# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun 21 02:27:25 2020
#   Inital geometry file: a 218 line input string
#   Ligand name: 2-[({[6-(3-amino-5-{[(1R)-1-methylpropyl]carbamoyl}phenyl)-3-[(1-methylethyl)amino]-2-oxopyrazin-1(2H)-yl]acetyl}amino)methyl]-5-carbamimidoyl-N-pyridin-4-ylbenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@@H](C)NC(=O)c1cc(N)cc(c1)C2=CN=C(NC(C)C)C(=O)N2CC(=O)NCc3ccc(cc3C(=O)Nc4ccncc4)C(N)=N
#
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
 PY3  PY3  2-[({[6-(3-amino-5-{[(1R)-1-methylpropyl]carbamoyl}phenyl)-3-[(1-methylethyl)amino]-2-oxopyrazin-1(2H)-yl]acetyl}amino)methyl]-5-carbamimidoyl-N-pyridin-4-ylbenzamide  ligand  88  48  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_PY3
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
 PY3  C3    C  CR6   0   0.484  32.7361   5.2304  11.5596
 PY3  C4    C  CR16  0  -0.396  33.5910   5.2466  12.6611
 PY3  C5    C  CR16  0  -0.082  34.7469   4.4914  12.6229
 PY3  C1    C  CR16  0  -0.066  34.2962   3.7502  10.5350
 PY3  C2    C  CR16  0  -0.354  33.1112   4.4654  10.4594
 PY3  N6    N  N     0  -0.412  35.1056   3.7397  11.5865
 PY3  N7    N  NH1   0  -0.721  31.5659   5.9782  11.6285
 PY3  C8    C  C     0   0.472  30.4048   5.7598  10.9602
 PY3  C9    C  CR6   0  -0.068  29.2827   6.6595  11.3871
 PY3  O10   O  O     0  -0.434  30.2374   4.8906  10.1294
 PY3  C11   C  CR6   0   0.123  28.6637   7.5298  10.4861
 PY3  C12   C  CR16  0  -0.286  27.5573   8.2488  10.9199
 PY3  C13   C  CR16  0  -0.275  27.0605   8.1042  12.2057
 PY3  C14   C  CR6   0   0.013  27.6814   7.2454  13.1046
 PY3  C15   C  CR16  0  -0.285  28.8018   6.5323  12.6837
 PY3  C16   C  C     0   0.332  27.1346   7.0778  14.4809
 PY3  N17   N  N     0  -0.637  25.8911   7.1009  14.7710
 PY3  N18   N  NH2   0  -0.804  28.0694   6.8413  15.4443
 PY3  C19   C  CH2   0  -0.418  29.2150   7.7818   9.1051
 PY3  N20   N  NH1   0  -0.627  30.3894   8.6241   9.1666
 PY3  C21   C  C     0   0.579  31.6267   8.2370   8.8175
 PY3  C22   C  CH2   0  -0.472  32.6566   9.3563   8.9249
 PY3  N23   N  NR6   0  -0.523  33.9998   8.8506   8.7636
 PY3  O24   O  O     0  -0.469  31.9187   7.1251   8.4207
 PY3  C25   C  CR6   0   0.512  34.5242   8.2121   9.8452
 PY3  C26   C  CR6   0   0.387  35.9183   7.7463   9.6766
 PY3  N27   N  N     0  -0.439  36.6084   7.9489   8.5949
 PY3  C28   C  CR16  0  -0.202  35.9985   8.5830   7.5577
 PY3  C29   C  CR6   0   0.280  34.7214   9.0214   7.5864
 PY3  C30   C  CR6   0   0.025  34.0839   9.6525   6.4134
 PY3  N31   N  NH1   0  -0.651  36.4388   7.1286  10.7441
 PY3  C32   C  CH1   0  -0.074  37.8015   6.6337  10.8020
 PY3  C33   C  CH3   0  -0.681  38.1930   6.4417  12.2588
 PY3  C34   C  CH3   0  -0.660  37.9815   5.3454  10.0049
 PY3  C35   C  CR16  0  -0.354  34.5794  10.8582   5.9345
 PY3  C36   C  CR6   0   0.348  34.0058  11.4807   4.8185
 PY3  C37   C  CR16  0  -0.368  32.8922  10.8794   4.2222
 PY3  C38   C  CR6   0  -0.003  32.4019   9.6715   4.7012
 PY3  C39   C  CR16  0  -0.351  33.0072   9.0381   5.7781
 PY3  N40   N  NH2   0  -0.863  34.4854  12.6852   4.3636
 PY3  C41   C  C     0   0.512  31.2207   8.9991   4.0728
 PY3  N42   N  NH1   0  -0.625  30.2227   9.8239   3.7191
 PY3  C43   C  CH1   0  -0.099  28.9473   9.3925   3.1731
 PY3  C44   C  CH2   0  -0.404  27.8497   9.4427   4.2375
 PY3  C45   C  CH3   0  -0.668  28.1470   8.6152   5.4794
 PY3  O46   O  O     0  -0.491  31.1923   7.7844   3.9279
 PY3  C47   C  CH3   0  -0.652  28.5952  10.2425   1.9597
 PY3  O48   O  OC    0  -0.478  33.9074   8.0690  10.8928
 PY3  H4    H  HCR6  0   0.279  33.3547   5.8316  13.5409
 PY3  H5    H  HCR6  0   0.265  35.4128   4.4910  13.4790
 PY3  H1    H  HCR6  0   0.262  34.6018   3.1505   9.6846
 PY3  H2    H  HCR6  0   0.284  32.5217   4.4312   9.5588
 PY3  HN7   H  HNH1  0   0.421  31.5637   6.7245  12.3076
 PY3  H12   H  HCR6  0   0.267  27.0775   8.9428  10.2408
 PY3  H13   H  HCR6  0   0.270  26.1986   8.6844  12.5099
 PY3  H15   H  HCR6  0   0.275  29.2805   5.8375  13.3635
 PY3  H17   H  H     0   0.335  25.3247   7.1792  13.9346
 PY3  H181  H  HNH2  0   0.386  27.7337   6.8458  16.3948
 PY3  H182  H  HNH2  0   0.394  28.9837   7.2469  15.3318
 PY3  H191  H  HCH2  0   0.283  29.4816   6.8559   8.6015
 PY3  H192  H  HCH2  0   0.279  28.4531   8.2747   8.4990
 PY3  H20   H  HNH1  0   0.408  30.2550   9.5698   9.4903
 PY3  H221  H  HCH2  0   0.323  32.4569  10.1078   8.1633
 PY3  H222  H  HCH2  0   0.308  32.5709   9.8545   9.8912
 PY3  H28   H  HCR6  0   0.259  36.5833   8.7048   6.6554
 PY3  H31   H  HNH1  0   0.399  35.8149   6.9475  11.5150
 PY3  H32   H  HCH1  0   0.234  38.4425   7.4043  10.3643
 PY3  H331  H  HCH3  0   0.242  39.2322   6.1224  12.3301
 PY3  H332  H  HCH3  0   0.240  38.0831   7.3634  12.8309
 PY3  H333  H  HCH3  0   0.225  37.5800   5.6702  12.7301
 PY3  H341  H  HCH3  0   0.222  39.0305   5.0451  10.0093
 PY3  H342  H  HCH3  0   0.229  37.3925   4.5385  10.4422
 PY3  H343  H  HCH3  0   0.233  37.6743   5.4764   8.9680
 PY3  H35   H  HCR6  0   0.262  35.4158  11.3292   6.4378
 PY3  H37   H  HCR6  0   0.263  32.4335  11.3568   3.3635
 PY3  H39   H  HCR6  0   0.259  32.6391   8.0821   6.1238
 PY3  H401  H  HNH2  0   0.384  34.2595  12.9207   3.4108
 PY3  H402  H  HNH2  0   0.383  35.4452  12.8930   4.5868
 PY3  H42   H  HNH1  0   0.398  30.2964  10.7947   3.9835
 PY3  H43   H  HCH1  0   0.245  29.0763   8.3573   2.8539
 PY3  H441  H  HCH2  0   0.216  27.6728  10.4854   4.5215
 PY3  H442  H  HCH2  0   0.227  26.9217   9.0933   3.7771
 PY3  H451  H  HCH3  0   0.232  27.3047   8.6446   6.1716
 PY3  H452  H  HCH3  0   0.222  28.3360   7.5706   5.2292
 PY3  H453  H  HCH3  0   0.218  29.0210   8.9910   6.0138
 PY3  H471  H  HCH3  0   0.234  27.6527   9.9126   1.5220
 PY3  H472  H  HCH3  0   0.222  28.4825  11.2938   2.2338
 PY3  H473  H  HCH3  0   0.239  29.3676  10.1722   1.1941

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
 PY3  C3   C4    aromatic  1.394  0.020  1.394
 PY3  C3   C2    aromatic  1.391  0.020  1.391
 PY3  C3   N7    single    1.390  0.020  1.390
 PY3  C4   C5    aromatic  1.381  0.020  1.381
 PY3  C4   H4    single    0.930  0.020  1.080
 PY3  C5   N6    aromatic  1.330  0.020  1.330
 PY3  C5   H5    single    0.930  0.020  1.080
 PY3  C1   C2    aromatic  1.386  0.020  1.386
 PY3  C1   N6    aromatic  1.327  0.020  1.327
 PY3  C1   H1    single    0.930  0.020  1.080
 PY3  C2   H2    single    0.930  0.020  1.080
 PY3  N7   C8    single    1.357  0.020  1.357
 PY3  N7   HN7   single    0.860  0.020  1.020
 PY3  C8   C9    single    1.500  0.020  1.500
 PY3  C8   O10   double    1.214  0.020  1.214
 PY3  C9   C11   aromatic  1.397  0.020  1.397
 PY3  C9   C15   aromatic  1.389  0.020  1.389
 PY3  C11  C12   aromatic  1.389  0.020  1.389
 PY3  C11  C19   single    1.508  0.020  1.508
 PY3  C12  C13   aromatic  1.386  0.020  1.386
 PY3  C12  H12   single    0.930  0.020  1.080
 PY3  C13  C14   aromatic  1.390  0.020  1.390
 PY3  C13  H13   single    0.930  0.020  1.080
 PY3  C14  C15   aromatic  1.393  0.020  1.393
 PY3  C14  C16   single    1.490  0.020  1.490
 PY3  C15  H15   single    0.930  0.020  1.080
 PY3  C16  N17   double    1.277  0.020  1.277
 PY3  C16  N18   single    1.363  0.020  1.363
 PY3  N17  H17   single    0.890  0.020  1.040
 PY3  N18  H181  single    0.890  0.020  1.040
 PY3  N18  H182  single    0.890  0.020  1.040
 PY3  C19  N20   single    1.447  0.020  1.447
 PY3  C19  H191  single    0.970  0.020  1.090
 PY3  C19  H192  single    0.970  0.020  1.090
 PY3  N20  C21   single    1.343  0.020  1.343
 PY3  N20  H20   single    0.860  0.020  1.020
 PY3  C21  C22   single    1.525  0.020  1.525
 PY3  C21  O24   double    1.216  0.020  1.216
 PY3  C22  N23   single    1.444  0.020  1.444
 PY3  C22  H221  single    0.970  0.020  1.090
 PY3  C22  H222  single    0.970  0.020  1.090
 PY3  N23  C25   aromatic  1.361  0.020  1.361
 PY3  N23  C29   aromatic  1.391  0.020  1.391
 PY3  C25  C26   aromatic  1.479  0.020  1.479
 PY3  C25  O48   double    1.224  0.020  1.224
 PY3  C26  N27   aromatic  1.299  0.020  1.299
 PY3  C26  N31   single    1.339  0.020  1.339
 PY3  N27  C28   aromatic  1.360  0.020  1.360
 PY3  C28  C29   aromatic  1.351  0.020  1.351
 PY3  C28  H28   single    0.930  0.020  1.080
 PY3  C29  C30   single    1.477  0.020  1.477
 PY3  C30  C35   aromatic  1.389  0.020  1.389
 PY3  C30  C39   aromatic  1.393  0.020  1.393
 PY3  N31  C32   single    1.451  0.020  1.451
 PY3  N31  H31   single    0.860  0.020  1.020
 PY3  C32  C33   single    1.521  0.020  1.521
 PY3  C32  C34   single    1.526  0.020  1.526
 PY3  C32  H32   single    0.970  0.020  1.090
 PY3  C33  H331  single    0.970  0.020  1.090
 PY3  C33  H332  single    0.970  0.020  1.090
 PY3  C33  H333  single    0.970  0.020  1.090
 PY3  C34  H341  single    0.970  0.020  1.090
 PY3  C34  H342  single    0.970  0.020  1.090
 PY3  C34  H343  single    0.970  0.020  1.090
 PY3  C35  C36   aromatic  1.401  0.020  1.401
 PY3  C35  H35   single    0.930  0.020  1.080
 PY3  C36  C37   aromatic  1.399  0.020  1.399
 PY3  C36  N40   single    1.374  0.020  1.374
 PY3  C37  C38   aromatic  1.389  0.020  1.389
 PY3  C37  H37   single    0.930  0.020  1.080
 PY3  C38  C39   aromatic  1.388  0.020  1.388
 PY3  C38  C41   single    1.497  0.020  1.497
 PY3  C39  H39   single    0.930  0.020  1.080
 PY3  N40  H401  single    0.890  0.020  1.040
 PY3  N40  H402  single    0.890  0.020  1.040
 PY3  C41  N42   single    1.342  0.020  1.342
 PY3  C41  O46   double    1.224  0.020  1.224
 PY3  N42  C43   single    1.453  0.020  1.453
 PY3  N42  H42   single    0.860  0.020  1.020
 PY3  C43  C44   single    1.530  0.020  1.530
 PY3  C43  C47   single    1.523  0.020  1.523
 PY3  C43  H43   single    0.970  0.020  1.090
 PY3  C44  C45   single    1.522  0.020  1.522
 PY3  C44  H441  single    0.970  0.020  1.090
 PY3  C44  H442  single    0.970  0.020  1.090
 PY3  C45  H451  single    0.970  0.020  1.090
 PY3  C45  H452  single    0.970  0.020  1.090
 PY3  C45  H453  single    0.970  0.020  1.090
 PY3  C47  H471  single    0.970  0.020  1.090
 PY3  C47  H472  single    0.970  0.020  1.090
 PY3  C47  H473  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
 PY3  N7    C3   C2    124.17  3.000
 PY3  N7    C3   C4    118.07  3.000
 PY3  C2    C3   C4    117.76  3.000
 PY3  H4    C4   C5    120.04  3.000
 PY3  H4    C4   C3    120.96  3.000
 PY3  C5    C4   C3    119.00  3.000
 PY3  H5    C5   N6    116.71  3.000
 PY3  H5    C5   C4    119.48  3.000
 PY3  N6    C5   C4    123.81  3.000
 PY3  H1    C1   N6    116.43  3.000
 PY3  H1    C1   C2    118.91  3.000
 PY3  N6    C1   C2    124.66  3.000
 PY3  H2    C2   C1    119.81  3.000
 PY3  H2    C2   C3    122.08  3.000
 PY3  C1    C2   C3    118.10  3.000
 PY3  C1    N6   C5    116.65  3.000
 PY3  HN7   N7   C8    116.65  3.000
 PY3  HN7   N7   C3    115.66  3.000
 PY3  C8    N7   C3    127.51  3.000
 PY3  O10   C8   C9    121.40  3.000
 PY3  O10   C8   N7    124.76  3.000
 PY3  C9    C8   N7    113.77  3.000
 PY3  C15   C9   C11   120.37  3.000
 PY3  C15   C9   C8    118.02  3.000
 PY3  C11   C9   C8    121.43  3.000
 PY3  C19   C11  C12   119.38  3.000
 PY3  C19   C11  C9    122.18  3.000
 PY3  C12   C11  C9    118.29  3.000
 PY3  H12   C12  C13   119.33  3.000
 PY3  H12   C12  C11   119.25  3.000
 PY3  C13   C12  C11   121.41  3.000
 PY3  H13   C13  C14   120.35  3.000
 PY3  H13   C13  C12   119.34  3.000
 PY3  C14   C13  C12   120.30  3.000
 PY3  C16   C14  C15   121.09  3.000
 PY3  C16   C14  C13   120.19  3.000
 PY3  C15   C14  C13   118.70  3.000
 PY3  H15   C15  C14   119.61  3.000
 PY3  H15   C15  C9    119.44  3.000
 PY3  C14   C15  C9    120.91  3.000
 PY3  N18   C16  N17   120.69  3.000
 PY3  N18   C16  C14   114.87  3.000
 PY3  N17   C16  C14   124.40  3.000
 PY3  H17   N17  C16   110.99  3.000
 PY3  H182  N18  H181  113.95  3.000
 PY3  H182  N18  C16   118.30  3.000
 PY3  H181  N18  C16   115.93  3.000
 PY3  H192  C19  H191  107.38  3.000
 PY3  H192  C19  N20   109.12  3.000
 PY3  H191  C19  N20   108.45  3.000
 PY3  H192  C19  C11   109.20  3.000
 PY3  H191  C19  C11   111.81  3.000
 PY3  N20   C19  C11   110.80  3.000
 PY3  H20   N20  C21   118.46  3.000
 PY3  H20   N20  C19   116.84  3.000
 PY3  C21   N20  C19   124.70  3.000
 PY3  O24   C21  C22   122.14  3.000
 PY3  O24   C21  N20   124.73  3.000
 PY3  C22   C21  N20   113.11  3.000
 PY3  H222  C22  H221  106.87  3.000
 PY3  H222  C22  N23   109.39  3.000
 PY3  H221  C22  N23   109.52  3.000
 PY3  H222  C22  C21   110.16  3.000
 PY3  H221  C22  C21   109.49  3.000
 PY3  N23   C22  C21   111.30  3.000
 PY3  C29   N23  C25   122.01  3.000
 PY3  C29   N23  C22   122.27  3.000
 PY3  C25   N23  C22   115.71  3.000
 PY3  O48   C25  C26   122.38  3.000
 PY3  O48   C25  N23   122.73  3.000
 PY3  C26   C25  N23   114.85  3.000
 PY3  N31   C26  N27   121.97  3.000
 PY3  N31   C26  C25   114.88  3.000
 PY3  N27   C26  C25   123.12  3.000
 PY3  C28   N27  C26   118.00  3.000
 PY3  H28   C28  C29   119.49  3.000
 PY3  H28   C28  N27   116.49  3.000
 PY3  C29   C28  N27   124.00  3.000
 PY3  C30   C29  C28   122.01  3.000
 PY3  C30   C29  N23   120.04  3.000
 PY3  C28   C29  N23   117.95  3.000
 PY3  C39   C30  C35   120.10  3.000
 PY3  C39   C30  C29   120.49  3.000
 PY3  C35   C30  C29   119.40  3.000
 PY3  H31   N31  C32   119.31  3.000
 PY3  H31   N31  C26   116.88  3.000
 PY3  C32   N31  C26   123.66  3.000
 PY3  H32   C32  C34   108.46  3.000
 PY3  H32   C32  C33   108.75  3.000
 PY3  C34   C32  C33   111.32  3.000
 PY3  H32   C32  N31   107.10  3.000
 PY3  C34   C32  N31   112.21  3.000
 PY3  C33   C32  N31   108.85  3.000
 PY3  H333  C33  H332  108.30  3.000
 PY3  H333  C33  H331  107.46  3.000
 PY3  H332  C33  H331  108.03  3.000
 PY3  H333  C33  C32   110.98  3.000
 PY3  H332  C33  C32   111.72  3.000
 PY3  H331  C33  C32   110.20  3.000
 PY3  H343  C34  H342  108.57  3.000
 PY3  H343  C34  H341  107.94  3.000
 PY3  H342  C34  H341  108.30  3.000
 PY3  H343  C34  C32   111.26  3.000
 PY3  H342  C34  C32   110.58  3.000
 PY3  H341  C34  C32   110.10  3.000
 PY3  H35   C35  C36   119.53  3.000
 PY3  H35   C35  C30   119.51  3.000
 PY3  C36   C35  C30   120.96  3.000
 PY3  N40   C36  C37   120.90  3.000
 PY3  N40   C36  C35   120.69  3.000
 PY3  C37   C36  C35   118.33  3.000
 PY3  H37   C37  C38   120.45  3.000
 PY3  H37   C37  C36   119.01  3.000
 PY3  C38   C37  C36   120.52  3.000
 PY3  C41   C38  C39   117.69  3.000
 PY3  C41   C38  C37   121.62  3.000
 PY3  C39   C38  C37   120.69  3.000
 PY3  H39   C39  C38   120.20  3.000
 PY3  H39   C39  C30   120.49  3.000
 PY3  C38   C39  C30   119.31  3.000
 PY3  H402  N40  H401  112.04  3.000
 PY3  H402  N40  C36   116.12  3.000
 PY3  H401  N40  C36   116.10  3.000
 PY3  O46   C41  N42   124.16  3.000
 PY3  O46   C41  C38   120.91  3.000
 PY3  N42   C41  C38   114.91  3.000
 PY3  H42   N42  C43   116.64  3.000
 PY3  H42   N42  C41   117.90  3.000
 PY3  C43   N42  C41   124.70  3.000
 PY3  H43   C43  C47   108.90  3.000
 PY3  H43   C43  C44   108.63  3.000
 PY3  C47   C43  C44   111.72  3.000
 PY3  H43   C43  N42   106.74  3.000
 PY3  C47   C43  N42   109.67  3.000
 PY3  C44   C43  N42   111.02  3.000
 PY3  H442  C44  H441  106.05  3.000
 PY3  H442  C44  C45   109.62  3.000
 PY3  H441  C44  C45   109.73  3.000
 PY3  H442  C44  C43   107.79  3.000
 PY3  H441  C44  C43   109.13  3.000
 PY3  C45   C44  C43   114.19  3.000
 PY3  H453  C45  H452  107.67  3.000
 PY3  H453  C45  H451  107.37  3.000
 PY3  H452  C45  H451  107.77  3.000
 PY3  H453  C45  C44   111.65  3.000
 PY3  H452  C45  C44   111.56  3.000
 PY3  H451  C45  C44   110.64  3.000
 PY3  H473  C47  H472  108.15  3.000
 PY3  H473  C47  H471  108.13  3.000
 PY3  H472  C47  H471  107.62  3.000
 PY3  H473  C47  C43   111.09  3.000
 PY3  H472  C47  C43   111.18  3.000
 PY3  H471  C47  C43   110.54  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
 PY3  CONST_01  N6    C5   C4   C3      0.00   0.0  0
 PY3  CONST_02  N6    C1   C2   C3      0.00   0.0  0
 PY3  CONST_03  C1    C2   C3   C4      0.00   0.0  0
 PY3  CONST_04  C1    N6   C5   C4      0.00   0.0  0
 PY3  CONST_05  C2    C3   C4   C5      0.00   0.0  0
 PY3  CONST_06  C2    C1   N6   C5      0.00   0.0  0
 PY3  CONST_07  C13   C12  C11  C9      0.00   0.0  0
 PY3  CONST_08  C13   C14  C15  C9      0.00   0.0  0
 PY3  CONST_09  C14   C15  C9   C11     0.00   0.0  0
 PY3  CONST_10  C14   C13  C12  C11     0.00   0.0  0
 PY3  CONST_11  C15   C9   C11  C12     0.00   0.0  0
 PY3  CONST_12  C15   C14  C13  C12     0.00   0.0  0
 PY3  CONST_13  N27   C26  C25  N23     0.00   0.0  0
 PY3  CONST_14  N27   C28  C29  N23     0.00   0.0  0
 PY3  CONST_17  C28   C29  N23  C25     0.00   0.0  0
 PY3  CONST_18  C30   C29  N23  C25   180.00   0.0  0
 PY3  CONST_19  C28   N27  C26  C25     0.00   0.0  0
 PY3  CONST_20  C29   N23  C25  C26     0.00   0.0  0
 PY3  CONST_21  C29   C28  N27  C26     0.00   0.0  0
 PY3  CONST_22  C30   C29  C28  N27   180.00   0.0  0
 PY3  CONST_25  C36   C35  C30  C29   180.00   0.0  0
 PY3  CONST_26  C38   C39  C30  C29   180.00   0.0  0
 PY3  CONST_27  C37   C36  C35  C30     0.00   0.0  0
 PY3  CONST_28  C37   C38  C39  C30     0.00   0.0  0
 PY3  CONST_29  C38   C39  C30  C35     0.00   0.0  0
 PY3  CONST_30  C38   C37  C36  C35     0.00   0.0  0
 PY3  CONST_31  C39   C30  C35  C36     0.00   0.0  0
 PY3  CONST_32  C39   C38  C37  C36     0.00   0.0  0
 PY3  CONST_33  N7    C3   C4   C5    180.00   0.0  0
 PY3  CONST_34  N7    C3   C2   C1    180.00   0.0  0
 PY3  CONST_35  C12   C11  C9   C8    180.00   0.0  0
 PY3  CONST_36  C14   C15  C9   C8    180.00   0.0  0
 PY3  CONST_37  C16   C14  C15  C9    180.00   0.0  0
 PY3  CONST_38  C16   C14  C13  C12   180.00   0.0  0
 PY3  CONST_39  C19   C11  C12  C13   180.00   0.0  0
 PY3  CONST_40  C19   C11  C9   C15   180.00   0.0  0
 PY3  CONST_41  C26   C25  N23  C22   180.00   0.0  0
 PY3  CONST_42  C28   C29  N23  C22   180.00   0.0  0
 PY3  CONST_43  C30   C29  N23  C22     0.00   0.0  0
 PY3  CONST_44  N31   C26  C25  N23   180.00   0.0  0
 PY3  CONST_45  O48   C25  C26  N27   180.00   0.0  0
 PY3  CONST_46  N31   C26  N27  C28   180.00   0.0  0
 PY3  CONST_47  O48   C25  N23  C29   180.00   0.0  0
 PY3  CONST_48  N40   C36  C35  C30   180.00   0.0  0
 PY3  CONST_49  C41   C38  C39  C30   180.00   0.0  0
 PY3  CONST_50  C41   C38  C37  C36   180.00   0.0  0
 PY3  CONST_51  N40   C36  C37  C38   180.00   0.0  0
 PY3  CONST_52  H5    C5   C4   C3    180.00   0.0  0
 PY3  CONST_53  H1    C1   C2   C3    180.00   0.0  0
 PY3  CONST_54  H2    C2   C3   C4    180.00   0.0  0
 PY3  CONST_55  H4    C4   C3   C2    180.00   0.0  0
 PY3  CONST_56  H12   C12  C11  C9    180.00   0.0  0
 PY3  CONST_57  H15   C15  C9   C11   180.00   0.0  0
 PY3  CONST_58  H13   C13  C12  C11   180.00   0.0  0
 PY3  CONST_59  H28   C28  C29  N23   180.00   0.0  0
 PY3  CONST_60  H35   C35  C30  C29     0.00   0.0  0
 PY3  CONST_61  H39   C39  C30  C29     0.00   0.0  0
 PY3  CONST_62  H37   C37  C36  C35   180.00   0.0  0
 PY3  CONST_63  C9    C8   N7   C3    180.00   0.0  0
 PY3  CONST_64  O48   C25  N23  C22     0.00   0.0  0
 PY3  CONST_67  C32   N31  C26  C25   180.00   0.0  0
 PY3  CONST_68  C32   N31  C26  N27     0.00   0.0  0
 PY3  CONST_70  H31   N31  C26  C25     0.00   0.0  0
 PY3  CONST_73  O10   C8   N7   C3      0.00   0.0  0
 PY3  CONST_74  C43   N42  C41  C38   180.00   0.0  0
 PY3  CONST_75  H42   N42  C41  C38     0.00   0.0  0
 PY3  CONST_76  H17   N17  C16  C14     0.00   0.0  0
 PY3  CONST_77  H181  N18  C16  C14   180.00   0.0  0
 PY3  CONST_79  C22   C21  N20  C19   180.00   0.0  0
 PY3  CONST_80  O24   C21  N20  C19     0.00   0.0  0
 PY3  CONST_81  O46   C41  N42  C43     0.00   0.0  0
 PY3  CONST_82  H20   N20  C21  C22     0.00   0.0  0
 PY3  Var_01    C11   C9   C8   N7    119.62  30.0  2
 PY3  Var_02    N20   C19  C11  C9    -74.34  30.0  2
 PY3  Var_03    N17   C16  C14  C13    35.11  30.0  2
 PY3  Var_04    C25   N23  C22  C21   -77.22  30.0  2
 PY3  Var_05    N42   C41  C38  C37   -40.90  30.0  2
 PY3  Var_06    C21   N20  C19  C11   114.98  30.0  3
 PY3  Var_07    N23   C22  C21  N20   170.23  30.0  3
 PY3  Var_08    C33   C32  N31  C26   160.66  30.0  3
 PY3  Var_09    H331  C33  C32  N31  -176.89  30.0  3
 PY3  Var_10    H341  C34  C32  N31   175.76  30.0  3
 PY3  Var_11    H451  C45  C44  C43  -176.64  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
 PY3  chir_01  C43  N42  C44  C47  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
 PY3  plan-1   C3    0.020
 PY3  plan-1   C4    0.020
 PY3  plan-1   C5    0.020
 PY3  plan-1   C1    0.020
 PY3  plan-1   C2    0.020
 PY3  plan-1   N6    0.020
 PY3  plan-1   N7    0.020
 PY3  plan-1   H4    0.020
 PY3  plan-1   H5    0.020
 PY3  plan-1   H1    0.020
 PY3  plan-1   H2    0.020
 PY3  plan-2   C26   0.020
 PY3  plan-2   N31   0.020
 PY3  plan-2   C32   0.020
 PY3  plan-2   H31   0.020
 PY3  plan-3   C36   0.020
 PY3  plan-3   N40   0.020
 PY3  plan-3   H401  0.020
 PY3  plan-3   H402  0.020
 PY3  plan-4   C14   0.020
 PY3  plan-4   C16   0.020
 PY3  plan-4   N17   0.020
 PY3  plan-4   N18   0.020
 PY3  plan-4   H17   0.020
 PY3  plan-4   H181  0.020
 PY3  plan-4   H182  0.020
 PY3  plan-5   C8    0.020
 PY3  plan-5   C9    0.020
 PY3  plan-5   C11   0.020
 PY3  plan-5   C12   0.020
 PY3  plan-5   C13   0.020
 PY3  plan-5   C14   0.020
 PY3  plan-5   C15   0.020
 PY3  plan-5   C16   0.020
 PY3  plan-5   C19   0.020
 PY3  plan-5   H12   0.020
 PY3  plan-5   H13   0.020
 PY3  plan-5   H15   0.020
 PY3  plan-6   C22   0.020
 PY3  plan-6   N23   0.020
 PY3  plan-6   C25   0.020
 PY3  plan-6   C26   0.020
 PY3  plan-6   N27   0.020
 PY3  plan-6   C28   0.020
 PY3  plan-6   C29   0.020
 PY3  plan-6   C30   0.020
 PY3  plan-6   N31   0.020
 PY3  plan-6   O48   0.020
 PY3  plan-6   H28   0.020
 PY3  plan-7   C29   0.020
 PY3  plan-7   C30   0.020
 PY3  plan-7   C35   0.020
 PY3  plan-7   C36   0.020
 PY3  plan-7   C37   0.020
 PY3  plan-7   C38   0.020
 PY3  plan-7   C39   0.020
 PY3  plan-7   N40   0.020
 PY3  plan-7   C41   0.020
 PY3  plan-7   H35   0.020
 PY3  plan-7   H37   0.020
 PY3  plan-7   H39   0.020
 PY3  plan-8   C3    0.020
 PY3  plan-8   N7    0.020
 PY3  plan-8   C8    0.020
 PY3  plan-8   C9    0.020
 PY3  plan-8   O10   0.020
 PY3  plan-8   HN7   0.020
 PY3  plan-9   C19   0.020
 PY3  plan-9   N20   0.020
 PY3  plan-9   C21   0.020
 PY3  plan-9   C22   0.020
 PY3  plan-9   O24   0.020
 PY3  plan-9   H20   0.020
 PY3  plan-10  C38   0.020
 PY3  plan-10  C41   0.020
 PY3  plan-10  N42   0.020
 PY3  plan-10  C43   0.020
 PY3  plan-10  O46   0.020
 PY3  plan-10  H42   0.020

