# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun  6 15:17:01 2020
#   Inital geometry file: a 205 line input string
#   Ligand name: N-(4-{2-[({1-[2-(dimethylamino)-2-oxoethyl]cyclopentyl}acetyl)amino]ethyl}phenyl)-2-fluoro-Nalpha-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-L-phenylalaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)C(=O)CC1(CCCC1)CC(=O)NCCc2ccc(NC(=O)[C@H](Cc3ccccc3F)NC(=O)c4ccnn4C)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
 63O  63O  N-(4-{2-[({1-[2-(dimethylamino)-2-oxoethyl]cyclopentyl}acetyl)amino]ethyl}phenyl)-2-fluoro-Nalpha-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-L-phenylalaninamide  ligand  85  44  .  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_63O
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
 63O  C33  C  CH3   0  -0.531   8.1880  -2.3490  -2.9079
 63O  C32  C  CH3   0  -0.529   9.1581  -3.9378  -1.3218
 63O  N3   N  NH1   0  -0.644  -6.0258   0.1677   0.8498
 63O  C4   C  CR15  0  -0.069  -8.8898   3.2208   1.7230
 63O  N2   N  N     0  -0.262  -8.7672   3.7998   0.5401
 63O  C7   C  CH2   0  -0.567  -4.9224  -1.2539  -0.8690
 63O  C6   C  CH1   0  -0.213  -4.9533  -0.7530   0.5944
 63O  C9   C  CR16  0  -0.292  -6.9396  -0.7136  -2.2865
 63O  C13  C  CR6   0   0.510  -7.0004  -2.6829  -0.9763
 63O  C20  C  CR16  0  -0.337  -0.2591  -1.5529   0.6386
 63O  C21  C  CH2   0  -0.519   3.0176  -0.0936   1.8936
 63O  C8   C  CR6   0  -0.041  -6.2974  -1.5603  -1.3870
 63O  N5   N  NH1   0  -0.626   5.1375   0.8348   1.0114
 63O  C18  C  CR6   0   0.113   1.5573  -0.2767   1.5968
 63O  C16  C  CR16  0  -0.295  -0.7194   0.5797   1.6419
 63O  C19  C  CR16  0  -0.295   1.0847  -1.4073   0.9351
 63O  C26  C  CH2   0  -0.444   7.8983   2.1644  -0.5563
 63O  N1   N  NR5   0  -0.321  -7.7687   3.1824  -0.0699
 63O  O1   O  O     0  -0.476  -5.2657   1.7771  -0.5372
 63O  C2   C  CR5   0   0.338  -7.2420   2.1990   0.6954
 63O  C3   C  CR15  0  -0.513  -7.9542   2.1953   1.8792
 63O  O3   O  O     0  -0.498   5.9113  -1.1390   0.2409
 63O  O4   O  O     0  -0.505   9.5418  -1.8082   0.3740
 63O  C5   C  C     0   0.536  -6.0891   1.3775   0.2729
 63O  N6   N  NT    0  -0.451   8.8199  -2.5633  -1.6226
 63O  C10  C  CR16  0  -0.256  -8.2218  -0.9813  -2.7459
 63O  C11  C  CR16  0  -0.254  -8.8909  -2.1152  -2.3071
 63O  C12  C  CR16  0  -0.399  -8.2762  -2.9804  -1.4120
 63O  C14  C  C     0   0.564  -3.6267  -0.1566   1.0946
 63O  C15  C  CR6   0   0.358  -1.1799  -0.5645   0.9913
 63O  C17  C  CR16  0  -0.298   0.6317   0.7049   1.9330
 63O  C22  C  CH2   0  -0.283   3.7441   0.5855   0.7282
 63O  C24  C  CH2   0  -0.565   7.5052   0.3668   1.2068
 63O  C25  C  CR5   0  -0.013   8.4158   0.8218   0.0472
 63O  C27  C  CH2   0  -0.435   9.0903   3.1199  -0.5596
 63O  C28  C  CH2   0  -0.443   9.8543   2.7069   0.6908
 63O  C29  C  CH2   0  -0.428   9.8176   1.1832   0.6119
 63O  C30  C  CH2   0  -0.612   8.4939  -0.2107  -1.0823
 63O  C31  C  C     0   0.587   8.9911  -1.5900  -0.6999
 63O  H1   H  HCH3  0   0.240   7.0994  -2.4305  -2.8516
 63O  H2   H  HCH3  0   0.255   8.4425  -1.3801  -3.3300
 63O  H3   H  HCH3  0   0.256   8.5454  -3.1048  -3.6055
 63O  H4   H  HCH3  0   0.237   9.9530  -4.2965  -1.9790
 63O  H5   H  HCH3  0   0.255   9.4905  -4.0322  -0.2938
 63O  H6   H  HCH3  0   0.237   8.2869  -4.5803  -1.4638
 63O  H7   H  HNH1  0   0.416  -6.7657  -0.1294   1.4634
 63O  H9   H  HCH2  0   0.281  -4.4588  -0.5096  -1.5142
 63O  H10  H  HCH2  0   0.275  -4.3044  -2.1524  -0.9265
 63O  H11  H  HCH1  0   0.319  -5.1445  -1.6148   1.2393
 63O  H12  H  HCR6  0   0.263  -6.4187   0.1720  -2.6290
 63O  H13  H  HCR6  0   0.269  -0.5996  -2.4497   0.1337
 63O  H14  H  HCH2  0   0.246   3.1383   0.5184   2.7907
 63O  H15  H  HCH2  0   0.250   3.4902  -1.0574   2.0956
 63O  H16  H  HNH1  0   0.398   5.3639   1.6702   1.5251
 63O  H17  H  HCR6  0   0.276  -1.3938   1.3709   1.9235
 63O  H18  H  HCR6  0   0.251   1.7724  -2.1965   0.6541
 63O  H19  H  HCH2  0   0.235   7.4575   2.0362  -1.5470
 63O  H20  H  HCH2  0   0.224   7.1116   2.5833   0.0757
 63O  H21  H  HCH3  0   0.261  -6.4446   4.1117  -1.4123
 63O  H22  H  HCH3  0   0.252  -7.3336   2.7290  -2.0706
 63O  H23  H  HCH3  0   0.266  -8.1742   4.2562  -1.7721
 63O  H24  H  HCR5  0   0.280  -7.8044   1.5623   2.7384
 63O  H26  H  HCR6  0   0.261  -8.6965  -0.3056  -3.4447
 63O  H27  H  HCR6  0   0.268  -9.8906  -2.3322  -2.6586
 63O  H28  H  HCR6  0   0.279  -8.7772  -3.8720  -1.0575
 63O  H29  H  HCR6  0   0.250   0.9685   1.6005   2.4426
 63O  H30  H  HCH2  0   0.246   3.6701  -0.0307  -0.1679
 63O  H31  H  HCH2  0   0.255   3.2676   1.5406   0.5027
 63O  H32  H  HCH2  0   0.248   7.4487   1.1786   1.9376
 63O  H33  H  HCH2  0   0.270   7.9598  -0.4845   1.7127
 63O  H34  H  HCH2  0   0.216   9.7153   2.9562  -1.4427
 63O  H35  H  HCH2  0   0.229   8.7872   4.1681  -0.5661
 63O  H36  H  HCH2  0   0.229  10.8708   3.1017   0.7348
 63O  H37  H  HCH2  0   0.214   9.3297   3.0602   1.5839
 63O  H38  H  HCH2  0   0.232  10.0217   0.7009   1.5678
 63O  H39  H  HCH2  0   0.224  10.5942   0.8464  -0.0802
 63O  H40  H  HCH2  0   0.273   7.5199  -0.2973  -1.5648
 63O  H41  H  HCH2  0   0.273   9.1613   0.1867  -1.8573
 63O  C23  C  C     0   0.540   6.1185  -0.0570   0.7787
 63O  N4   N  NH1   0  -0.757  -2.5190  -0.7919   0.6433
 63O  F1   F  F     0  -0.314  -6.4091  -3.5233  -0.1053
 63O  O2   O  O     0  -0.449  -3.6087   0.7727   1.8746
 63O  H8   H  HCR5  0   0.269  -9.6414   3.5574   2.4202
 63O  C1   C  CH3   0  -0.512  -7.3981   3.5897  -1.4100
 63O  H25  H  HNH1  0   0.422  -2.6611  -1.5986   0.0556

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
 63O  C28  C29  single    1.526  0.020  1.526
 63O  C28  C27  single    1.522  0.020  1.522
 63O  C29  C25  single    1.554  0.020  1.554
 63O  O4   C31  double    1.226  0.020  1.226
 63O  C27  C26  single    1.528  0.020  1.528
 63O  C25  C24  single    1.543  0.020  1.543
 63O  C25  C30  single    1.532  0.020  1.532
 63O  C25  C26  single    1.560  0.020  1.560
 63O  C31  C30  single    1.515  0.020  1.515
 63O  C31  N6   single    1.352  0.020  1.352
 63O  C24  C23  single    1.512  0.020  1.512
 63O  C32  N6   single    1.447  0.020  1.447
 63O  N6   C33  single    1.448  0.020  1.448
 63O  C23  N5   single    1.346  0.020  1.346
 63O  C23  O3   double    1.226  0.020  1.226
 63O  C4   C3   aromatic  1.397  0.020  1.397
 63O  C4   N2   aromatic  1.323  0.020  1.323
 63O  O2   C14  double    1.213  0.020  1.213
 63O  C3   C2   aromatic  1.382  0.020  1.382
 63O  N5   C22  single    1.444  0.020  1.444
 63O  N2   N1   aromatic  1.323  0.020  1.323
 63O  C2   N1   aromatic  1.353  0.020  1.353
 63O  C2   C5   single    1.477  0.020  1.477
 63O  N1   C1   single    1.449  0.020  1.449
 63O  N3   C5   single    1.342  0.020  1.342
 63O  N3   C6   single    1.436  0.020  1.436
 63O  C14  C6   single    1.538  0.020  1.538
 63O  C14  N4   single    1.354  0.020  1.354
 63O  C7   C6   single    1.547  0.020  1.547
 63O  C7   C8   single    1.501  0.020  1.501
 63O  C17  C16  aromatic  1.388  0.020  1.388
 63O  C17  C18  aromatic  1.390  0.020  1.390
 63O  C16  C15  aromatic  1.394  0.020  1.394
 63O  C5   O1   double    1.222  0.020  1.222
 63O  C22  C21  single    1.532  0.020  1.532
 63O  C9   C8   aromatic  1.392  0.020  1.392
 63O  C9   C10  aromatic  1.388  0.020  1.388
 63O  C21  C18  single    1.501  0.020  1.501
 63O  C18  C19  aromatic  1.393  0.020  1.393
 63O  C8   C13  aromatic  1.387  0.020  1.387
 63O  C15  N4   single    1.402  0.020  1.402
 63O  C15  C20  aromatic  1.396  0.020  1.396
 63O  C10  C11  aromatic  1.388  0.020  1.388
 63O  C19  C20  aromatic  1.384  0.020  1.384
 63O  C13  F1   single    1.347  0.020  1.347
 63O  C13  C12  aromatic  1.381  0.020  1.381
 63O  C11  C12  aromatic  1.388  0.020  1.388
 63O  C33  H1   single    0.970  0.020  1.090
 63O  C33  H2   single    0.970  0.020  1.090
 63O  C33  H3   single    0.970  0.020  1.090
 63O  C32  H4   single    0.970  0.020  1.090
 63O  C32  H5   single    0.970  0.020  1.090
 63O  C32  H6   single    0.970  0.020  1.090
 63O  N3   H7   single    0.860  0.020  1.020
 63O  C4   H8   single    0.930  0.020  1.080
 63O  C7   H9   single    0.970  0.020  1.090
 63O  C7   H10  single    0.970  0.020  1.090
 63O  C6   H11  single    0.970  0.020  1.090
 63O  C9   H12  single    0.930  0.020  1.080
 63O  C20  H13  single    0.930  0.020  1.080
 63O  C21  H14  single    0.970  0.020  1.090
 63O  C21  H15  single    0.970  0.020  1.090
 63O  N5   H16  single    0.860  0.020  1.020
 63O  C16  H17  single    0.930  0.020  1.080
 63O  C19  H18  single    0.930  0.020  1.080
 63O  C26  H19  single    0.970  0.020  1.090
 63O  C26  H20  single    0.970  0.020  1.090
 63O  C1   H21  single    0.970  0.020  1.090
 63O  C1   H22  single    0.970  0.020  1.090
 63O  C1   H23  single    0.970  0.020  1.090
 63O  C3   H24  single    0.930  0.020  1.080
 63O  N4   H25  single    0.860  0.020  1.020
 63O  C10  H26  single    0.930  0.020  1.080
 63O  C11  H27  single    0.930  0.020  1.080
 63O  C12  H28  single    0.930  0.020  1.080
 63O  C17  H29  single    0.930  0.020  1.080
 63O  C22  H30  single    0.970  0.020  1.090
 63O  C22  H31  single    0.970  0.020  1.090
 63O  C24  H32  single    0.970  0.020  1.090
 63O  C24  H33  single    0.970  0.020  1.090
 63O  C27  H34  single    0.970  0.020  1.090
 63O  C27  H35  single    0.970  0.020  1.090
 63O  C28  H36  single    0.970  0.020  1.090
 63O  C28  H37  single    0.970  0.020  1.090
 63O  C29  H38  single    0.970  0.020  1.090
 63O  C29  H39  single    0.970  0.020  1.090
 63O  C30  H40  single    0.970  0.020  1.090
 63O  C30  H41  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
 63O  H3   C33  H2   107.04  3.000
 63O  H3   C33  H1   107.95  3.000
 63O  H2   C33  H1   108.64  3.000
 63O  H3   C33  N6   108.83  3.000
 63O  H2   C33  N6   111.98  3.000
 63O  H1   C33  N6   112.20  3.000
 63O  H6   C32  H5   108.46  3.000
 63O  H6   C32  H4   108.02  3.000
 63O  H5   C32  H4   108.59  3.000
 63O  H6   C32  N6   110.21  3.000
 63O  H5   C32  N6   110.57  3.000
 63O  H4   C32  N6   110.92  3.000
 63O  H7   N3   C5   119.59  3.000
 63O  H7   N3   C6   117.92  3.000
 63O  C5   N3   C6   122.46  3.000
 63O  H8   C4   C3   128.56  3.000
 63O  H8   C4   N2   120.39  3.000
 63O  C3   C4   N2   111.05  3.000
 63O  N1   N2   C4   106.14  3.000
 63O  H10  C7   H9   106.87  3.000
 63O  H10  C7   C8   109.40  3.000
 63O  H9   C7   C8   108.98  3.000
 63O  H10  C7   C6   109.12  3.000
 63O  H9   C7   C6   110.35  3.000
 63O  C8   C7   C6   111.98  3.000
 63O  H11  C6   C14  105.35  3.000
 63O  H11  C6   C7   107.83  3.000
 63O  C14  C6   C7   114.58  3.000
 63O  H11  C6   N3   105.66  3.000
 63O  C7   C6   N3   112.99  3.000
 63O  C14  C6   N3   109.74  3.000
 63O  H12  C9   C10  119.82  3.000
 63O  H12  C9   C8   118.67  3.000
 63O  C10  C9   C8   121.51  3.000
 63O  C12  C13  F1   118.38  3.000
 63O  C12  C13  C8   123.33  3.000
 63O  F1   C13  C8   118.29  3.000
 63O  H13  C20  C15  119.75  3.000
 63O  H13  C20  C19  119.47  3.000
 63O  C15  C20  C19  120.79  3.000
 63O  H15  C21  H14  107.14  3.000
 63O  H15  C21  C22  109.06  3.000
 63O  H14  C21  C22  108.90  3.000
 63O  H15  C21  C18  110.47  3.000
 63O  H14  C21  C18  109.76  3.000
 63O  C22  C21  C18  111.40  3.000
 63O  C13  C8   C9   116.73  3.000
 63O  C13  C8   C7   121.84  3.000
 63O  C9   C8   C7   121.42  3.000
 63O  H16  N5   C23  118.31  3.000
 63O  H16  N5   C22  117.43  3.000
 63O  C23  N5   C22  123.72  3.000
 63O  C17  C18  C19  117.52  3.000
 63O  C19  C18  C21  121.53  3.000
 63O  C17  C18  C21  120.90  3.000
 63O  H17  C16  C17  119.23  3.000
 63O  H17  C16  C15  121.20  3.000
 63O  C17  C16  C15  119.57  3.000
 63O  H18  C19  C18  119.93  3.000
 63O  H18  C19  C20  118.95  3.000
 63O  C18  C19  C20  121.12  3.000
 63O  H20  C26  H19  106.21  3.000
 63O  H20  C26  C27  108.87  3.000
 63O  H19  C26  C27  112.73  3.000
 63O  H20  C26  C25  110.18  3.000
 63O  H19  C26  C25  112.57  3.000
 63O  C27  C26  C25  106.27  3.000
 63O  C2   N1   C1   128.90  3.000
 63O  C1   N1   N2   119.23  3.000
 63O  C2   N1   N2   111.85  3.000
 63O  C5   C2   C3   130.23  3.000
 63O  C5   C2   N1   123.11  3.000
 63O  C3   C2   N1   106.62  3.000
 63O  H24  C3   C2   127.82  3.000
 63O  H24  C3   C4   127.84  3.000
 63O  C2   C3   C4   104.33  3.000
 63O  C2   C5   O1   122.24  3.000
 63O  O1   C5   N3   123.22  3.000
 63O  C2   C5   N3   114.53  3.000
 63O  C31  N6   C32  120.82  3.000
 63O  C32  N6   C33  115.28  3.000
 63O  C31  N6   C33  123.67  3.000
 63O  H26  C10  C11  120.20  3.000
 63O  H26  C10  C9   119.91  3.000
 63O  C11  C10  C9   119.89  3.000
 63O  H27  C11  C12  119.58  3.000
 63O  H27  C11  C10  120.45  3.000
 63O  C12  C11  C10  119.97  3.000
 63O  H28  C12  C11  121.30  3.000
 63O  H28  C12  C13  120.12  3.000
 63O  C11  C12  C13  118.58  3.000
 63O  N4   C14  O2   124.15  3.000
 63O  N4   C14  C6   114.53  3.000
 63O  O2   C14  C6   121.25  3.000
 63O  N4   C15  C16  124.35  3.000
 63O  N4   C15  C20  116.90  3.000
 63O  C16  C15  C20  118.75  3.000
 63O  H29  C17  C16  118.40  3.000
 63O  H29  C17  C18  119.35  3.000
 63O  C16  C17  C18  122.25  3.000
 63O  H31  C22  H30  107.17  3.000
 63O  H31  C22  N5   108.11  3.000
 63O  H30  C22  N5   108.93  3.000
 63O  H31  C22  C21  109.77  3.000
 63O  H30  C22  C21  110.04  3.000
 63O  N5   C22  C21  112.65  3.000
 63O  H33  C24  H32  106.93  3.000
 63O  H33  C24  C25  109.46  3.000
 63O  H32  C24  C25  108.28  3.000
 63O  H33  C24  C23  107.16  3.000
 63O  H32  C24  C23  110.48  3.000
 63O  C25  C24  C23  114.28  3.000
 63O  C30  C25  C29  112.25  3.000
 63O  C30  C25  C24  112.66  3.000
 63O  C29  C25  C24  109.14  3.000
 63O  C30  C25  C26  108.16  3.000
 63O  C24  C25  C26  110.41  3.000
 63O  C29  C25  C26  103.87  3.000
 63O  H35  C27  H34  107.31  3.000
 63O  H35  C27  C28  113.88  3.000
 63O  H34  C27  C28  109.61  3.000
 63O  H35  C27  C26  112.59  3.000
 63O  H34  C27  C26  110.73  3.000
 63O  C28  C27  C26  102.71  3.000
 63O  H37  C28  H36  107.27  3.000
 63O  H37  C28  C29  110.67  3.000
 63O  H36  C28  C29  112.68  3.000
 63O  H37  C28  C27  110.01  3.000
 63O  H36  C28  C27  113.72  3.000
 63O  C29  C28  C27  102.49  3.000
 63O  H39  C29  H38  106.61  3.000
 63O  H39  C29  C28  108.85  3.000
 63O  H38  C29  C28  113.07  3.000
 63O  H39  C29  C25  109.82  3.000
 63O  H38  C29  C25  112.63  3.000
 63O  C28  C29  C25  105.82  3.000
 63O  H41  C30  H40  105.04  3.000
 63O  H41  C30  C31  107.96  3.000
 63O  H40  C30  C31  109.41  3.000
 63O  H41  C30  C25  107.92  3.000
 63O  H40  C30  C25  109.52  3.000
 63O  C31  C30  C25  116.37  3.000
 63O  C30  C31  N6   116.20  3.000
 63O  N6   C31  O4   121.76  3.000
 63O  C30  C31  O4   122.02  3.000
 63O  C24  C23  O3   121.78  3.000
 63O  O3   C23  N5   122.51  3.000
 63O  C24  C23  N5   115.71  3.000
 63O  H25  N4   C15  114.14  3.000
 63O  H25  N4   C14  117.02  3.000
 63O  C15  N4   C14  128.49  3.000
 63O  H23  C1   H22  109.03  3.000
 63O  H23  C1   H21  109.37  3.000
 63O  H22  C1   H21  109.09  3.000
 63O  H23  C1   N1   107.36  3.000
 63O  H22  C1   N1   110.78  3.000
 63O  H21  C1   N1   111.18  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
 63O  CONST_01  N1   C2   C3   C4      0.00   0.0  0
 63O  CONST_02  C2   N1   N2   C4      0.00   0.0  0
 63O  CONST_03  C2   C3   C4   N2      0.00   0.0  0
 63O  CONST_04  C3   C2   N1   N2      0.00   0.0  0
 63O  CONST_05  C12  C13  C8   C9      0.00   0.0  0
 63O  CONST_06  C12  C11  C10  C9      0.00   0.0  0
 63O  CONST_07  C10  C9   C8   C13     0.00   0.0  0
 63O  CONST_08  C10  C11  C12  C13     0.00   0.0  0
 63O  CONST_09  C17  C16  C15  C20     0.00   0.0  0
 63O  CONST_10  C17  C18  C19  C20     0.00   0.0  0
 63O  CONST_11  C11  C10  C9   C8      0.00   0.0  0
 63O  CONST_12  C11  C12  C13  C8      0.00   0.0  0
 63O  CONST_13  C15  C16  C17  C18     0.00   0.0  0
 63O  CONST_14  C15  C20  C19  C18     0.00   0.0  0
 63O  CONST_15  C19  C18  C17  C16     0.00   0.0  0
 63O  CONST_16  C19  C20  C15  C16     0.00   0.0  0
 63O  CONST_17  C3   C4   N2   N1      0.00   0.0  0
 63O  CONST_18  C5   C2   C3   C4    180.00   0.0  0
 63O  CONST_19  C1   N1   N2   C4    180.00   0.0  0
 63O  CONST_20  C5   C2   N1   N2    180.00   0.0  0
 63O  CONST_21  C10  C9   C8   C7    180.00   0.0  0
 63O  CONST_22  C12  C13  C8   C7    180.00   0.0  0
 63O  CONST_23  F1   C13  C8   C9    180.00   0.0  0
 63O  CONST_24  C21  C18  C19  C20   180.00   0.0  0
 63O  CONST_25  C16  C17  C18  C21   180.00   0.0  0
 63O  CONST_26  N4   C15  C20  C19   180.00   0.0  0
 63O  CONST_27  C3   C2   N1   C1    180.00   0.0  0
 63O  CONST_28  C11  C12  C13  F1    180.00   0.0  0
 63O  CONST_29  C17  C16  C15  N4    180.00   0.0  0
 63O  CONST_30  H24  C3   C4   N2    180.00   0.0  0
 63O  CONST_31  H27  C11  C10  C9    180.00   0.0  0
 63O  CONST_32  H12  C9   C8   C13   180.00   0.0  0
 63O  CONST_33  H17  C16  C15  C20   180.00   0.0  0
 63O  CONST_34  H26  C10  C9   C8    180.00   0.0  0
 63O  CONST_35  H28  C12  C13  C8    180.00   0.0  0
 63O  CONST_36  H13  C20  C19  C18   180.00   0.0  0
 63O  CONST_37  H29  C17  C18  C19   180.00   0.0  0
 63O  CONST_38  H8   C4   N2   N1    180.00   0.0  0
 63O  CONST_39  H18  C19  C20  C15   180.00   0.0  0
 63O  CONST_42  H25  N4   C15  C20     0.00   0.0  0
 63O  CONST_43  C2   C5   N3   C6    180.00   0.0  0
 63O  CONST_44  C15  N4   C14  C6    180.00   0.0  0
 63O  CONST_45  C15  N4   C14  O2      0.00   0.0  0
 63O  CONST_46  H7   N3   C5   C2      0.00   0.0  0
 63O  CONST_47  O4   C31  N6   C33   180.00   0.0  0
 63O  CONST_48  C30  C31  N6   C33     0.00   0.0  0
 63O  CONST_49  O4   C31  N6   C32     0.00   0.0  0
 63O  CONST_50  C30  C31  N6   C32   180.00   0.0  0
 63O  CONST_51  O1   C5   N3   C6      0.00   0.0  0
 63O  CONST_52  C22  N5   C23  O3      0.00   0.0  0
 63O  CONST_53  C24  C23  N5   C22   180.00   0.0  0
 63O  CONST_54  H16  N5   C23  O3    180.00   0.0  0
 63O  Var_01    C29  C28  C27  C26    43.52  30.0  1
 63O  Var_02    C27  C28  C29  C25   -37.31  30.0  1
 63O  Var_03    C28  C27  C26  C25   -33.68  30.0  1
 63O  Var_04    C3   C2   C5   N3     27.75  30.0  2
 63O  Var_05    C9   C8   C7   C6    105.38  30.0  2
 63O  Var_06    C22  C21  C18  C19    87.73  30.0  1
 63O  Var_07    H21  C1   N1   N2    108.82  30.0  2
 63O  Var_08    C25  C24  C23  N5   -103.11  30.0  1
 63O  Var_09    C18  C21  C22  N5    177.12  30.0  3
 63O  Var_10    C25  C30  C31  O4    -13.66  30.0  3
 63O  Var_11    C23  N5   C22  C21    87.74  30.0  1
 63O  Var_12    H4   C32  N6   C33    67.71  30.0  3
 63O  Var_13    H1   C33  N6   C32    89.31  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
 63O  chir_01  C6   N3   C14  C7   positiv
 63O  chir_02  C25  C29  C30  C26  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
 63O  plan-1  C4   0.020
 63O  plan-1  N2   0.020
 63O  plan-1  N1   0.020
 63O  plan-1  C2   0.020
 63O  plan-1  C3   0.020
 63O  plan-1  C5   0.020
 63O  plan-1  H24  0.020
 63O  plan-1  H8   0.020
 63O  plan-1  C1   0.020
 63O  plan-2  C7   0.020
 63O  plan-2  C9   0.020
 63O  plan-2  C13  0.020
 63O  plan-2  C8   0.020
 63O  plan-2  C10  0.020
 63O  plan-2  C11  0.020
 63O  plan-2  C12  0.020
 63O  plan-2  H12  0.020
 63O  plan-2  H26  0.020
 63O  plan-2  H27  0.020
 63O  plan-2  H28  0.020
 63O  plan-2  F1   0.020
 63O  plan-3  C20  0.020
 63O  plan-3  C21  0.020
 63O  plan-3  C18  0.020
 63O  plan-3  C16  0.020
 63O  plan-3  C19  0.020
 63O  plan-3  C15  0.020
 63O  plan-3  C17  0.020
 63O  plan-3  H13  0.020
 63O  plan-3  H17  0.020
 63O  plan-3  H18  0.020
 63O  plan-3  H29  0.020
 63O  plan-3  N4   0.020
 63O  plan-4  C6   0.020
 63O  plan-4  C14  0.020
 63O  plan-4  C15  0.020
 63O  plan-4  N4   0.020
 63O  plan-4  O2   0.020
 63O  plan-4  H25  0.020
 63O  plan-5  C33  0.020
 63O  plan-5  C32  0.020
 63O  plan-5  O4   0.020
 63O  plan-5  N6   0.020
 63O  plan-5  C30  0.020
 63O  plan-5  C31  0.020
 63O  plan-6  N5   0.020
 63O  plan-6  O3   0.020
 63O  plan-6  C22  0.020
 63O  plan-6  C24  0.020
 63O  plan-6  H16  0.020
 63O  plan-6  C23  0.020
 63O  plan-7  N3   0.020
 63O  plan-7  C6   0.020
 63O  plan-7  O1   0.020
 63O  plan-7  C2   0.020
 63O  plan-7  C5   0.020
 63O  plan-7  H7   0.020

