# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun  6 18:00:50 2020
#   Inital geometry file: a 217 line input string
#   Ligand name: "(9'S,17'R)-6'-chloro-N-methyl-9'-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}-10',19'-dioxo-2'-oxa-11',18'-diazaspiro[cyclopentane-1,21'-tetracyclo[20.2.2.2~12,15~.1~3,7~]nonacosane]-1'(24'),3'(29'),4',6',12',14',22',25',27'-nonaene-17'-carboxamide"
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)[C@H]1Cc2ccc(NC(=O)[C@H](Cc3cc(Oc4ccc(cc4)C5(CCCC5)CC(=O)N1)ccc3Cl)NC(=O)c6ccnn6C)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
 63P  63P  "(9'S,17'R)-6'-chloro-N-methyl-9'-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}-10',19'-dioxo-2'-oxa-11',18'-diazaspiro[cyclopentane-1,21'-tetracyclo[20.2.2.2~12,15~.1~3,7~]nonacosane]-1'(24'),3'(29'),4',6',12',14',22',25',27'-nonaene-17'-carboxamide"
  ligand  88  49  .  2022-07-23  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_63P
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
 63P  C36  C   CR15  0  -0.066  -4.1928  -0.0660   4.6141
 63P  C35  C   CR15  0  -0.509  -3.5989  -0.4336   3.4049
 63P  C33  C   C     0   0.535  -4.6122  -1.6292   1.3439
 63P  C37  C   CH3   0  -0.514  -7.0709  -1.4177   3.1747
 63P  C34  C   CR5   0   0.322  -4.6245  -1.0156   2.6842
 63P  C32  C   C     0   0.591   4.3096  -0.0400  -0.1576
 63P  N3   N   NH1   0  -0.643   4.9370  -1.1914   0.1704
 63P  C4   C   CH2   0  -0.523   4.2640  -3.4831  -0.4316
 63P  N2   N   NH1   0  -0.747  -1.2547  -2.0096  -0.3553
 63P  C7   C   C1    0  -0.294   0.7495  -2.6775  -1.6411
 63P  C6   C   C1    0  -0.287   2.0869  -3.0437  -1.6156
 63P  C9   C   C1    0  -0.327   0.8193  -2.4108   0.7447
 63P  C13  C   CH2   0  -0.515  -4.2886  -0.4306  -1.7474
 63P  C20  C   C     0   0.338   0.0506   2.9832  -1.3440
 63P  C21  C   C1    0  -0.311   0.1080   2.2564  -0.1627
 63P  C8   C   C     0   0.370   0.1009  -2.3581  -0.4490
 63P  N5   N   N     0  -0.256  -5.4759  -0.3873   4.6291
 63P  C18  C   CR16  0  -0.190  -4.2208   3.0396  -0.1386
 63P  C16  C   CR6   0   0.332  -2.2823   2.7709  -1.5059
 63P  C19  C   CR6   0  -0.139  -4.6380   1.7669  -0.5022
 63P  C26  C   CT    0  -0.167   3.8303   2.3375   0.6828
 63P  C1   C   CH3   0  -0.513   8.5323  -3.5790  -1.9070
 63P  C3   C   CH1   0  -0.203   5.1655  -2.2727  -0.7468
 63P  C5   C   C     0   0.142   2.8115  -3.1095  -0.4318
 63P  C10  C   C1    0  -0.297   2.1523  -2.7816   0.7488
 63P  C11  C   C     0   0.554  -2.1302  -1.7306  -1.3410
 63P  O2   O   O     0  -0.464  -1.8606  -1.7188  -2.5284
 63P  C12  C   CH1   0  -0.213  -3.5684  -1.4730  -0.8727
 63P  C14  C   CR6   0   0.165  -3.9005   0.9747  -1.3836
 63P  C15  C   CR16  0  -0.361  -2.7132   1.5101  -1.8806
 63P  C17  C   CR16  0  -0.321  -3.0316   3.5452  -0.6345
 63P  CL1  CL  CL    0  -0.113  -6.1285   1.1861   0.1770
 63P  O3   O   O2    0  -0.515  -1.1108   3.2587  -2.0151
 63P  C22  C   C1    0  -0.296   1.3348   2.0506   0.4517
 63P  C23  C   C     0   0.237   2.5264   2.5377  -0.0779
 63P  C24  C   C1    0  -0.321   2.4355   3.2507  -1.2702
 63P  C25  C   C1    0  -0.313   1.2216   3.4786  -1.8997
 63P  C27  C   CH2   0  -0.411   3.7810   3.1888   1.9689
 63P  C28  C   CH2   0  -0.447   4.0292   4.6154   1.4869
 63P  C29  C   CH2   0  -0.443   5.0232   4.4650   0.3174
 63P  C30  C   CH2   0  -0.458   5.0528   2.9600  -0.0139
 63P  C31  C   CH2   0  -0.593   4.0603   0.8665   1.0294
 63P  O4   O   O     0  -0.469   3.9737   0.2333  -1.2963
 63P  N4   N   NH1   0  -0.684  -3.6370  -1.1378   0.5306
 63P  O5   O   O     0  -0.443  -5.3839  -2.5075   1.0114
 63P  N6   N   NR5   0  -0.318  -5.7260  -0.9647   3.4668
 63P  H36  H   HCR5  0   0.273  -3.7396   0.4160   5.4660
 63P  H35  H   HCR5  0   0.271  -2.5660  -0.3167   3.1204
 63P  H37  H   HCH3  0   0.263  -7.1346  -2.5024   3.2075
 63P  H38  H   HCH3  0   0.269  -7.7262  -0.9963   3.9300
 63P  H39  H   HCH3  0   0.253  -7.3895  -1.0713   2.1953
 63P  H33  H   HNH1  0   0.394   5.2019  -1.3408   1.1316
 63P  H7   H   HCH2  0   0.265   4.4585  -4.2635  -1.1713
 63P  H8   H   HCH2  0   0.261   4.5466  -3.8896   0.5430
 63P  H13  H   HNH1  0   0.410  -1.6367  -2.0110   0.5795
 63P  H10  H   H     0   0.277   0.2270  -2.6520  -2.5829
 63P  H9   H   H     0   0.247   2.5691  -3.2956  -2.5530
 63P  H11  H   H     0   0.260   0.3318  -2.1691   1.6823
 63P  H15  H   HCH2  0   0.289  -4.0571  -0.6234  -2.7938
 63P  H14  H   HCH2  0   0.277  -5.3608  -0.5784  -1.6317
 63P  H19  H   H     0   0.252  -0.7838   1.8489   0.2942
 63P  H18  H   HCR6  0   0.290  -4.8165   3.6328   0.5411
 63P  H4   H   HCH3  0   0.242   8.6672  -4.4523  -1.2695
 63P  H3   H   HCH3  0   0.252   8.7256  -3.8696  -2.9352
 63P  H5   H   HCH3  0   0.240   9.2666  -2.8266  -1.6166
 63P  H6   H   HNH1  0   0.407   6.6642  -2.9495  -2.6752
 63P  H1   H   HCH1  0   0.283   4.9310  -1.9103  -1.7488
 63P  H12  H   H     0   0.248   2.6824  -2.8266   1.6925
 63P  H2   H   HCH1  0   0.329  -4.0844  -2.4277  -1.0054
 63P  H16  H   HCR6  0   0.282  -2.1166   0.9299  -2.5733
 63P  H17  H   HCR6  0   0.287  -2.6971   4.5325  -0.3443
 63P  H20  H   H     0   0.245   1.3398   1.4897   1.3787
 63P  H21  H   H     0   0.243   3.3244   3.6502  -1.7390
 63P  H22  H   H     0   0.261   1.1843   4.0437  -2.8230
 63P  H24  H   HCH2  0   0.236   2.8499   3.0741   2.5271
 63P  H23  H   HCH2  0   0.223   4.5941   2.8757   2.6322
 63P  H26  H   HCH2  0   0.227   3.0959   5.0653   1.1418
 63P  H25  H   HCH2  0   0.232   4.4116   5.2551   2.2833
 63P  H28  H   HCH2  0   0.225   4.7105   5.0613  -0.5412
 63P  H27  H   HCH2  0   0.232   6.0185   4.8150   0.5934
 63P  H29  H   HCH2  0   0.239   5.9492   2.5077   0.4191
 63P  H30  H   HCH2  0   0.244   5.0964   2.7548  -1.0830
 63P  H31  H   HCH2  0   0.280   3.2038   0.4574   1.5750
 63P  H32  H   HCH2  0   0.261   4.9056   0.7926   1.7204
 63P  H34  H   HNH1  0   0.394  -3.2479  -0.2436   0.7944
 63P  C2   C   C     0   0.557   6.6237  -2.7111  -0.6632
 63P  N1   N   NH1   0  -0.623   7.1832  -3.0693  -1.8216
 63P  O1   O   O     0  -0.496   7.2046  -2.7720   0.4116

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
 63P  C29  C30  single    1.541  0.020  1.541
 63P  C29  C28  single    1.542  0.020  1.542
 63P  C30  C26  single    1.539  0.020  1.539
 63P  C28  C27  single    1.526  0.020  1.526
 63P  C27  C26  single    1.543  0.020  1.543
 63P  C26  C31  single    1.529  0.020  1.529
 63P  C26  C23  single    1.523  0.020  1.523
 63P  C31  C32  single    1.514  0.020  1.514
 63P  C24  C23  aromatic  1.392  0.020  1.392
 63P  C24  C25  aromatic  1.386  0.020  1.386
 63P  C23  C22  aromatic  1.392  0.020  1.392
 63P  C36  C35  aromatic  1.396  0.020  1.396
 63P  C36  N5   aromatic  1.323  0.020  1.323
 63P  C1   N1   single    1.445  0.020  1.445
 63P  C25  C20  aromatic  1.388  0.020  1.388
 63P  C35  C34  aromatic  1.382  0.020  1.382
 63P  O2   C11  double    1.218  0.020  1.218
 63P  N1   C2   single    1.335  0.020  1.335
 63P  C32  N3   single    1.352  0.020  1.352
 63P  C32  O4   double    1.218  0.020  1.218
 63P  N3   C3   single    1.436  0.020  1.436
 63P  N5   N6   aromatic  1.322  0.020  1.322
 63P  C22  C21  aromatic  1.387  0.020  1.387
 63P  C6   C7   aromatic  1.387  0.020  1.387
 63P  C6   C5   aromatic  1.389  0.020  1.389
 63P  C34  N6   aromatic  1.352  0.020  1.352
 63P  C34  C33  single    1.474  0.020  1.474
 63P  C20  C21  aromatic  1.388  0.020  1.388
 63P  C20  O3   single    1.369  0.020  1.369
 63P  C7   C8   aromatic  1.394  0.020  1.394
 63P  N6   C37  single    1.449  0.020  1.449
 63P  N4   C33  single    1.362  0.020  1.362
 63P  N4   C12  single    1.444  0.020  1.444
 63P  C11  C12  single    1.534  0.020  1.534
 63P  C11  N2   single    1.348  0.020  1.348
 63P  C2   C3   single    1.525  0.020  1.525
 63P  C2   O1   double    1.223  0.020  1.223
 63P  C3   C4   single    1.542  0.020  1.542
 63P  C13  C12  single    1.540  0.020  1.540
 63P  C13  C14  single    1.503  0.020  1.503
 63P  C15  C14  aromatic  1.394  0.020  1.394
 63P  C15  C16  aromatic  1.384  0.020  1.384
 63P  C4   C5   single    1.500  0.020  1.500
 63P  C33  O5   double    1.216  0.020  1.216
 63P  O3   C16  single    1.367  0.020  1.367
 63P  C5   C10  aromatic  1.391  0.020  1.391
 63P  C8   N2   single    1.403  0.020  1.403
 63P  C8   C9   aromatic  1.394  0.020  1.394
 63P  C14  C19  single    1.396  0.020  1.396
 63P  C16  C17  single    1.386  0.020  1.386
 63P  C10  C9   aromatic  1.384  0.020  1.384
 63P  C19  C18  aromatic  1.388  0.020  1.388
 63P  C19  CL1  single    1.738  0.020  1.738
 63P  C17  C18  aromatic  1.384  0.020  1.384
 63P  C36  H36  single    0.930  0.020  1.080
 63P  C35  H35  single    0.930  0.020  1.080
 63P  C37  H37  single    0.970  0.020  1.090
 63P  C37  H38  single    0.970  0.020  1.090
 63P  C37  H39  single    0.970  0.020  1.090
 63P  N3   H33  single    0.860  0.020  1.020
 63P  C4   H7   single    0.970  0.020  1.090
 63P  C4   H8   single    0.970  0.020  1.090
 63P  N2   H13  single    0.860  0.020  1.020
 63P  C7   H10  single    0.930  0.020  1.080
 63P  C6   H9   single    0.930  0.020  1.080
 63P  C9   H11  single    0.930  0.020  1.080
 63P  C13  H15  single    0.970  0.020  1.090
 63P  C13  H14  single    0.970  0.020  1.090
 63P  C21  H19  single    0.930  0.020  1.080
 63P  C18  H18  single    0.930  0.020  1.080
 63P  C1   H4   single    0.970  0.020  1.090
 63P  C1   H3   single    0.970  0.020  1.090
 63P  C1   H5   single    0.970  0.020  1.090
 63P  N1   H6   single    0.860  0.020  1.020
 63P  C3   H1   single    0.970  0.020  1.090
 63P  C10  H12  single    0.930  0.020  1.080
 63P  C12  H2   single    0.970  0.020  1.090
 63P  C15  H16  single    0.930  0.020  1.080
 63P  C17  H17  single    0.930  0.020  1.080
 63P  C22  H20  single    0.930  0.020  1.080
 63P  C24  H21  single    0.930  0.020  1.080
 63P  C25  H22  single    0.930  0.020  1.080
 63P  C27  H24  single    0.970  0.020  1.090
 63P  C27  H23  single    0.970  0.020  1.090
 63P  C28  H26  single    0.970  0.020  1.090
 63P  C28  H25  single    0.970  0.020  1.090
 63P  C29  H28  single    0.970  0.020  1.090
 63P  C29  H27  single    0.970  0.020  1.090
 63P  C30  H29  single    0.970  0.020  1.090
 63P  C30  H30  single    0.970  0.020  1.090
 63P  C31  H31  single    0.970  0.020  1.090
 63P  C31  H32  single    0.970  0.020  1.090
 63P  N4   H34  single    0.890  0.020  1.040

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
 63P  H36  C36  N5   120.47  3.000
 63P  H36  C36  C35  128.52  3.000
 63P  N5   C36  C35  111.00  3.000
 63P  H35  C35  C34  128.27  3.000
 63P  H35  C35  C36  127.42  3.000
 63P  C34  C35  C36  104.29  3.000
 63P  O5   C33  N4   123.52  3.000
 63P  O5   C33  C34  122.97  3.000
 63P  N4   C33  C34  113.50  3.000
 63P  H39  C37  H38  109.06  3.000
 63P  H39  C37  H37  109.15  3.000
 63P  H38  C37  H37  109.33  3.000
 63P  H39  C37  N6   110.75  3.000
 63P  H38  C37  N6   107.39  3.000
 63P  H37  C37  N6   111.12  3.000
 63P  N6   C34  C33  123.28  3.000
 63P  C33  C34  C35  130.03  3.000
 63P  N6   C34  C35  106.67  3.000
 63P  O4   C32  C31  123.57  3.000
 63P  O4   C32  N3   123.08  3.000
 63P  C31  C32  N3   113.34  3.000
 63P  H33  N3   C3   117.09  3.000
 63P  H33  N3   C32  118.66  3.000
 63P  C3   N3   C32  124.07  3.000
 63P  H8   C4   H7   106.98  3.000
 63P  H8   C4   C5   110.06  3.000
 63P  H7   C4   C5   110.50  3.000
 63P  H8   C4   C3   108.85  3.000
 63P  H7   C4   C3   108.56  3.000
 63P  C5   C4   C3   111.76  3.000
 63P  H13  N2   C11  115.57  3.000
 63P  H13  N2   C8   115.28  3.000
 63P  C11  N2   C8   129.08  3.000
 63P  H10  C7   C8   121.10  3.000
 63P  H10  C7   C6   119.34  3.000
 63P  C8   C7   C6   119.56  3.000
 63P  H9   C6   C5   119.59  3.000
 63P  H9   C6   C7   118.33  3.000
 63P  C5   C6   C7   122.08  3.000
 63P  H11  C9   C10  119.37  3.000
 63P  H11  C9   C8   120.02  3.000
 63P  C10  C9   C8   120.60  3.000
 63P  H14  C13  H15  106.71  3.000
 63P  H14  C13  C14  110.84  3.000
 63P  H15  C13  C14  110.08  3.000
 63P  H14  C13  C12  107.96  3.000
 63P  H15  C13  C12  109.06  3.000
 63P  C14  C13  C12  112.02  3.000
 63P  C25  C20  O3   116.59  3.000
 63P  O3   C20  C21  123.88  3.000
 63P  C25  C20  C21  119.53  3.000
 63P  H19  C21  C22  119.08  3.000
 63P  H19  C21  C20  121.51  3.000
 63P  C22  C21  C20  119.41  3.000
 63P  C9   C8   C7   118.93  3.000
 63P  C9   C8   N2   116.75  3.000
 63P  C7   C8   N2   124.30  3.000
 63P  N6   N5   C36  106.24  3.000
 63P  H18  C18  C17  119.88  3.000
 63P  H18  C18  C19  120.15  3.000
 63P  C17  C18  C19  119.96  3.000
 63P  O3   C16  C17  119.87  3.000
 63P  C17  C16  C15  120.73  3.000
 63P  O3   C16  C15  119.40  3.000
 63P  CL1  C19  C14  120.68  3.000
 63P  CL1  C19  C18  117.51  3.000
 63P  C14  C19  C18  121.81  3.000
 63P  C31  C26  C30  111.86  3.000
 63P  C31  C26  C27  110.28  3.000
 63P  C30  C26  C27  100.34  3.000
 63P  C31  C26  C23  111.63  3.000
 63P  C27  C26  C23  108.45  3.000
 63P  C30  C26  C23  113.64  3.000
 63P  H5   C1   H3   108.48  3.000
 63P  H5   C1   H4   108.29  3.000
 63P  H3   C1   H4   108.51  3.000
 63P  H5   C1   N1   111.69  3.000
 63P  H3   C1   N1   108.46  3.000
 63P  H4   C1   N1   111.33  3.000
 63P  H1   C3   C2   110.57  3.000
 63P  H1   C3   C4   108.84  3.000
 63P  C2   C3   C4   108.80  3.000
 63P  H1   C3   N3   107.59  3.000
 63P  C4   C3   N3   111.56  3.000
 63P  C2   C3   N3   109.49  3.000
 63P  C10  C5   C6   117.69  3.000
 63P  C10  C5   C4   121.16  3.000
 63P  C6   C5   C4   121.13  3.000
 63P  H12  C10  C5   119.84  3.000
 63P  H12  C10  C9   119.02  3.000
 63P  C5   C10  C9   121.14  3.000
 63P  C12  C11  O2   120.24  3.000
 63P  C12  C11  N2   114.86  3.000
 63P  O2   C11  N2   124.85  3.000
 63P  H2   C12  N4   107.35  3.000
 63P  H2   C12  C11  105.00  3.000
 63P  N4   C12  C11  112.34  3.000
 63P  H2   C12  C13  107.54  3.000
 63P  C11  C12  C13  112.26  3.000
 63P  N4   C12  C13  111.88  3.000
 63P  C15  C14  C19  117.21  3.000
 63P  C19  C14  C13  123.17  3.000
 63P  C15  C14  C13  119.53  3.000
 63P  H16  C15  C14  119.44  3.000
 63P  H16  C15  C16  119.33  3.000
 63P  C14  C15  C16  121.23  3.000
 63P  H17  C17  C16  120.75  3.000
 63P  H17  C17  C18  120.18  3.000
 63P  C16  C17  C18  119.06  3.000
 63P  C16  O3   C20  118.19  3.000
 63P  H20  C22  C23  120.18  3.000
 63P  H20  C22  C21  117.37  3.000
 63P  C23  C22  C21  122.45  3.000
 63P  C24  C23  C22  116.69  3.000
 63P  C22  C23  C26  119.80  3.000
 63P  C24  C23  C26  123.44  3.000
 63P  H21  C24  C25  117.53  3.000
 63P  H21  C24  C23  120.45  3.000
 63P  C25  C24  C23  122.02  3.000
 63P  H22  C25  C24  120.20  3.000
 63P  H22  C25  C20  119.91  3.000
 63P  C24  C25  C20  119.90  3.000
 63P  H23  C27  H24  107.07  3.000
 63P  H23  C27  C28  109.74  3.000
 63P  H24  C27  C28  113.47  3.000
 63P  H23  C27  C26  108.87  3.000
 63P  H24  C27  C26  113.30  3.000
 63P  C28  C27  C26  104.31  3.000
 63P  H25  C28  H26  106.78  3.000
 63P  H25  C28  C29  112.64  3.000
 63P  H26  C28  C29  110.57  3.000
 63P  H25  C28  C27  112.00  3.000
 63P  H26  C28  C27  110.24  3.000
 63P  C29  C28  C27  104.66  3.000
 63P  H27  C29  H28  106.58  3.000
 63P  H27  C29  C30  110.50  3.000
 63P  H28  C29  C30  111.72  3.000
 63P  H27  C29  C28  111.41  3.000
 63P  H28  C29  C28  111.02  3.000
 63P  C30  C29  C28  105.70  3.000
 63P  H30  C30  H29  106.13  3.000
 63P  H30  C30  C29  113.30  3.000
 63P  H29  C30  C29  109.54  3.000
 63P  H30  C30  C26  113.57  3.000
 63P  H29  C30  C26  107.75  3.000
 63P  C29  C30  C26  106.41  3.000
 63P  H32  C31  H31  105.33  3.000
 63P  H32  C31  C26  108.93  3.000
 63P  H31  C31  C26  110.79  3.000
 63P  H32  C31  C32  109.11  3.000
 63P  H31  C31  C32  107.20  3.000
 63P  C26  C31  C32  115.03  3.000
 63P  H34  N4   C12  116.16  3.000
 63P  H34  N4   C33  116.06  3.000
 63P  C12  N4   C33  122.04  3.000
 63P  N5   N6   C34  111.79  3.000
 63P  C34  N6   C37  128.88  3.000
 63P  N5   N6   C37  119.31  3.000
 63P  C3   C2   O1   121.11  3.000
 63P  O1   C2   N1   123.36  3.000
 63P  C3   C2   N1   115.48  3.000
 63P  H6   N1   C2   119.20  3.000
 63P  H6   N1   C1   118.27  3.000
 63P  C2   N1   C1   122.49  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
 63P  CONST_01  N6   C34  C35  C36    0.00   0.0  0
 63P  CONST_02  C34  N6   N5   C36    0.00   0.0  0
 63P  CONST_03  N6   N5   C36  C35    0.00   0.0  0
 63P  CONST_04  N5   N6   C34  C35    0.00   0.0  0
 63P  CONST_05  N5   C36  C35  C34    0.00   0.0  0
 63P  CONST_06  C10  C5   C6   C7     0.00   0.0  0
 63P  CONST_07  C10  C9   C8   C7     0.00   0.0  0
 63P  CONST_08  C9   C8   C7   C6     0.00   0.0  0
 63P  CONST_09  C9   C10  C5   C6     0.00   0.0  0
 63P  CONST_10  C23  C24  C25  C20    0.00   0.0  0
 63P  CONST_11  C23  C22  C21  C20    0.00   0.0  0
 63P  CONST_12  C24  C23  C22  C21    0.00   0.0  0
 63P  CONST_13  C24  C25  C20  C21    0.00   0.0  0
 63P  CONST_14  C5   C6   C7   C8     0.00   0.0  0
 63P  CONST_15  C5   C10  C9   C8     0.00   0.0  0
 63P  CONST_16  C15  C14  C19  C18    0.00   0.0  0
 63P  CONST_17  C15  C16  C17  C18    0.00   0.0  0
 63P  CONST_18  C19  C14  C15  C16    0.00   0.0  0
 63P  CONST_19  C19  C18  C17  C16    0.00   0.0  0
 63P  CONST_20  C17  C16  C15  C14    0.00   0.0  0
 63P  CONST_21  C17  C18  C19  C14    0.00   0.0  0
 63P  CONST_22  C25  C24  C23  C22    0.00   0.0  0
 63P  CONST_23  C25  C20  C21  C22    0.00   0.0  0
 63P  CONST_24  C12  C11  N2   C8   180.00   0.0  0
 63P  CONST_25  C31  C32  N3   C3   180.00   0.0  0
 63P  CONST_26  C11  N2   C8   C7     0.00   0.0  0
 63P  CONST_27  C11  N2   C8   C9   180.00   0.0  0
 63P  CONST_28  C33  C34  C35  C36  180.00   0.0  0
 63P  CONST_29  C37  N6   N5   C36  180.00   0.0  0
 63P  CONST_30  C37  N6   C34  C35  180.00   0.0  0
 63P  CONST_31  N5   N6   C34  C33  180.00   0.0  0
 63P  CONST_32  CL1  C19  C14  C13    0.00   0.0  0
 63P  CONST_33  CL1  C19  C14  C15  180.00   0.0  0
 63P  CONST_34  CL1  C19  C18  C17  180.00   0.0  0
 63P  CONST_35  O2   C11  N2   C8     0.00   0.0  0
 63P  CONST_36  O4   C32  N3   C3     0.00   0.0  0
 63P  CONST_37  H36  C36  C35  C34  180.00   0.0  0
 63P  CONST_38  H9   C6   C5   C4     0.00   0.0  0
 63P  CONST_39  H12  C10  C5   C4     0.00   0.0  0
 63P  CONST_40  H10  C7   C8   N2     0.00   0.0  0
 63P  CONST_41  H11  C9   C8   N2     0.00   0.0  0
 63P  CONST_42  H16  C15  C14  C13    0.00   0.0  0
 63P  CONST_43  H21  C24  C25  C20  180.00   0.0  0
 63P  CONST_44  H20  C22  C21  C20  180.00   0.0  0
 63P  CONST_45  H22  C25  C20  C21  180.00   0.0  0
 63P  CONST_46  H35  C35  C36  N5   180.00   0.0  0
 63P  CONST_47  H18  C18  C17  C16  180.00   0.0  0
 63P  CONST_48  H17  C17  C18  C19  180.00   0.0  0
 63P  CONST_49  H19  C21  C20  O3     0.00   0.0  0
 63P  CONST_50  H13  N2   C11  C12    0.00   0.0  0
 63P  CONST_51  H33  N3   C32  C31    0.00   0.0  0
 63P  CONST_52  C12  N4   C33  C34  180.00   0.0  0
 63P  CONST_53  C3   C2   N1   C1   180.00   0.0  0
 63P  CONST_54  O5   C33  N4   C12    0.00   0.0  0
 63P  CONST_56  H6   N1   C2   C3     0.00   0.0  0
 63P  CONST_57  O1   C2   N1   C1     0.00   0.0  0
 63P  Var_01    C30  C26  C31  C32  -61.51  30.0  1
 63P  Var_02    C26  C31  C32  N3   159.05  30.0  1
 63P  Var_03    C3   C4   C5   C6    82.91  30.0  1
 63P  Var_04    C15  C16  O3   C20  -88.63  30.0  1
 63P  Var_05    C25  C20  O3   C16  179.14  30.0  1
 63P  Var_06    C12  C13  C14  C19  -94.99  30.0  1
 63P  Var_07    C28  C29  C30  C26   14.90  30.0  1
 63P  Var_08    C29  C28  C27  C26  -34.88  30.0  1
 63P  Var_09    C29  C30  C26  C23   80.13  30.0  3
 63P  Var_10    C28  C27  C26  C23  -76.17  30.0  3
 63P  Var_11    C30  C29  C28  C27   12.22  30.0  1
 63P  Var_12    N4   C33  C34  C35  -26.46  30.0  2
 63P  Var_13    H37  C37  N6   C34   74.14  30.0  2
 63P  Var_14    H4   C1   N1   C2    56.29  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
 63P  chir_01  C3   N3  C2   C4   negativ
 63P  chir_02  C12  N4  C11  C13  positiv

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
 63P  plan-1  C4   0.020
 63P  plan-1  N2   0.020
 63P  plan-1  C7   0.020
 63P  plan-1  C6   0.020
 63P  plan-1  C9   0.020
 63P  plan-1  C8   0.020
 63P  plan-1  C5   0.020
 63P  plan-1  C10  0.020
 63P  plan-1  H10  0.020
 63P  plan-1  H9   0.020
 63P  plan-1  H11  0.020
 63P  plan-1  H12  0.020
 63P  plan-2  C13  0.020
 63P  plan-2  C18  0.020
 63P  plan-2  C16  0.020
 63P  plan-2  C19  0.020
 63P  plan-2  C14  0.020
 63P  plan-2  C15  0.020
 63P  plan-2  C17  0.020
 63P  plan-2  CL1  0.020
 63P  plan-2  O3   0.020
 63P  plan-2  H18  0.020
 63P  plan-2  H16  0.020
 63P  plan-2  H17  0.020
 63P  plan-3  C20  0.020
 63P  plan-3  C21  0.020
 63P  plan-3  C26  0.020
 63P  plan-3  O3   0.020
 63P  plan-3  C22  0.020
 63P  plan-3  C23  0.020
 63P  plan-3  C24  0.020
 63P  plan-3  C25  0.020
 63P  plan-3  H19  0.020
 63P  plan-3  H20  0.020
 63P  plan-3  H21  0.020
 63P  plan-3  H22  0.020
 63P  plan-4  C36  0.020
 63P  plan-4  C35  0.020
 63P  plan-4  C33  0.020
 63P  plan-4  C37  0.020
 63P  plan-4  C34  0.020
 63P  plan-4  N5   0.020
 63P  plan-4  N6   0.020
 63P  plan-4  H36  0.020
 63P  plan-4  H35  0.020
 63P  plan-5  C33  0.020
 63P  plan-5  C34  0.020
 63P  plan-5  C12  0.020
 63P  plan-5  N4   0.020
 63P  plan-5  O5   0.020
 63P  plan-5  H34  0.020
 63P  plan-6  C32  0.020
 63P  plan-6  N3   0.020
 63P  plan-6  C3   0.020
 63P  plan-6  C31  0.020
 63P  plan-6  O4   0.020
 63P  plan-6  H33  0.020
 63P  plan-7  N2   0.020
 63P  plan-7  C8   0.020
 63P  plan-7  C11  0.020
 63P  plan-7  O2   0.020
 63P  plan-7  C12  0.020
 63P  plan-7  H13  0.020
 63P  plan-8  C1   0.020
 63P  plan-8  C3   0.020
 63P  plan-8  H6   0.020
 63P  plan-8  C2   0.020
 63P  plan-8  N1   0.020
 63P  plan-8  O1   0.020

