# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun 23 13:16:09 2020
#   Inital geometry file: a 172 line input string
#   Ligand name: "(2R,4S)-N-butyl-4-hydroxy-2-methyl-4-[(4aS,7E,12R,15S,17aS)-15-methyl-14,17-dioxo-2,3,4,4a,6,9,11,12,13,14,15,16,17,17a-tetradecahydro-1H-pyrido[2,3-i][1,11,4,7]dithiadiazacyclopentadecin-12-yl]butanamide"
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSC\C=C\CS[C@H]2CCCN[C@H]2C(=O)N[C@@H](C)C(=O)N1
#
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
 AXF  AXF  "(2R,4S)-N-BUTYL-4-HYDROXY-2-METHYL- 4-((E)-(4AS,12R,15S,17AS)-15-METHYL -14,17-DIOXO-2,3,4,4A,6,9,11,12,13, 14,15,16,17,17A-TETRADECAHYDRO-1H-5 ,10-DITHIA-1,13,16-TRIAZA-BENZOCYCL OPENTADECEN-12-YL)-BUTYRAMIDE"  ligand  76  34  .  2021-08-06  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_AXF
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
 AXF  C2    C  CH1   0  -0.353    4.2624   1.0330  -0.6545
 AXF  C4    C  CH1   0  -0.183    4.5432  -0.4629  -0.8561
 AXF  S1    S  S2    0   0.008    4.2231   1.4495   1.1231
 AXF  N6    N  NH1   0  -0.593    5.8327  -0.7929  -0.2865
 AXF  C8    C  CH2   0  -0.298    6.9086  -0.1292  -1.0091
 AXF  C11   C  CH2   0  -0.424    6.7479   1.3800  -0.9265
 AXF  C14   C  CH2   0  -0.442    5.3597   1.8042  -1.3911
 AXF  C17   C  C     0   0.564    3.4757  -1.3749  -0.2705
 AXF  N18   N  NH1   0  -0.657    2.6763  -1.9558  -1.1877
 AXF  C20   C  CH1   0  -0.214    1.7263  -2.9935  -0.8369
 AXF  C22   C  C     0   0.565    0.7247  -2.4926   0.2078
 AXF  N23   N  NH1   0  -0.636    0.1411  -1.3225  -0.1141
 AXF  C25   C  CH1   0  -0.104   -0.7938  -0.6140   0.7350
 AXF  C27   C  CH2   0  -0.562   -0.4522   0.8697   0.7730
 AXF  S30   S  S2    0  -0.022   -0.7261   1.7232  -0.8112
 AXF  C31   C  CH2   0  -0.635   -0.0308   3.3505  -0.3504
 AXF  C34   C  C1    0  -0.182    1.4541   3.3458  -0.2512
 AXF  C36   C  C1    0  -0.173    2.1149   3.2217   0.8987
 AXF  C38   C  CH2   0  -0.645    3.5978   3.1642   1.0185
 AXF  C41   C  CH1   0   0.031   -2.2543  -0.8744   0.3176
 AXF  O43   O  OH1   0  -0.649   -2.4197  -0.7019  -1.0717
 AXF  C45   C  CH2   0  -0.449   -2.7633  -2.2337   0.7882
 AXF  C48   C  CH1   0  -0.366   -4.2056  -2.5465   0.3700
 AXF  C50   C  CH3   0  -0.652   -4.6339  -3.9136   0.8923
 AXF  C54   C  C     0   0.545   -5.1433  -1.4638   0.8788
 AXF  O55   O  O     0  -0.505   -5.4736  -1.4028   2.0573
 AXF  N56   N  NH1   0  -0.625   -5.5582  -0.5895  -0.0520
 AXF  C58   C  CH2   0  -0.262   -6.3955   0.5622   0.1997
 AXF  C61   C  CH2   0  -0.434   -7.5297   0.6635  -0.8105
 AXF  C64   C  CH2   0  -0.426   -8.3767   1.9129  -0.6059
 AXF  C67   C  CH3   0  -0.661   -9.5034   2.0242  -1.6232
 AXF  O71   O  O     0  -0.483    0.4368  -3.1454   1.1955
 AXF  C72   C  CH3   0  -0.655    2.3864  -4.3025  -0.4331
 AXF  O76   O  O     0  -0.461    3.3555  -1.5770   0.9246
 AXF  H2    H  HCH1  0   0.285    3.2812   1.2681  -1.0778
 AXF  H4    H  HCH1  0   0.239    4.5401  -0.6013  -1.9524
 AXF  HN6   H  HNH1  0   0.358    5.9800  -1.7938  -0.3216
 AXF  H81   H  HCH2  0   0.194    6.9332  -0.4269  -2.0702
 AXF  H82   H  HCH2  0   0.238    7.8599  -0.4347  -0.5701
 AXF  H111  H  HCH2  0   0.235    7.5111   1.8626  -1.5399
 AXF  H112  H  HCH2  0   0.226    6.9062   1.7089   0.1027
 AXF  H141  H  HCH2  0   0.236    5.2476   1.6017  -2.4620
 AXF  H142  H  HCH2  0   0.249    5.2315   2.8817  -1.2745
 AXF  H18   H  HNH1  0   0.410    2.8903  -1.8355  -2.1645
 AXF  H20   H  HCH1  0   0.296    1.1460  -3.1720  -1.7466
 AXF  H23   H  HNH1  0   0.392    0.4945  -0.8274  -0.9203
 AXF  H25   H  HCH1  0   0.273   -0.6597  -0.9782   1.7567
 AXF  H271  H  HCH2  0   0.277   -1.0626   1.3502   1.5401
 AXF  H272  H  HCH2  0   0.287    0.5970   0.9887   1.0543
 AXF  H311  H  HCH2  0   0.290   -0.3715   4.0333  -1.1298
 AXF  H312  H  HCH2  0   0.278   -0.4958   3.6648   0.5862
 AXF  H34   H  H     0   0.244    2.0053   3.4254  -1.1844
 AXF  H36   H  H     0   0.248    1.5528   3.1349   1.8248
 AXF  H381  H  HCH2  0   0.279    4.0880   3.6777   0.1906
 AXF  H382  H  HCH2  0   0.288    3.9318   3.6471   1.9374
 AXF  H41   H  HCH1  0   0.242   -2.8573  -0.0901   0.7871
 AXF  H43   H  HOH1  0   0.441   -1.9399  -1.4088  -1.5190
 AXF  H451  H  HCH2  0   0.235   -2.6819  -2.2803   1.8779
 AXF  H452  H  HCH2  0   0.245   -2.1246  -3.0310   0.3974
 AXF  H48   H  HCH1  0   0.246   -4.2486  -2.5756  -0.7214
 AXF  H501  H  HCH3  0   0.226   -4.5991  -3.9544   1.9808
 AXF  H502  H  HCH3  0   0.235   -5.6479  -4.1613   0.5763
 AXF  H503  H  HCH3  0   0.232   -3.9693  -4.6871   0.5062
 AXF  H56   H  HNH1  0   0.392   -5.1667  -0.6721  -0.9769
 AXF  H581  H  HCH2  0   0.231   -5.7895   1.4738   0.1677
 AXF  H582  H  HCH2  0   0.241   -6.7947   0.4810   1.2097
 AXF  H611  H  HCH2  0   0.223   -8.1586  -0.2289  -0.7375
 AXF  H612  H  HCH2  0   0.219   -7.1148   0.6696  -1.8244
 AXF  H641  H  HCH2  0   0.217   -7.7376   2.7990  -0.6671
 AXF  H642  H  HCH2  0   0.217   -8.7939   1.9093   0.4057
 AXF  H671  H  HCH3  0   0.218  -10.1782   1.1693  -1.5578
 AXF  H672  H  HCH3  0   0.228  -10.0956   2.9265  -1.4686
 AXF  H673  H  HCH3  0   0.218   -9.1114   2.0569  -2.6415
 AXF  H721  H  HCH3  0   0.237    2.9456  -4.2127   0.4956
 AXF  H722  H  HCH3  0   0.238    1.6394  -5.0848  -0.3074
 AXF  H723  H  HCH3  0   0.238    3.0697  -4.6208  -1.2197

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
 AXF  C2   C4    single  1.535  0.020  1.535
 AXF  C2   S1    single  1.826  0.020  1.826
 AXF  C2   C14   single  1.530  0.020  1.530
 AXF  C2   H2    single  0.970  0.020  1.090
 AXF  C4   N6    single  1.448  0.020  1.448
 AXF  C4   C17   single  1.521  0.020  1.521
 AXF  C4   H4    single  0.970  0.020  1.090
 AXF  S1   C38   single  1.828  0.020  1.828
 AXF  N6   C8    single  1.456  0.020  1.456
 AXF  N6   HN6   single  0.890  0.020  1.040
 AXF  C8   C11   single  1.520  0.020  1.520
 AXF  C8   H81   single  0.970  0.020  1.090
 AXF  C8   H82   single  0.970  0.020  1.090
 AXF  C11  C14   single  1.524  0.020  1.524
 AXF  C11  H111  single  0.970  0.020  1.090
 AXF  C11  H112  single  0.970  0.020  1.090
 AXF  C14  H141  single  0.970  0.020  1.090
 AXF  C14  H142  single  0.970  0.020  1.090
 AXF  C17  N18   single  1.348  0.020  1.348
 AXF  C17  O76   double  1.218  0.020  1.218
 AXF  N18  C20   single  1.450  0.020  1.450
 AXF  N18  H18   single  0.860  0.020  1.020
 AXF  C20  C22   single  1.531  0.020  1.531
 AXF  C20  C72   single  1.521  0.020  1.521
 AXF  C20  H20   single  0.970  0.020  1.090
 AXF  C22  N23   single  1.347  0.020  1.347
 AXF  C22  O71   double  1.218  0.020  1.218
 AXF  N23  C25   single  1.448  0.020  1.448
 AXF  N23  H23   single  0.860  0.020  1.020
 AXF  C25  C27   single  1.523  0.020  1.523
 AXF  C25  C41   single  1.541  0.020  1.541
 AXF  C25  H25   single  0.970  0.020  1.090
 AXF  C27  S30   single  1.820  0.020  1.820
 AXF  C27  H271  single  0.970  0.020  1.090
 AXF  C27  H272  single  0.970  0.020  1.090
 AXF  S30  C31   single  1.829  0.020  1.829
 AXF  C31  C34   single  1.488  0.020  1.488
 AXF  C31  H311  single  0.970  0.020  1.090
 AXF  C31  H312  single  0.970  0.020  1.090
 AXF  C34  C36   double  1.332  0.020  1.332
 AXF  C34  H34   single  0.930  0.020  1.080
 AXF  C36  C38   single  1.489  0.020  1.489
 AXF  C36  H36   single  0.930  0.020  1.080
 AXF  C38  H381  single  0.970  0.020  1.090
 AXF  C38  H382  single  0.970  0.020  1.090
 AXF  C41  O43   single  1.410  0.020  1.410
 AXF  C41  C45   single  1.526  0.020  1.526
 AXF  C41  H41   single  0.970  0.020  1.090
 AXF  O43  H43   single  0.850  0.020  0.980
 AXF  C45  C48   single  1.534  0.020  1.534
 AXF  C45  H451  single  0.970  0.020  1.090
 AXF  C45  H452  single  0.970  0.020  1.090
 AXF  C48  C50   single  1.525  0.020  1.525
 AXF  C48  C54   single  1.520  0.020  1.520
 AXF  C48  H48   single  0.970  0.020  1.090
 AXF  C50  H501  single  0.970  0.020  1.090
 AXF  C50  H502  single  0.970  0.020  1.090
 AXF  C50  H503  single  0.970  0.020  1.090
 AXF  C54  O55   double  1.225  0.020  1.225
 AXF  C54  N56   single  1.343  0.020  1.343
 AXF  N56  C58   single  1.446  0.020  1.446
 AXF  N56  H56   single  0.860  0.020  1.020
 AXF  C58  C61   single  1.522  0.020  1.522
 AXF  C58  H581  single  0.970  0.020  1.090
 AXF  C58  H582  single  0.970  0.020  1.090
 AXF  C61  C64   single  1.523  0.020  1.523
 AXF  C61  H611  single  0.970  0.020  1.090
 AXF  C61  H612  single  0.970  0.020  1.090
 AXF  C64  C67   single  1.522  0.020  1.522
 AXF  C64  H641  single  0.970  0.020  1.090
 AXF  C64  H642  single  0.970  0.020  1.090
 AXF  C67  H671  single  0.970  0.020  1.090
 AXF  C67  H672  single  0.970  0.020  1.090
 AXF  C67  H673  single  0.970  0.020  1.090
 AXF  C72  H721  single  0.970  0.020  1.090
 AXF  C72  H722  single  0.970  0.020  1.090
 AXF  C72  H723  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
 AXF  H2    C2   C14   110.40  3.000
 AXF  H2    C2   S1    107.95  3.000
 AXF  C14   C2   S1    111.66  3.000
 AXF  H2    C2   C4    108.82  3.000
 AXF  C14   C2   C4    107.26  3.000
 AXF  S1    C2   C4    110.73  3.000
 AXF  H4    C4   C17   107.75  3.000
 AXF  H4    C4   N6    111.36  3.000
 AXF  C17   C4   N6    109.69  3.000
 AXF  H4    C4   C2    104.58  3.000
 AXF  C17   C4   C2    113.91  3.000
 AXF  N6    C4   C2    109.47  3.000
 AXF  C38   S1   C2     99.53  3.000
 AXF  HN6   N6   C8    109.02  3.000
 AXF  HN6   N6   C4    109.95  3.000
 AXF  C8    N6   C4    111.04  3.000
 AXF  H82   C8   H81   106.99  3.000
 AXF  H82   C8   C11   110.38  3.000
 AXF  H81   C8   C11   108.83  3.000
 AXF  H82   C8   N6    108.47  3.000
 AXF  H81   C8   N6    111.79  3.000
 AXF  C11   C8   N6    110.33  3.000
 AXF  H112  C11  H111  107.17  3.000
 AXF  H112  C11  C14   109.60  3.000
 AXF  H111  C11  C14   110.03  3.000
 AXF  H112  C11  C8    109.57  3.000
 AXF  H111  C11  C8    109.54  3.000
 AXF  C14   C11  C8    110.86  3.000
 AXF  H142  C14  H141  105.96  3.000
 AXF  H142  C14  C11   110.44  3.000
 AXF  H141  C14  C11   109.85  3.000
 AXF  H142  C14  C2    111.22  3.000
 AXF  H141  C14  C2    107.70  3.000
 AXF  C11   C14  C2    111.48  3.000
 AXF  O76   C17  N18   122.52  3.000
 AXF  O76   C17  C4    123.12  3.000
 AXF  N18   C17  C4    114.36  3.000
 AXF  H18   N18  C20   117.34  3.000
 AXF  H18   N18  C17   118.84  3.000
 AXF  C20   N18  C17   122.15  3.000
 AXF  H20   C20  C72   108.10  3.000
 AXF  H20   C20  C22   105.89  3.000
 AXF  C72   C20  C22   112.60  3.000
 AXF  H20   C20  N18   105.26  3.000
 AXF  C72   C20  N18   113.32  3.000
 AXF  C22   C20  N18   111.07  3.000
 AXF  O71   C22  N23   123.84  3.000
 AXF  O71   C22  C20   122.16  3.000
 AXF  N23   C22  C20   113.86  3.000
 AXF  H23   N23  C25   117.01  3.000
 AXF  H23   N23  C22   117.72  3.000
 AXF  C25   N23  C22   124.38  3.000
 AXF  H25   C25  C41   108.25  3.000
 AXF  H25   C25  C27   105.89  3.000
 AXF  C41   C25  C27   112.57  3.000
 AXF  H25   C25  N23   107.81  3.000
 AXF  C41   C25  N23   111.74  3.000
 AXF  C27   C25  N23   110.27  3.000
 AXF  H272  C27  H271  107.94  3.000
 AXF  H272  C27  S30   108.51  3.000
 AXF  H271  C27  S30   108.72  3.000
 AXF  H272  C27  C25   109.14  3.000
 AXF  H271  C27  C25   108.72  3.000
 AXF  S30   C27  C25   113.66  3.000
 AXF  C31   S30  C27    98.09  3.000
 AXF  H312  C31  H311  107.44  3.000
 AXF  H312  C31  C34   111.63  3.000
 AXF  H311  C31  C34   111.18  3.000
 AXF  H312  C31  S30   108.08  3.000
 AXF  H311  C31  S30   104.96  3.000
 AXF  C34   C31  S30   113.16  3.000
 AXF  H34   C34  C36   119.77  3.000
 AXF  H34   C34  C31   116.65  3.000
 AXF  C36   C34  C31   123.56  3.000
 AXF  H36   C36  C38   116.32  3.000
 AXF  H36   C36  C34   119.11  3.000
 AXF  C38   C36  C34   124.55  3.000
 AXF  H382  C38  H381  107.07  3.000
 AXF  H382  C38  C36   110.84  3.000
 AXF  H381  C38  C36   111.62  3.000
 AXF  H382  C38  S1    105.21  3.000
 AXF  H381  C38  S1    109.35  3.000
 AXF  C36   C38  S1    112.42  3.000
 AXF  H41   C41  C45   108.79  3.000
 AXF  H41   C41  O43   105.68  3.000
 AXF  C45   C41  O43   111.95  3.000
 AXF  H41   C41  C25   106.54  3.000
 AXF  C45   C41  C25   112.52  3.000
 AXF  O43   C41  C25   110.94  3.000
 AXF  H43   O43  C41   108.00  3.000
 AXF  H452  C45  H451  106.35  3.000
 AXF  H452  C45  C48   107.64  3.000
 AXF  H451  C45  C48   109.44  3.000
 AXF  H452  C45  C41   110.15  3.000
 AXF  H451  C45  C41   108.69  3.000
 AXF  C48   C45  C41   114.28  3.000
 AXF  H48   C48  C54   109.21  3.000
 AXF  H48   C48  C50   107.89  3.000
 AXF  C54   C48  C50   110.53  3.000
 AXF  H48   C48  C45   108.34  3.000
 AXF  C54   C48  C45   110.09  3.000
 AXF  C50   C48  C45   110.71  3.000
 AXF  H503  C50  H502  107.63  3.000
 AXF  H503  C50  H501  107.91  3.000
 AXF  H502  C50  H501  108.10  3.000
 AXF  H503  C50  C48   110.09  3.000
 AXF  H502  C50  C48   111.44  3.000
 AXF  H501  C50  C48   111.51  3.000
 AXF  N56   C54  O55   123.43  3.000
 AXF  N56   C54  C48   114.99  3.000
 AXF  O55   C54  C48   121.58  3.000
 AXF  H56   N56  C58   116.74  3.000
 AXF  H56   N56  C54   117.57  3.000
 AXF  C58   N56  C54   125.24  3.000
 AXF  H582  C58  H581  106.98  3.000
 AXF  H582  C58  C61   110.32  3.000
 AXF  H581  C58  C61   109.73  3.000
 AXF  H582  C58  N56   108.31  3.000
 AXF  H581  C58  N56   109.73  3.000
 AXF  C61   C58  N56   111.65  3.000
 AXF  H612  C61  H611  106.50  3.000
 AXF  H612  C61  C64   109.29  3.000
 AXF  H611  C61  C64   109.90  3.000
 AXF  H612  C61  C58   109.41  3.000
 AXF  H611  C61  C58   109.25  3.000
 AXF  C64   C61  C58   112.32  3.000
 AXF  H642  C64  H641  106.09  3.000
 AXF  H642  C64  C67   109.62  3.000
 AXF  H641  C64  C67   109.62  3.000
 AXF  H642  C64  C61   109.48  3.000
 AXF  H641  C64  C61   109.39  3.000
 AXF  C67   C64  C61   112.44  3.000
 AXF  H673  C67  H672  107.61  3.000
 AXF  H673  C67  H671  107.55  3.000
 AXF  H672  C67  H671  107.70  3.000
 AXF  H673  C67  C64   111.09  3.000
 AXF  H672  C67  C64   111.58  3.000
 AXF  H671  C67  C64   111.13  3.000
 AXF  H723  C72  H722  107.68  3.000
 AXF  H723  C72  H721  108.54  3.000
 AXF  H722  C72  H721  108.26  3.000
 AXF  H723  C72  C20   109.40  3.000
 AXF  H722  C72  C20   110.57  3.000
 AXF  H721  C72  C20   112.26  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
 AXF  CONST_01  C20   N18  C17  C4    180.00   0.0  0
 AXF  CONST_02  C25   N23  C22  C20   180.00   0.0  0
 AXF  CONST_03  O76   C17  N18  C20     0.00   0.0  0
 AXF  CONST_04  O71   C22  N23  C25     0.00   0.0  0
 AXF  CONST_05  H18   N18  C17  C4      0.00   0.0  0
 AXF  CONST_06  H23   N23  C22  C20     0.00   0.0  0
 AXF  CONST_07  C58   N56  C54  C48   180.00   0.0  0
 AXF  CONST_08  C58   N56  C54  O55     0.00   0.0  0
 AXF  CONST_09  H56   N56  C54  C48     0.00   0.0  0
 AXF  Var_01    C38   C36  C34  C31   177.66   0.0  0
 AXF  Var_02    C36   C38  S1   C2     82.99  30.0  1
 AXF  Var_03    C8    C11  C14  C2     52.54  30.0  1
 AXF  Var_04    C11   C8   N6   C4     61.04  30.0  1
 AXF  Var_05    C34   C36  C38  S1    -96.80  30.0  1
 AXF  Var_06    C14   C11  C8   N6    -53.71  30.0  1
 AXF  Var_07    C34   C31  S30  C27    73.07  30.0  1
 AXF  Var_08    C36   C34  C31  S30   -97.94  30.0  1
 AXF  Var_09    H34   C34  C36  C38    -0.80   0.0  0
 AXF  Var_10    H271  C27  S30  C31    64.66  30.0  1
 AXF  Var_11    C61   C58  N56  C54  -133.31  30.0  3
 AXF  Var_12    C64   C61  C58  N56  -176.89  30.0  3
 AXF  Var_13    C67   C64  C61  C58   179.43  30.0  3
 AXF  Var_14    H671  C67  C64  C61    60.20  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
 AXF  chir_01  C2   C4   S1   C14  negativ
 AXF  chir_02  C4   N6   C2   C17  positiv
 AXF  chir_03  C20  N18  C22  C72  positiv
 AXF  chir_04  C25  N23  C27  C41  negativ
 AXF  chir_05  C41  O43  C25  C45  positiv
 AXF  chir_06  C48  C45  C50  C54  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
 AXF  plan-1  C4   0.020
 AXF  plan-1  C17  0.020
 AXF  plan-1  N18  0.020
 AXF  plan-1  C20  0.020
 AXF  plan-1  O76  0.020
 AXF  plan-1  H18  0.020
 AXF  plan-2  C20  0.020
 AXF  plan-2  C22  0.020
 AXF  plan-2  N23  0.020
 AXF  plan-2  C25  0.020
 AXF  plan-2  O71  0.020
 AXF  plan-2  H23  0.020
 AXF  plan-3  C48  0.020
 AXF  plan-3  C54  0.020
 AXF  plan-3  O55  0.020
 AXF  plan-3  N56  0.020
 AXF  plan-3  C58  0.020
 AXF  plan-3  H56  0.020
 AXF  plan-4  C31  0.020
 AXF  plan-4  C34  0.020
 AXF  plan-4  C36  0.020
 AXF  plan-4  C38  0.020
 AXF  plan-4  H34  0.020
 AXF  plan-4  H36  0.020

