# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 12:48:20 2020
#   Inital geometry file: a 166 line input string
#   Ligand name: 3-{8-[(3,4-dimethoxyphenyl)amino]imidazo[1,2-a]pyrazin-6-yl}-N-[4-(methylcarbamoyl)phenyl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)c1ccc(NC(=O)c2cccc(c2)c3cn4ccnc4c(Nc5ccc(OC)c(OC)c5)n3)cc1
#
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
 50J  50J  3-{8-[(3,4-dimethoxyphenyl)amino]imidazo[1,2-a]pyrazin-6-yl}-N-[4-(methylcarbamoyl)phenyl]benzamide  ligand  65  39  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_50J
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
 50J  C1   C  CH3   0  -0.514  10.5205  -0.4432   0.2230
 50J  C3   C  C     0   0.524   8.1329  -0.0817  -0.1062
 50J  O4   O  O     0  -0.496   8.3104   1.0814  -0.4500
 50J  C7   C  CR16  0  -0.343   5.1408  -2.2421   0.7993
 50J  C8   C  CR6   0   0.387   4.1356  -1.6674   0.0164
 50J  C10  C  C     0   0.536   1.7096  -1.8651  -0.4905
 50J  C12  C  CR6   0  -0.017   0.5277  -2.7239  -0.1733
 50J  C13  C  CR16  0  -0.307   0.6325  -4.0709   0.1642
 50J  C14  C  CR16  0  -0.221  -0.5156  -4.8031   0.4288
 50J  C15  C  CR16  0  -0.322  -1.7621  -4.2033   0.3662
 50J  C16  C  CR6   0   0.084  -1.8856  -2.8586   0.0125
 50J  C19  C  CR16  0  -0.056  -4.3409  -2.9022  -0.2691
 50J  C21  C  CR15  0  -0.102  -6.8070  -2.6053  -0.5214
 50J  C22  C  CR15  0  -0.203  -7.5524  -1.4520  -0.5158
 50J  N23  N  N     0  -0.463  -6.7679  -0.3611  -0.3424
 50J  C24  C  CR56  0   0.396  -5.5466  -0.8372  -0.2406
 50J  N26  N  NH1   0  -0.787  -4.3626   1.1860   0.0183
 50J  C27  C  CR6   0   0.383  -3.3447   2.1304   0.1597
 50J  C30  C  CR6   0   0.296  -1.4618   4.1966   0.4224
 50J  C32  C  CH3   0  -0.436   0.7159   5.0060   0.8559
 50J  C33  C  CR6   0   0.334  -2.7961   4.4914   0.0709
 50J  C35  C  CH3   0  -0.440  -4.3818   6.1508  -0.5124
 50J  N2   N  NH1   0  -0.640   9.1480  -0.8911   0.2289
 50J  C5   C  CR6   0  -0.046   6.7631  -0.6702  -0.0452
 50J  C6   C  CR16  0  -0.278   6.4314  -1.7531   0.7673
 50J  O11  O  O     0  -0.450   1.6079  -0.9000  -1.2254
 50J  C17  C  CR16  0  -0.314  -0.7290  -2.1339  -0.2585
 50J  C18  C  CR6   0   0.173  -3.2004  -2.1909  -0.0757
 50J  N20  N  N     0  -0.482  -5.5182  -2.1980  -0.3423
 50J  C25  C  CR6   0   0.474  -4.2969  -0.1621  -0.0581
 50J  C28  C  CR16  0  -0.332  -2.0356   1.8410   0.5088
 50J  C29  C  CR16  0  -0.374  -1.1099   2.8783   0.6352
 50J  O31  O  O2    0  -0.466  -0.6321   5.2555   0.5184
 50J  O34  O  O2    0  -0.464  -3.0708   5.7924  -0.1256
 50J  C36  C  CR16  0  -0.514  -3.7144   3.4675  -0.0569
 50J  N37  N  N     0  -0.496  -3.1825  -0.8303   0.0242
 50J  C38  C  CR16  0  -0.303   4.4580  -0.5788  -0.7975
 50J  C39  C  CR16  0  -0.261   5.7546  -0.0924  -0.8090
 50J  H1   H  HCH3  0   0.237  10.8451  -0.1352  -0.7720
 50J  H2   H  HCH3  0   0.240  10.6697   0.3936   0.9053
 50J  H3   H  HCH3  0   0.251  11.1498  -1.2661   0.5493
 50J  H4   H  HCR6  0   0.278   4.9082  -3.0801   1.4454
 50J  H5   H  HCR6  0   0.265   1.5903  -4.5740   0.2058
 50J  H6   H  HCR6  0   0.271  -0.4353  -5.8491   0.6920
 50J  H7   H  HCR6  0   0.261  -2.6378  -4.7911   0.6095
 50J  H8   H  HCR6  0   0.309  -4.4031  -3.9718  -0.3879
 50J  H9   H  HCR5  0   0.307  -7.0750  -3.6419  -0.6322
 50J  H10  H  HCR5  0   0.265  -8.6224  -1.3708  -0.6285
 50J  H11  H  HNH1  0   0.418  -5.2903   1.5653  -0.1050
 50J  H12  H  HCH3  0   0.226   0.8130   4.5472   1.8439
 50J  H13  H  HCH3  0   0.226   1.2091   4.3630   0.1216
 50J  H14  H  HCH3  0   0.258   1.2163   5.9714   0.8685
 50J  H15  H  HCH3  0   0.262  -4.3798   7.2295  -0.6472
 50J  H16  H  HCH3  0   0.229  -4.6718   5.6781  -1.4544
 50J  H17  H  HCH3  0   0.229  -5.1192   5.8933   0.2527
 50J  H18  H  HNH1  0   0.410   8.9758  -1.8696   0.3833
 50J  H19  H  HCR6  0   0.263   7.1674  -2.2199   1.4096
 50J  H20  H  HNH1  0   0.425   2.8057  -2.9975   0.7765
 50J  H21  H  HCR6  0   0.261  -0.8108  -1.0927  -0.5374
 50J  H22  H  HCR6  0   0.283  -1.7193   0.8281   0.6895
 50J  H23  H  HCR6  0   0.281  -0.0966   2.6162   0.9079
 50J  H24  H  HCR6  0   0.294  -4.7391   3.6852  -0.3318
 50J  H25  H  HCR6  0   0.286   3.7151  -0.1046  -1.4158
 50J  H26  H  HCR6  0   0.261   5.9810   0.7584  -1.4378
 50J  N9   N  NH1   0  -0.762   2.8673  -2.2367   0.1171

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
 50J  O11  C10  double    1.217  0.020  1.217
 50J  C13  C14  aromatic  1.387  0.020  1.387
 50J  C13  C12  aromatic  1.393  0.020  1.393
 50J  C14  C15  aromatic  1.385  0.020  1.385
 50J  C10  C12  single    1.495  0.020  1.495
 50J  C10  N9   single    1.359  0.020  1.359
 50J  C12  C17  aromatic  1.391  0.020  1.391
 50J  C15  C16  aromatic  1.396  0.020  1.396
 50J  C7   C6   aromatic  1.381  0.020  1.381
 50J  C7   C8   aromatic  1.398  0.020  1.398
 50J  N9   C8   single    1.394  0.020  1.394
 50J  C17  C16  aromatic  1.392  0.020  1.392
 50J  C16  C18  single    1.477  0.020  1.477
 50J  C6   C5   aromatic  1.394  0.020  1.394
 50J  C8   C38  aromatic  1.397  0.020  1.397
 50J  C35  O34  single    1.413  0.020  1.413
 50J  C5   C39  aromatic  1.391  0.020  1.391
 50J  C5   C3   single    1.492  0.020  1.492
 50J  C38  C39  aromatic  1.385  0.020  1.385
 50J  C18  C19  aromatic  1.358  0.020  1.358
 50J  C18  N37  aromatic  1.364  0.020  1.364
 50J  O34  C33  single    1.344  0.020  1.344
 50J  N2   C3   single    1.341  0.020  1.341
 50J  N2   C1   single    1.444  0.020  1.444
 50J  C19  N20  aromatic  1.374  0.020  1.374
 50J  C3   O4   double    1.226  0.020  1.226
 50J  N37  C25  aromatic  1.302  0.020  1.302
 50J  C33  C36  aromatic  1.381  0.020  1.381
 50J  C33  C30  aromatic  1.411  0.020  1.411
 50J  C36  C27  aromatic  1.404  0.020  1.404
 50J  N20  C21  aromatic  1.363  0.020  1.363
 50J  N20  C24  aromatic  1.365  0.020  1.365
 50J  C25  C24  aromatic  1.432  0.020  1.432
 50J  C25  N26  single    1.352  0.020  1.352
 50J  O31  C30  single    1.349  0.020  1.349
 50J  O31  C32  single    1.412  0.020  1.412
 50J  C30  C29  aromatic  1.381  0.020  1.381
 50J  C21  C22  aromatic  1.373  0.020  1.373
 50J  C24  N23  aromatic  1.315  0.020  1.315
 50J  C27  N26  single    1.396  0.020  1.396
 50J  C27  C28  aromatic  1.385  0.020  1.385
 50J  C29  C28  aromatic  1.396  0.020  1.396
 50J  C22  N23  aromatic  1.355  0.020  1.355
 50J  C1   H1   single    0.970  0.020  1.090
 50J  C1   H2   single    0.970  0.020  1.090
 50J  C1   H3   single    0.970  0.020  1.090
 50J  C7   H4   single    0.930  0.020  1.080
 50J  C13  H5   single    0.930  0.020  1.080
 50J  C14  H6   single    0.930  0.020  1.080
 50J  C15  H7   single    0.930  0.020  1.080
 50J  C19  H8   single    0.930  0.020  1.080
 50J  C21  H9   single    0.930  0.020  1.080
 50J  C22  H10  single    0.930  0.020  1.080
 50J  N26  H11  single    0.860  0.020  1.020
 50J  C32  H12  single    0.970  0.020  1.090
 50J  C32  H13  single    0.970  0.020  1.090
 50J  C32  H14  single    0.970  0.020  1.090
 50J  C35  H15  single    0.970  0.020  1.090
 50J  C35  H16  single    0.970  0.020  1.090
 50J  C35  H17  single    0.970  0.020  1.090
 50J  N2   H18  single    0.860  0.020  1.020
 50J  C6   H19  single    0.930  0.020  1.080
 50J  N9   H20  single    0.860  0.020  1.020
 50J  C17  H21  single    0.930  0.020  1.080
 50J  C28  H22  single    0.930  0.020  1.080
 50J  C29  H23  single    0.930  0.020  1.080
 50J  C36  H24  single    0.930  0.020  1.080
 50J  C38  H25  single    0.930  0.020  1.080
 50J  C39  H26  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
 50J  H3   C1   H2   108.32  3.000
 50J  H3   C1   H1   108.39  3.000
 50J  H2   C1   H1   108.27  3.000
 50J  H3   C1   N2   108.33  3.000
 50J  H2   C1   N2   111.45  3.000
 50J  H1   C1   N2   111.97  3.000
 50J  C5   C3   N2   116.53  3.000
 50J  N2   C3   O4   122.23  3.000
 50J  C5   C3   O4   121.24  3.000
 50J  H4   C7   C6   119.24  3.000
 50J  H4   C7   C8   119.85  3.000
 50J  C6   C7   C8   120.91  3.000
 50J  C38  C8   N9   124.78  3.000
 50J  C38  C8   C7   118.74  3.000
 50J  N9   C8   C7   116.49  3.000
 50J  O11  C10  N9   123.90  3.000
 50J  N9   C10  C12  114.93  3.000
 50J  O11  C10  C12  121.16  3.000
 50J  C17  C12  C13  119.55  3.000
 50J  C17  C12  C10  117.23  3.000
 50J  C13  C12  C10  123.20  3.000
 50J  H5   C13  C14  118.65  3.000
 50J  H5   C13  C12  121.69  3.000
 50J  C14  C13  C12  119.64  3.000
 50J  H6   C14  C15  119.78  3.000
 50J  H6   C14  C13  119.70  3.000
 50J  C15  C14  C13  120.51  3.000
 50J  H7   C15  C16  120.57  3.000
 50J  H7   C15  C14  118.87  3.000
 50J  C16  C15  C14  120.55  3.000
 50J  C18  C16  C17  119.52  3.000
 50J  C18  C16  C15  121.95  3.000
 50J  C17  C16  C15  118.52  3.000
 50J  H8   C19  N20  116.95  3.000
 50J  H8   C19  C18  125.72  3.000
 50J  N20  C19  C18  117.31  3.000
 50J  H9   C21  N20  122.45  3.000
 50J  H9   C21  C22  132.38  3.000
 50J  N20  C21  C22  105.17  3.000
 50J  H10  C22  N23  121.80  3.000
 50J  H10  C22  C21  126.94  3.000
 50J  N23  C22  C21  111.25  3.000
 50J  C24  N23  C22  104.84  3.000
 50J  C25  C24  N20  117.47  3.000
 50J  C25  C24  N23  130.52  3.000
 50J  N20  C24  N23  112.00  3.000
 50J  H11  N26  C25  114.35  3.000
 50J  H11  N26  C27  115.35  3.000
 50J  C25  N26  C27  130.17  3.000
 50J  C36  C27  C28  119.12  3.000
 50J  C28  C27  N26  124.98  3.000
 50J  C36  C27  N26  115.89  3.000
 50J  O31  C30  C29  125.58  3.000
 50J  C29  C30  C33  118.61  3.000
 50J  O31  C30  C33  115.82  3.000
 50J  H14  C32  H13  108.80  3.000
 50J  H14  C32  H12  108.73  3.000
 50J  H13  C32  H12  108.65  3.000
 50J  H14  C32  O31  106.58  3.000
 50J  H13  C32  O31  111.96  3.000
 50J  H12  C32  O31  112.02  3.000
 50J  C36  C33  O34  124.62  3.000
 50J  C36  C33  C30  119.79  3.000
 50J  O34  C33  C30  115.59  3.000
 50J  H17  C35  H16  108.80  3.000
 50J  H17  C35  H15  108.77  3.000
 50J  H16  C35  H15  108.83  3.000
 50J  H17  C35  O34  111.99  3.000
 50J  H16  C35  O34  111.86  3.000
 50J  H15  C35  O34  106.49  3.000
 50J  H18  N2   C3   119.75  3.000
 50J  H18  N2   C1   117.74  3.000
 50J  C3   N2   C1   122.10  3.000
 50J  C39  C5   C6   118.06  3.000
 50J  C39  C5   C3   118.65  3.000
 50J  C6   C5   C3   123.28  3.000
 50J  H19  C6   C5   121.27  3.000
 50J  H19  C6   C7   117.97  3.000
 50J  C5   C6   C7   120.74  3.000
 50J  H21  C17  C16  119.27  3.000
 50J  H21  C17  C12  119.52  3.000
 50J  C16  C17  C12  121.21  3.000
 50J  N37  C18  C19  122.94  3.000
 50J  N37  C18  C16  115.77  3.000
 50J  C19  C18  C16  121.28  3.000
 50J  C24  N20  C21  106.74  3.000
 50J  C24  N20  C19  121.66  3.000
 50J  C21  N20  C19  131.60  3.000
 50J  N37  C25  N26  123.35  3.000
 50J  N26  C25  C24  115.78  3.000
 50J  N37  C25  C24  120.87  3.000
 50J  H22  C28  C29  119.28  3.000
 50J  H22  C28  C27  121.10  3.000
 50J  C29  C28  C27  119.62  3.000
 50J  H23  C29  C28  117.65  3.000
 50J  H23  C29  C30  120.59  3.000
 50J  C28  C29  C30  121.76  3.000
 50J  C32  O31  C30  117.76  3.000
 50J  C35  O34  C33  118.37  3.000
 50J  H24  C36  C33  120.23  3.000
 50J  H24  C36  C27  118.67  3.000
 50J  C33  C36  C27  121.10  3.000
 50J  C25  N37  C18  119.73  3.000
 50J  H25  C38  C39  119.12  3.000
 50J  H25  C38  C8   121.24  3.000
 50J  C39  C38  C8   119.64  3.000
 50J  H26  C39  C38  118.49  3.000
 50J  H26  C39  C5   119.61  3.000
 50J  C38  C39  C5   121.90  3.000
 50J  H20  N9   C10  116.51  3.000
 50J  H20  N9   C8   114.26  3.000
 50J  C10  N9   C8   129.13  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
 50J  CONST_01  C39  C5   C6   C7      0.00   0.0  0
 50J  CONST_02  C39  C38  C8   C7      0.00   0.0  0
 50J  CONST_03  C5   C6   C7   C8      0.00   0.0  0
 50J  CONST_04  C5   C39  C38  C8      0.00   0.0  0
 50J  CONST_05  C15  C14  C13  C12     0.00   0.0  0
 50J  CONST_06  C15  C16  C17  C12     0.00   0.0  0
 50J  CONST_07  C18  C16  C17  C12   180.00   0.0  0
 50J  CONST_08  C16  C15  C14  C13     0.00   0.0  0
 50J  CONST_09  C16  C17  C12  C13     0.00   0.0  0
 50J  CONST_10  C17  C12  C13  C14     0.00   0.0  0
 50J  CONST_11  C17  C16  C15  C14     0.00   0.0  0
 50J  CONST_12  C18  C16  C15  C14   180.00   0.0  0
 50J  CONST_15  N20  C19  C18  C16   180.00   0.0  0
 50J  CONST_16  C25  N37  C18  C16   180.00   0.0  0
 50J  CONST_18  C25  N37  C18  C19     0.00   0.0  0
 50J  CONST_19  C22  C21  N20  C19   180.00   0.0  0
 50J  CONST_20  C25  C24  N20  C19     0.00   0.0  0
 50J  CONST_21  N23  C24  N20  C19   180.00   0.0  0
 50J  CONST_22  C18  C19  N20  C21   180.00   0.0  0
 50J  CONST_23  C25  C24  N20  C21   180.00   0.0  0
 50J  CONST_24  N23  C24  N20  C21     0.00   0.0  0
 50J  CONST_25  C24  N23  C22  C21     0.00   0.0  0
 50J  CONST_26  C24  N20  C21  C22     0.00   0.0  0
 50J  CONST_27  N20  C24  N23  C22     0.00   0.0  0
 50J  CONST_28  C25  C24  N23  C22   180.00   0.0  0
 50J  CONST_29  N37  C25  C24  N23   180.00   0.0  0
 50J  CONST_30  N20  C21  C22  N23     0.00   0.0  0
 50J  CONST_31  C18  C19  N20  C24     0.00   0.0  0
 50J  CONST_32  C18  N37  C25  C24     0.00   0.0  0
 50J  CONST_33  C30  C33  C36  C27     0.00   0.0  0
 50J  CONST_34  C30  C29  C28  C27     0.00   0.0  0
 50J  CONST_35  C28  C27  C36  C33     0.00   0.0  0
 50J  CONST_36  C28  C29  C30  C33     0.00   0.0  0
 50J  CONST_37  C38  C8   C7   C6      0.00   0.0  0
 50J  CONST_38  C38  C39  C5   C6      0.00   0.0  0
 50J  CONST_40  N37  C18  C19  N20     0.00   0.0  0
 50J  CONST_41  N37  C25  C24  N20     0.00   0.0  0
 50J  CONST_42  C36  C33  C30  C29     0.00   0.0  0
 50J  CONST_43  C36  C27  C28  C29     0.00   0.0  0
 50J  CONST_44  C7   C6   C5   C3    180.00   0.0  0
 50J  CONST_45  C38  C39  C5   C3    180.00   0.0  0
 50J  CONST_46  C14  C13  C12  C10   180.00   0.0  0
 50J  CONST_47  C16  C17  C12  C10   180.00   0.0  0
 50J  CONST_48  N26  C25  C24  N23     0.00   0.0  0
 50J  CONST_49  C18  N37  C25  N26   180.00   0.0  0
 50J  CONST_50  N20  C24  C25  N26   180.00   0.0  0
 50J  CONST_51  C33  C36  C27  N26   180.00   0.0  0
 50J  CONST_52  C29  C28  C27  N26   180.00   0.0  0
 50J  CONST_53  O34  C33  C36  C27   180.00   0.0  0
 50J  CONST_54  N9   C8   C7   C6    180.00   0.0  0
 50J  CONST_55  C39  C38  C8   N9    180.00   0.0  0
 50J  CONST_56  O31  C30  C29  C28   180.00   0.0  0
 50J  CONST_57  O34  C33  C30  C29   180.00   0.0  0
 50J  CONST_58  C36  C33  C30  O31   180.00   0.0  0
 50J  CONST_59  H25  C38  C8   C7    180.00   0.0  0
 50J  CONST_60  H19  C6   C7   C8    180.00   0.0  0
 50J  CONST_61  H26  C39  C38  C8    180.00   0.0  0
 50J  CONST_62  H6   C14  C13  C12   180.00   0.0  0
 50J  CONST_63  H7   C15  C14  C13   180.00   0.0  0
 50J  CONST_64  H21  C17  C12  C13   180.00   0.0  0
 50J  CONST_65  H5   C13  C14  C15   180.00   0.0  0
 50J  CONST_66  H8   C19  C18  C16     0.00   0.0  0
 50J  CONST_67  H9   C21  N20  C19     0.00   0.0  0
 50J  CONST_68  H10  C22  N23  C24   180.00   0.0  0
 50J  CONST_69  H23  C29  C28  C27   180.00   0.0  0
 50J  CONST_70  H24  C36  C33  C30   180.00   0.0  0
 50J  CONST_71  H22  C28  C29  C30   180.00   0.0  0
 50J  CONST_72  H4   C7   C6   C5    180.00   0.0  0
 50J  CONST_73  C12  C10  N9   C8    180.00   0.0  0
 50J  CONST_74  C10  N9   C8   C7    180.00   0.0  0
 50J  CONST_75  C38  C8   N9   C10     0.00   0.0  0
 50J  CONST_76  H20  N9   C8   C7      0.00   0.0  0
 50J  CONST_77  C5   C3   N2   C1    180.00   0.0  0
 50J  CONST_78  O11  C10  N9   C8      0.00   0.0  0
 50J  CONST_79  H18  N2   C3   C5      0.00   0.0  0
 50J  CONST_80  O4   C3   N2   C1      0.00   0.0  0
 50J  Var_01    C27  N26  C25  C24  -178.31  30.0  2
 50J  Var_02    C36  C27  N26  C25   167.85  30.0  2
 50J  Var_03    C6   C5   C3   O4   -155.53  30.0  2
 50J  Var_04    O11  C10  C12  C13   152.67  30.0  2
 50J  Var_05    C33  C30  O31  C32  -179.43  30.0  2
 50J  Var_06    C36  C33  O34  C35    -1.12  30.0  2
 50J  Var_07    H12  C32  O31  C30   -62.01  30.0  3
 50J  Var_08    H15  C35  O34  C33  -178.22  30.0  3
 50J  Var_09    H1   C1   N2   C3    -61.74  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
 50J  plan-1  C3   0.020
 50J  plan-1  C7   0.020
 50J  plan-1  C8   0.020
 50J  plan-1  C5   0.020
 50J  plan-1  C6   0.020
 50J  plan-1  C38  0.020
 50J  plan-1  C39  0.020
 50J  plan-1  H4   0.020
 50J  plan-1  H19  0.020
 50J  plan-1  H25  0.020
 50J  plan-1  H26  0.020
 50J  plan-1  N9   0.020
 50J  plan-2  C10  0.020
 50J  plan-2  C12  0.020
 50J  plan-2  C13  0.020
 50J  plan-2  C14  0.020
 50J  plan-2  C15  0.020
 50J  plan-2  C16  0.020
 50J  plan-2  C17  0.020
 50J  plan-2  C18  0.020
 50J  plan-2  H5   0.020
 50J  plan-2  H6   0.020
 50J  plan-2  H7   0.020
 50J  plan-2  H21  0.020
 50J  plan-3  N26  0.020
 50J  plan-3  C27  0.020
 50J  plan-3  C30  0.020
 50J  plan-3  C33  0.020
 50J  plan-3  C28  0.020
 50J  plan-3  C29  0.020
 50J  plan-3  O31  0.020
 50J  plan-3  O34  0.020
 50J  plan-3  C36  0.020
 50J  plan-3  H22  0.020
 50J  plan-3  H23  0.020
 50J  plan-3  H24  0.020
 50J  plan-4  C16  0.020
 50J  plan-4  C19  0.020
 50J  plan-4  C21  0.020
 50J  plan-4  C22  0.020
 50J  plan-4  N23  0.020
 50J  plan-4  C24  0.020
 50J  plan-4  N26  0.020
 50J  plan-4  C18  0.020
 50J  plan-4  N20  0.020
 50J  plan-4  C25  0.020
 50J  plan-4  N37  0.020
 50J  plan-4  H8   0.020
 50J  plan-4  H9   0.020
 50J  plan-4  H10  0.020
 50J  plan-5  C1   0.020
 50J  plan-5  C3   0.020
 50J  plan-5  O4   0.020
 50J  plan-5  N2   0.020
 50J  plan-5  C5   0.020
 50J  plan-5  H18  0.020
 50J  plan-6  C8   0.020
 50J  plan-6  C10  0.020
 50J  plan-6  C12  0.020
 50J  plan-6  O11  0.020
 50J  plan-6  H20  0.020
 50J  plan-6  N9   0.020

