608  40.2979  46.9959
 6CA  C21   C  CH2   0  -0.491  20.1762  41.1761  47.8344
 6CA  C20   C  CH2   0  -0.440  21.5470  40.5713  48.1301
 6CA  C19   C  CH2   0  -0.459  21.5256  39.2033  48.8104
 6CA  C18   C  CH2   0  -0.470  20.7783  39.1459  50.1415
 6CA  C17   C  CH2   0  -0.173  21.3718  40.0765  51.1788
 6CA  O16   O  O2    0  -0.472  20.6756  39.8729  52.4007
 6CA  C11   C  CR6   0   0.382  21.0105  40.6098  53.4721
 6CA  C12   C  CR16  0  -0.369  22.0130  41.5778  53.4832
 6CA  C13   C  CR16  0  -0.295  22.2786  42.2821  54.6491
 6CA  C10   C  CR16  0  -0.333  20.2879  40.3682  54.6435
 6CA  C9    C  CR16  0  -0.292  20.5631  41.0803  55.7929
 6CA  C8    C  CR6   0   0.068  21.5670  42.0543  55.8243
 6CA  C5    C  CR6   0   0.108  21.8565  42.8114  57.0542
 6CA  C6    C  CR16  0  -0.306  20.8398  43.1253  57.9608
 6CA  C7    C  CR16  0  -0.238  21.1088  43.8361  59.1151
 6CA  C4    C  CR16  0  -0.304  23.1536  43.2385  57.3504
 6CA  C3    C  CR16  0  -0.242  23.4272  43.9531  58.5031
 6CA  C2    C  CR6   0  -0.100  22.4053  44.2600  59.4005
 6CA  C1    C  C     0   0.530  22.6419  45.0246  60.6464
 6CA  O14   O  OH1   0  -0.595  23.9122  45.3683  60.8129
 6CA  O15   O  O     0  -0.441  21.7726  45.3117  61.4355
 6CA  H34   H  HOH1  0   0.491  19.2985  44.5274  38.5754
 6CA  H36   H  HCR6  0   0.263  23.6652  44.5091  38.0397
 6CA  H37   H  HCR6  0   0.254  25.6839  43.8415  39.2690
 6CA  H38   H  HCR6  0   0.264  25.4313  42.7904  41.5172
 6CA  H39   H  HCR6  0   0.277  23.2350  42.4039  42.4606
 6CA  H30   H  HNH1  0   0.412  20.1117  43.3939  40.9453
 6CA  H28   H  HCR6  0   0.266  19.5539  43.7093  43.4827
 6CA  H29   H  HCR6  0   0.279  19.0200  42.3808  45.4447
 6CA  H26   H  HCR6  0   0.271  21.7246  40.4246  41.8058
 6CA  H25   H  HCR6  0   0.265  21.2518  39.0953  43.8074
 6CA  H221  H  HCH2  0   0.252  18.9775  39.4024  47.5502
 6CA  H222  H  HCH2  0   0.243  18.3309  40.8264  46.7614
 6CA  H211  H  HCH2  0   0.240  19.6390  41.3915  48.7628
 6CA  H212  H  HCH2  0   0.247  20.3210  42.1461  47.3528
 6CA  H201  H  HCH2  0   0.231  22.1077  41.2848  48.7398
 6CA  H202  H  HCH2  0   0.235  22.1132  40.4855  47.1992
 6CA  H191  H  HCH2  0   0.234  22.5580  38.8772  48.9673
 6CA  H192  H  HCH2  0   0.236  21.0838  38.4664  48.1350
 6CA  H181  H  HCH2  0   0.244  20.8135  38.1214  50.5207
 6CA  H182  H  HCH2  0   0.230  19.7220  39.3907  49.9988
 6CA  H171  H  HCH2  0   0.223  21.2754  41.1221  50.8672
 6CA  H172  H  HCH2  0   0.224  22.4407  39.8688  51.3115
 6CA  H12   H  HCR6  0   0.282  22.5923  41.8036  52.5982
 6CA  H13   H  HCR6  0   0.260  23.0487  43.0425  54.6200
 6CA  H10   H  HCR6  0   0.265  19.5129  39.6122  54.6445
 6CA  H9    H  HCR6  0   0.258  19.9959  40.8555  56.6876
 6CA  H6    H  HCR6  0   0.260  19.8192  42.8306  57.7537
 6CA  H7    H  HCR6  0   0.265  20.3004  44.0707  59.7948
 6CA  H4    H  HCR6  0   0.260  23.9700  42.9944  56.6829
 6CA  H3    H  HCR6  0   0.268  24.4462  44.2587  58.6961
 6CA  H14   H  HOH1  0   0.487  24.0127  45.8681  61.6366

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
 6CA  O35  C33   double    1.210  0.020  1.210
 6CA  C33  O34   single    1.333  0.020  1.333
 6CA  C33  C32   single    1.477  0.020  1.477
 6CA  O34  H34   single    0.850  0.020  0.980
 6CA  C32  C36   aromatic  1.402  0.020  1.402
 6CA  C32  C31   aromatic  1.421  0.020  1.421
 6CA  C36  C37   aromatic  1.376  0.020  1.376
 6CA  C36  H36   single    0.930  0.020  1.080
 6CA  C37  C38   aromatic  1.394  0.020  1.394
 6CA  C37  H37   single    0.930  0.020  1.080
 6CA  C38  C39   aromatic  1.376  0.020  1.376
 6CA  C38  H38   single    0.930  0.020  1.080
 6CA  C39  C31   aromatic  1.410  0.020  1.410
 6CA  C39  H39   single    0.930  0.020  1.080
 6CA  C31  N30   single    1.364  0.020  1.364
 6CA  N30  C27   single    1.406  0.020  1.406
 6CA  N30  H30   single    0.860  0.020  1.020
 6CA  C27  C28   aromatic  1.388  0.020  1.388
 6CA  C27  C26   aromatic  1.396  0.020  1.396
 6CA  C28  C29   aromatic  1.390  0.020  1.390
 6CA  C28  H28   single    0.930  0.020  1.080
 6CA  C29  C24   aromatic  1.392  0.020  1.392
 6CA  C29  H29   single    0.930  0.020  1.080
 6CA  C26  C25   aromatic  1.381  0.020  1.381
 6CA  C26  H26   single    0.930  0.020  1.080
 6CA  C25  C24   aromatic  1.397  0.020  1.397
 6CA  C25  H25   single    0.930  0.020  1.080
 6CA  C24  O23   single    1.348  0.020  1.348
 6CA  O23  C22   single    1.421  0.020  1.421
 6CA  C22  C21   single    1.521  0.020  1.521
 6CA  C22  H221  single    0.970  0.020  1.090
 6CA  C22  H222  single    0.970  0.020  1.090
 6CA  C21  C20   single    1.527  0.020  1.527
 6CA  C21  H211  single    0.970  0.020  1.090
 6CA  C21  H212  single    0.970  0.020  1.090
 6CA  C20  C19   single    1.528  0.020  1.528
 6CA  C20  H201  single    0.970  0.020  1.090
 6CA  C20  H202  single    0.970  0.020  1.090
 6CA  C19  C18   single    1.528  0.020  1.528
 6CA  C19  H191  single    0.970  0.020  1.090
 6CA  C19  H192  single    0.970  0.020  1.090
 6CA  C18  C17   single    1.515  0.020  1.515
 6CA  C18  H181  single    0.970  0.020  1.090
 6CA  C18  H182  single    0.970  0.020  1.090
 6CA  C17  O16   single    1.421  0.020  1.421
 6CA  C17  H171  single    0.970  0.020  1.090
 6CA  C17  H172  single    0.970  0.020  1.090
 6CA  O16  C11   single    1.343  0.020  1.343
 6CA  C11  C12   aromatic  1.394  0.020  1.394
 6CA  C11  C10   aromatic  1.397  0.020  1.397
 6CA  C12  C13   aromatic  1.388  0.020  1.388
 6CA  C12  H12   single    0.930  0.020  1.080
 6CA  C13  C8    aromatic  1.393  0.020  1.393
 6CA  C13  H13   single    0.930  0.020  1.080
 6CA  C10  C9    aromatic  1.380  0.020  1.380
 6CA  C10  H10   single    0.930  0.020  1.080
 6CA  C9   C8    aromatic  1.399  0.020  1.399
 6CA  C9   H9    single    0.930  0.020  1.080
 6CA  C8   C5    single    1.473  0.020  1.473
 6CA  C5   C6    aromatic  1.398  0.020  1.398
 6CA  C5   C4    aromatic  1.397  0.020  1.397
 6CA  C6   C7    aromatic  1.382  0.020  1.382
 6CA  C6   H6    single    0.930  0.020  1.080
 6CA  C7   C2    aromatic  1.394  0.020  1.394
 6CA  C7   H7    single    0.930  0.020  1.080
 6CA  C4   C3    aromatic  1.384  0.020  1.384
 6CA  C4   H4    single    0.930  0.020  1.080
 6CA  C3   C2    aromatic  1.394  0.020  1.394
 6CA  C3   H3    single    0.930  0.020  1.080
 6CA  C2   C1    single    1.481  0.020  1.481
 6CA  C1   O14   single    1.326  0.020  1.326
 6CA  C1   O15   double    1.209  0.020  1.209
 6CA  O14  H14   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
 6CA  C32   C33  O34   114.56  3.000
 6CA  C32   C33  O35   124.04  3.000
 6CA  O34   C33  O35   121.40  3.000
 6CA  H34   O34  C33   110.06  3.000
 6CA  C31   C32  C36   119.20  3.000
 6CA  C31   C32  C33   125.79  3.000
 6CA  C36   C32  C33   115.01  3.000
 6CA  H36   C36  C37   119.26  3.000
 6CA  H36   C36  C32   118.29  3.000
 6CA  C37   C36  C32   122.45  3.000
 6CA  H37   C37  C38   121.02  3.000
 6CA  H37   C37  C36   120.68  3.000
 6CA  C38   C37  C36   118.29  3.000
 6CA  H38   C38  C39   118.93  3.000
 6CA  H38   C38  C37   120.14  3.000
 6CA  C39   C38  C37   120.92  3.000
 6CA  H39   C39  C31   119.37  3.000
 6CA  H39   C39  C38   118.85  3.000
 6CA  C31   C39  C38   121.78  3.000
 6CA  N30   C31  C39   119.61  3.000
 6CA  N30   C31  C32   123.04  3.000
 6CA  C39   C31  C32   117.34  3.000
 6CA  H30   N30  C27   116.36  3.000
 6CA  H30   N30  C31   117.51  3.000
 6CA  C27   N30  C31   126.06  3.000
 6CA  C26   C27  C28   118.42  3.000
 6CA  C26   C27  N30   121.74  3.000
 6CA  C28   C27  N30   119.77  3.000
 6CA  H28   C28  C29   119.07  3.000
 6CA  H28   C28  C27   119.62  3.000
 6CA  C29   C28  C27   121.31  3.000
 6CA  H29   C29  C24   121.70  3.000
 6CA  H29   C29  C28   118.32  3.000
 6CA  C24   C29  C28   119.98  3.000
 6CA  H26   C26  C25   119.19  3.000
 6CA  H26   C26  C27   120.13  3.000
 6CA  C25   C26  C27   120.68  3.000
 6CA  H25   C25  C24   119.38  3.000
 6CA  H25   C25  C26   119.90  3.000
 6CA  C24   C25  C26   120.71  3.000
 6CA  O23   C24  C25   116.05  3.000
 6CA  O23   C24  C29   125.05  3.000
 6CA  C25   C24  C29   118.88  3.000
 6CA  C22   O23  C24   120.06  3.000
 6CA  H222  C22  H221  106.54  3.000
 6CA  H222  C22  C21   110.52  3.000
 6CA  H221  C22  C21   110.51  3.000
 6CA  H222  C22  O23   110.91  3.000
 6CA  H221  C22  O23   104.44  3.000
 6CA  C21   C22  O23   113.54  3.000
 6CA  H212  C21  H211  105.32  3.000
 6CA  H212  C21  C20   108.54  3.000
 6CA  H211  C21  C20   110.75  3.000
 6CA  H212  C21  C22   110.46  3.000
 6CA  H211  C21  C22   106.62  3.000
 6CA  C20   C21  C22   114.73  3.000
 6CA  H202  C20  H201  105.10  3.000
 6CA  H202  C20  C19   108.43  3.000
 6CA  H201  C20  C19   110.07  3.000
 6CA  H202  C20  C21   109.34  3.000
 6CA  H201  C20  C21   108.06  3.000
 6CA  C19   C20  C21   115.35  3.000
 6CA  H192  C19  H191  105.61  3.000
 6CA  H192  C19  C18   108.39  3.000
 6CA  H191  C19  C18   108.99  3.000
 6CA  H192  C19  C20   109.52  3.000
 6CA  H191  C19  C20   108.52  3.000
 6CA  C18   C19  C20   115.37  3.000
 6CA  H182  C18  H181  106.63  3.000
 6CA  H182  C18  C17   109.28  3.000
 6CA  H181  C18  C17   109.01  3.000
 6CA  H182  C18  C19   110.51  3.000
 6CA  H181  C18  C19   108.77  3.000
 6CA  C17   C18  C19   112.45  3.000
 6CA  H172  C17  H171  107.51  3.000
 6CA  H172  C17  O16   110.26  3.000
 6CA  H171  C17  O16   109.78  3.000
 6CA  H172  C17  C18   110.38  3.000
 6CA  H171  C17  C18   110.93  3.000
 6CA  O16   C17  C18   107.99  3.000
 6CA  C11   O16  C17   119.03  3.000
 6CA  C10   C11  C12   119.04  3.000
 6CA  C10   C11  O16   116.42  3.000
 6CA  C12   C11  O16   124.54  3.000
 6CA  H12   C12  C13   118.62  3.000
 6CA  H12   C12  C11   121.59  3.000
 6CA  C13   C12  C11   119.80  3.000
 6CA  H13   C13  C8    120.07  3.000
 6CA  H13   C13  C12   118.04  3.000
 6CA  C8    C13  C12   121.88  3.000
 6CA  H10   C10  C9    120.15  3.000
 6CA  H10   C10  C11   119.45  3.000
 6CA  C9    C10  C11   120.39  3.000
 6CA  H9    C9   C8    120.12  3.000
 6CA  H9    C9   C10   118.47  3.000
 6CA  C8    C9   C10   121.40  3.000
 6CA  C5    C8   C9    121.17  3.000
 6CA  C5    C8   C13   121.34  3.000
 6CA  C9    C8   C13   117.49  3.000
 6CA  C4    C5   C6    117.97  3.000
 6CA  C4    C5   C8    121.10  3.000
 6CA  C6    C5   C8    120.93  3.000
 6CA  H6    C6   C7    118.91  3.000
 6CA  H6    C6   C5    120.04  3.000
 6CA  C7    C6   C5    121.04  3.000
 6CA  H7    C7   C2    120.04  3.000
 6CA  H7    C7   C6    119.40  3.000
 6CA  C2    C7   C6    120.56  3.000
 6CA  H4    C4   C3    118.75  3.000
 6CA  H4    C4   C5    120.04  3.000
 6CA  C3    C4   C5    121.20  3.000
 6CA  H3    C3   C2    120.91  3.000
 6CA  H3    C3   C4    118.75  3.000
 6CA  C2    C3   C4    120.33  3.000
 6CA  C1    C2   C3    122.55  3.000
 6CA  C1    C2   C7    118.56  3.000
 6CA  C3    C2   C7    118.89  3.000
 6CA  O15   C1   O14   123.04  3.000
 6CA  O15   C1   C2    123.85  3.000
 6CA  O14   C1   C2    113.11  3.000
 6CA  H14   O14  C1    109.86  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
 6CA  CONST_01  C38   C37  C36  C32     0.00   0.0  0
 6CA  CONST_02  C38   C39  C31  C32     0.00   0.0  0
 6CA  CONST_03  C39   C31  C32  C36     0.00   0.0  0
 6CA  CONST_04  C39   C38  C37  C36     0.00   0.0  0
 6CA  CONST_05  C31   C32  C36  C37     0.00   0.0  0
 6CA  CONST_06  C31   C39  C38  C37     0.00   0.0  0
 6CA  CONST_07  C24   C29  C28  C27     0.00   0.0  0
 6CA  CONST_08  C24   C25  C26  C27     0.00   0.0  0
 6CA  CONST_09  C25   C26  C27  C28     0.00   0.0  0
 6CA  CONST_10  C25   C24  C29  C28     0.00   0.0  0
 6CA  CONST_11  C26   C27  C28  C29     0.00   0.0  0
 6CA  CONST_12  C26   C25  C24  C29     0.00   0.0  0
 6CA  CONST_13  C8    C13  C12  C11     0.00   0.0  0
 6CA  CONST_14  C8    C9   C10  C11     0.00   0.0  0
 6CA  CONST_15  C9    C10  C11  C12     0.00   0.0  0
 6CA  CONST_16  C9    C8   C13  C12     0.00   0.0  0
 6CA  CONST_17  C5    C8   C13  C12   180.00   0.0  0
 6CA  CONST_18  C10   C11  C12  C13     0.00   0.0  0
 6CA  CONST_19  C10   C9   C8   C13     0.00   0.0  0
 6CA  CONST_22  C5    C8   C9   C10   180.00   0.0  0
 6CA  CONST_25  C7    C6   C5   C8    180.00   0.0  0
 6CA  CONST_26  C3    C4   C5   C8    180.00   0.0  0
 6CA  CONST_27  C2    C7   C6   C5      0.00   0.0  0
 6CA  CONST_28  C2    C3   C4   C5      0.00   0.0  0
 6CA  CONST_29  C3    C4   C5   C6      0.00   0.0  0
 6CA  CONST_30  C3    C2   C7   C6      0.00   0.0  0
 6CA  CONST_31  C4    C5   C6   C7      0.00   0.0  0
 6CA  CONST_32  C4    C3   C2   C7      0.00   0.0  0
 6CA  CONST_33  C37   C36  C32  C33   180.00   0.0  0
 6CA  CONST_34  C39   C31  C32  C33   180.00   0.0  0
 6CA  CONST_35  N30   C31  C32  C36   180.00   0.0  0
 6CA  CONST_36  N30   C31  C39  C38   180.00   0.0  0
 6CA  CONST_37  C29   C28  C27  N30   180.00   0.0  0
 6CA  CONST_38  C25   C26  C27  N30   180.00   0.0  0
 6CA  CONST_39  O23   C24  C29  C28   180.00   0.0  0
 6CA  CONST_40  O23   C24  C25  C26   180.00   0.0  0
 6CA  CONST_41  C13   C12  C11  O16   180.00   0.0  0
 6CA  CONST_42  C9    C10  C11  O16   180.00   0.0  0
 6CA  CONST_43  C1    C2   C7   C6    180.00   0.0  0
 6CA  CONST_44  C1    C2   C3   C4    180.00   0.0  0
 6CA  CONST_45  H37   C37  C36  C32   180.00   0.0  0
 6CA  CONST_46  H39   C39  C31  C32   180.00   0.0  0
 6CA  CONST_47  H38   C38  C37  C36   180.00   0.0  0
 6CA  CONST_48  H36   C36  C37  C38   180.00   0.0  0
 6CA  CONST_49  H29   C29  C28  C27   180.00   0.0  0
 6CA  CONST_50  H25   C25  C26  C27   180.00   0.0  0
 6CA  CONST_51  H26   C26  C27  C28   180.00   0.0  0
 6CA  CONST_52  H28   C28  C27  C26   180.00   0.0  0
 6CA  CONST_53  H13   C13  C12  C11   180.00   0.0  0
 6CA  CONST_54  H9    C9   C10  C11   180.00   0.0  0
 6CA  CONST_55  H10   C10  C11  C12   180.00   0.0  0
 6CA  CONST_56  H12   C12  C11  C10   180.00   0.0  0
 6CA  CONST_57  H6    C6   C5   C8      0.00   0.0  0
 6CA  CONST_58  H4    C4   C5   C8      0.00   0.0  0
 6CA  CONST_59  H7    C7   C6   C5    180.00   0.0  0
 6CA  CONST_60  H3    C3   C4   C5    180.00   0.0  0
 6CA  CONST_61  H34   O34  C33  C32   180.00   0.0  0
 6CA  CONST_62  H14   O14  C1   C2    180.00   0.0  0
 6CA  Var_01    C27   N30  C31  C32   170.29  30.0  2
 6CA  Var_02    C28   C27  N30  C31   128.60  30.0  2
 6CA  Var_03    C36   C32  C33  O35     6.82  30.0  2
 6CA  Var_04    C12   C11  O16  C17    -0.25  30.0  2
 6CA  Var_05    O14   C1   C2   C7    179.73  30.0  2
 6CA  Var_06    C21   C22  O23  C24   -72.68  30.0  3
 6CA  Var_07    H171  C17  O16  C11   -57.75  30.0  1
 6CA  Var_08    C20   C21  C22  O23   -50.30  30.0  3
 6CA  Var_09    C19   C20  C21  C22   -55.98  30.0  3
 6CA  Var_10    C18   C19  C20  C21   -57.48  30.0  3
 6CA  Var_11    C17   C18  C19  C20   -60.25  30.0  3
 6CA  Var_12    O16   C17  C18  C19  -175.58  30.0  3

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
 6CA  plan-1  C33  0.020
 6CA  plan-1  C32  0.020
 6CA  plan-1  C36  0.020
 6CA  plan-1  C37  0.020
 6CA  plan-1  C38  0.020
 6CA  plan-1  C39  0.020
 6CA  plan-1  C31  0.020
 6CA  plan-1  N30  0.020
 6CA  plan-1  H36  0.020
 6CA  plan-1  H37  0.020
 6CA  plan-1  H38  0.020
 6CA  plan-1  H39  0.020
 6CA  plan-2  N30  0.020
 6CA  plan-2  C27  0.020
 6CA  plan-2  C28  0.020
 6CA  plan-2  C29  0.020
 6CA  plan-2  C26  0.020
 6CA  plan-2  C25  0.020
 6CA  plan-2  C24  0.020
 6CA  plan-2  O23  0.020
 6CA  plan-2  H28  0.020
 6CA  plan-2  H29  0.020
 6CA  plan-2  H26  0.020
 6CA  plan-2  H25  0.020
 6CA  plan-3  O16  0.020
 6CA  plan-3  C11  0.020
 6CA  plan-3  C12  0.020
 6CA  plan-3  C13  0.020
 6CA  plan-3  C10  0.020
 6CA  plan-3  C9   0.020
 6CA  plan-3  C8   0.020
 6CA  plan-3  C5   0.020
 6CA  plan-3  H12  0.020
 6CA  plan-3  H13  0.020
 6CA  plan-3  H10  0.020
 6CA  plan-3  H9   0.020
 6CA  plan-4  C8   0.020
 6CA  plan-4  C5   0.020
 6CA  plan-4  C6   0.020
 6CA  plan-4  C7   0.020
 6CA  plan-4  C4   0.020
 6CA  plan-4  C3   0.020
 6CA  plan-4  C2   0.020
 6CA  plan-4  C1   0.020
 6CA  plan-4  H6   0.020
 6CA  plan-4  H7   0.020
 6CA  plan-4  H4   0.020
 6CA  plan-4  H3   0.020
 6CA  plan-5  O35  0.020
 6CA  plan-5  C33  0.020
 6CA  plan-5  O34  0.020
 6CA  plan-5  C32  0.020
 6CA  plan-5  H34  0.020
 6CA  plan-6  C2   0.020
 6CA  plan-6  C1   0.020
 6CA  plan-6  O14  0.020
 6CA  plan-6  O15  0.020
 6CA  plan-6  H14  0.020

