# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 31 13:05:59 2021
#   Inital geometry file: a 201 line input string
#   Ligand name: 6-(2-chloranyl-3-fluoranyl-phenyl)-5-methyl-2-[[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]amino]-8-[(3~{S})-1-propanoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)N1CCC[C@@H](C1)N2C(=O)C(=C(C)c3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc23)c6cccc(F)c6Cl
#
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
 C6O  C6O  6-(2-chloranyl-3-fluoranyl-phenyl)-5-methyl-2-[[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]amino]-8-[(3~{S})-1-propanoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one  ligand  84  45  .  2022-03-15  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_C6O
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
 C6O  C14  C   CR66  0   0.603  -52.5264   1.1896  -24.2905
 C6O  C11  C   CH3   0  -0.649  -50.5754  -2.9917  -19.5005
 C6O  C10  C   CH2   0  -0.594  -50.6221  -2.3505  -20.8758
 C6O  C13  C   CH2   0  -0.272  -50.4021  -0.9845  -23.3759
 C6O  C02  C   CR6   0   0.583  -51.5603   0.3172  -26.3224
 C6O  C04  C   CH1   0  -0.145  -50.2217   0.2403  -24.2878
 C6O  C05  C   CH2   0  -0.441  -49.5006   1.3895  -23.5932
 C6O  C06  C   CH2   0  -0.445  -48.0781   0.9304  -23.2402
 C6O  C07  C   CH2   0  -0.329  -48.0132  -0.5840  -23.0230
 C6O  C16  C   CR6   0   0.613  -53.4467   1.9428  -22.3568
 C6O  C18  C   CR6   0   0.361  -52.5228   1.8012  -20.0221
 C6O  C19  C   CR16  0  -0.403  -52.8387   2.1960  -18.7189
 C6O  C20  C   CR6   0   0.081  -52.0275   1.9117  -17.6323
 C6O  C21  C   CH3   0  -0.750  -52.4039   2.4585  -16.2858
 C6O  C22  C   CR6   0   0.289  -50.8465   1.1628  -17.8326
 C6O  C24  C   C     0  -0.290  -48.6317   0.5029  -17.0403
 C6O  C25  C   C     0  -0.318  -47.8914   0.1968  -15.7309
 C6O  C27  C   CH3   0  -0.518  -47.6639   0.9477  -13.4523
 C6O  C28  C   C     0  -0.257  -49.8273   0.4619  -14.3647
 C6O  C29  C   C     0  -0.356  -50.5249   0.0572  -15.6639
 C6O  C30  C   CR16  0  -0.328  -50.5236   0.8042  -19.1401
 C6O  C31  C   CR16  0  -0.330  -51.3332   1.1168  -20.2221
 C6O  C33  C   CR16  0  -0.057  -54.6584   2.2123  -24.2387
 C6O  C34  C   CR66  0  -0.150  -53.6667   1.5949  -25.0064
 C6O  C35  C   CR6   0   0.247  -53.7734   1.3784  -26.4168
 C6O  C36  C   CH3   0  -0.768  -54.9917   1.8556  -27.1404
 C6O  C37  C   CR6   0  -0.264  -52.7497   0.7460  -27.0384
 C6O  C38  C   CR6   0   0.136  -52.7546   0.4316  -28.4832
 C6O  C39  C   CR6   0  -0.285  -52.0209   1.2025  -29.3798
 C6O  C41  C   CR6   0   0.631  -52.0351   0.8982  -30.7309
 C6O  C43  C   CR16  0  -0.427  -52.7641  -0.1649  -31.2226
 C6O  C44  C   CR16  0  -0.219  -53.4972  -0.9358  -30.3330
 C6O  C45  C   CR16  0  -0.309  -53.4914  -0.6400  -28.9778
 C6O  F1   F   F     0  -0.296  -51.3237   1.6562  -31.5684
 C6O  N03  N   NR6   0  -0.635  -51.4816   0.6012  -24.9548
 C6O  N08  N   NT    0  -0.472  -49.2630  -1.0876  -22.4781
 C6O  N15  N   N     0  -0.519  -52.4312   1.3581  -22.9771
 C6O  N17  N   NH1   0  -0.769  -53.4346   2.1425  -21.0210
 C6O  N23  N   NR6   0  -0.506  -50.0084   0.8592  -16.7569
 C6O  N26  N   NR6   0  -0.407  -48.4816   0.9370  -14.6397
 C6O  N32  N   N     0  -0.465  -54.5704   2.3962  -22.9473
 C6O  O01  O   O     0  -0.456  -50.6521  -0.2665  -26.8917
 C6O  O12  O   O     0  -0.503  -48.3125  -1.8176  -20.5669
 C6O  CL1  CL  CL    0  -0.089  -51.0952   2.5476  -28.8355
 C6O  H1   H   HCH3  0   0.231  -51.5393  -3.4475  -19.2759
 C6O  H2   H   HCH3  0   0.227  -49.8158  -3.7692  -19.4355
 C6O  H3   H   HCH3  0   0.224  -50.3688  -2.2542  -18.7243
 C6O  H4   H   HCH2  0   0.271  -50.9069  -3.0904  -21.6307
 C6O  H5   H   HCH2  0   0.264  -51.4143  -1.5978  -20.8946
 C6O  H6   H   HCH2  0   0.262  -51.3176  -0.8889  -22.7989
 C6O  H7   H   HCH2  0   0.261  -50.4954  -1.8819  -23.9979
 C6O  H8   H   HCH1  0   0.296  -49.5815  -0.0640  -25.1125
 C6O  H9   H   HCH2  0   0.255  -49.4678   2.2547  -24.2572
 C6O  H10  H   HCH2  0   0.252  -50.0232   1.7010  -22.6946
 C6O  H11  H   HCH2  0   0.240  -47.3793   1.1949  -24.0359
 C6O  H12  H   HCH2  0   0.241  -47.7472   1.4504  -22.3404
 C6O  H13  H   HCH2  0   0.271  -47.1989  -0.8470  -22.3551
 C6O  H14  H   HCH2  0   0.249  -47.8208  -1.0947  -23.9718
 C6O  H15  H   HCR6  0   0.259  -53.7415   2.7741  -18.5491
 C6O  H16  H   HCH3  0   0.247  -52.9868   1.7491  -15.6944
 C6O  H17  H   HCH3  0   0.249  -51.5183   2.7141  -15.7034
 C6O  H18  H   HCH3  0   0.255  -53.0112   3.3567  -16.3914
 C6O  H19  H   H     0   0.208  -48.5458  -0.3802  -17.6904
 C6O  H20  H   H     0   0.240  -48.1550   1.3352  -17.5640
 C6O  H21  H   H     0   0.203  -47.8864  -0.8893  -15.5386
 C6O  H22  H   H     0   0.251  -46.8458   0.4890  -15.8426
 C6O  H23  H   HCH3  0   0.232  -48.1427   1.5497  -12.6776
 C6O  H24  H   HCH3  0   0.190  -47.4898  -0.0555  -13.0313
 C6O  H25  H   HCH3  0   0.232  -46.6917   1.3942  -13.6673
 C6O  H26  H   H     0   0.196  -49.8290  -0.4080  -13.6878
 C6O  H27  H   H     0   0.226  -50.3853   1.2579  -13.8619
 C6O  H28  H   H     0   0.266  -51.5998   0.1807  -15.5596
 C6O  H29  H   H     0   0.233  -50.3641  -1.0122  -15.8678
 C6O  H30  H   HCR6  0   0.261  -49.6179   0.2505  -19.3420
 C6O  H31  H   HCR6  0   0.288  -51.0353   0.8164  -21.2101
 C6O  H32  H   HCR6  0   0.283  -55.5658   2.5710  -24.7114
 C6O  H33  H   HCH3  0   0.267  -55.1463   2.9223  -26.9735
 C6O  H34  H   HCH3  0   0.272  -54.9199   1.6911  -28.2116
 C6O  H35  H   HCH3  0   0.268  -55.8840   1.3393  -26.7825
 C6O  H36  H   HCR6  0   0.292  -52.7546  -0.3816  -32.2827
 C6O  H37  H   HCR6  0   0.276  -54.0729  -1.7734  -30.7019
 C6O  H38  H   HCR6  0   0.266  -54.0650  -1.2447  -28.2879
 C6O  H39  H   HNH1  0   0.413  -54.2706   2.6056  -20.6956
 C6O  C09  C   C     0   0.566  -49.3007  -1.7281  -21.2856

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
 C6O  F1   C41  single    1.335  0.020  1.335
 C6O  C43  C41  aromatic  1.380  0.020  1.380
 C6O  C43  C44  aromatic  1.387  0.020  1.387
 C6O  C41  C39  aromatic  1.385  0.020  1.385
 C6O  C44  C45  aromatic  1.387  0.020  1.387
 C6O  C39  CL1  single    1.721  0.020  1.721
 C6O  C39  C38  aromatic  1.392  0.020  1.392
 C6O  C45  C38  aromatic  1.391  0.020  1.391
 C6O  C38  C37  single    1.479  0.020  1.479
 C6O  C36  C35  single    1.495  0.020  1.495
 C6O  C37  C35  double    1.354  0.020  1.354
 C6O  C37  C02  single    1.453  0.020  1.453
 C6O  O01  C02  double    1.220  0.020  1.220
 C6O  C35  C34  single    1.431  0.020  1.431
 C6O  C02  N03  single    1.399  0.020  1.399
 C6O  C34  C33  aromatic  1.398  0.020  1.398
 C6O  C34  C14  aromatic  1.406  0.020  1.406
 C6O  N03  C04  single    1.471  0.020  1.471
 C6O  N03  C14  single    1.371  0.020  1.371
 C6O  C33  N32  aromatic  1.307  0.020  1.307
 C6O  C04  C13  single    1.538  0.020  1.538
 C6O  C04  C05  single    1.524  0.020  1.524
 C6O  C14  N15  aromatic  1.328  0.020  1.328
 C6O  C13  N08  single    1.454  0.020  1.454
 C6O  C05  C06  single    1.536  0.020  1.536
 C6O  N32  C16  aromatic  1.348  0.020  1.348
 C6O  N08  C07  single    1.453  0.020  1.453
 C6O  N08  C09  single    1.354  0.020  1.354
 C6O  N15  C16  aromatic  1.326  0.020  1.326
 C6O  C07  C06  single    1.531  0.020  1.531
 C6O  C16  N17  single    1.351  0.020  1.351
 C6O  C10  C11  single    1.518  0.020  1.518
 C6O  C10  C09  single    1.517  0.020  1.517
 C6O  C09  O12  double    1.225  0.020  1.225
 C6O  N17  C18  single    1.395  0.020  1.395
 C6O  C31  C18  aromatic  1.387  0.020  1.387
 C6O  C31  C30  aromatic  1.387  0.020  1.387
 C6O  C18  C19  aromatic  1.398  0.020  1.398
 C6O  C30  C22  aromatic  1.394  0.020  1.394
 C6O  C19  C20  aromatic  1.385  0.020  1.385
 C6O  C22  C20  aromatic  1.413  0.020  1.413
 C6O  C22  N23  single    1.397  0.020  1.397
 C6O  C20  C21  single    1.501  0.020  1.501
 C6O  C24  N23  single    1.450  0.020  1.450
 C6O  C24  C25  single    1.535  0.020  1.535
 C6O  N23  C29  single    1.451  0.020  1.451
 C6O  C25  N26  single    1.445  0.020  1.445
 C6O  N26  C27  single    1.442  0.020  1.442
 C6O  N26  C28  single    1.453  0.020  1.453
 C6O  C29  C28  single    1.529  0.020  1.529
 C6O  C11  H1   single    0.970  0.020  1.090
 C6O  C11  H2   single    0.970  0.020  1.090
 C6O  C11  H3   single    0.970  0.020  1.090
 C6O  C10  H4   single    0.970  0.020  1.090
 C6O  C10  H5   single    0.970  0.020  1.090
 C6O  C13  H6   single    0.970  0.020  1.090
 C6O  C13  H7   single    0.970  0.020  1.090
 C6O  C04  H8   single    0.970  0.020  1.090
 C6O  C05  H9   single    0.970  0.020  1.090
 C6O  C05  H10  single    0.970  0.020  1.090
 C6O  C06  H11  single    0.970  0.020  1.090
 C6O  C06  H12  single    0.970  0.020  1.090
 C6O  C07  H13  single    0.970  0.020  1.090
 C6O  C07  H14  single    0.970  0.020  1.090
 C6O  C19  H15  single    0.930  0.020  1.080
 C6O  C21  H16  single    0.970  0.020  1.090
 C6O  C21  H17  single    0.970  0.020  1.090
 C6O  C21  H18  single    0.970  0.020  1.090
 C6O  C24  H19  single    0.970  0.020  1.090
 C6O  C24  H20  single    0.970  0.020  1.090
 C6O  C25  H21  single    0.970  0.020  1.090
 C6O  C25  H22  single    0.970  0.020  1.090
 C6O  C27  H23  single    0.970  0.020  1.090
 C6O  C27  H24  single    0.970  0.020  1.090
 C6O  C27  H25  single    0.970  0.020  1.090
 C6O  C28  H26  single    0.970  0.020  1.090
 C6O  C28  H27  single    0.970  0.020  1.090
 C6O  C29  H28  single    0.970  0.020  1.090
 C6O  C29  H29  single    0.970  0.020  1.090
 C6O  C30  H30  single    0.930  0.020  1.080
 C6O  C31  H31  single    0.930  0.020  1.080
 C6O  C33  H32  single    0.930  0.020  1.080
 C6O  C36  H33  single    0.970  0.020  1.090
 C6O  C36  H34  single    0.970  0.020  1.090
 C6O  C36  H35  single    0.970  0.020  1.090
 C6O  C43  H36  single    0.930  0.020  1.080
 C6O  C44  H37  single    0.930  0.020  1.080
 C6O  C45  H38  single    0.930  0.020  1.080
 C6O  N17  H39  single    0.860  0.020  1.020

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
 C6O  N15  C14  N03  118.64  3.000
 C6O  N15  C14  C34  121.69  3.000
 C6O  N03  C14  C34  119.67  3.000
 C6O  H3   C11  H2   107.96  3.000
 C6O  H3   C11  H1   107.69  3.000
 C6O  H2   C11  H1   107.82  3.000
 C6O  H3   C11  C10  111.41  3.000
 C6O  H2   C11  C10  112.15  3.000
 C6O  H1   C11  C10  109.64  3.000
 C6O  H5   C10  H4   105.37  3.000
 C6O  H5   C10  C09  110.13  3.000
 C6O  H4   C10  C09  108.52  3.000
 C6O  H5   C10  C11  109.20  3.000
 C6O  H4   C10  C11  110.32  3.000
 C6O  C09  C10  C11  113.03  3.000
 C6O  H7   C13  H6   107.57  3.000
 C6O  H7   C13  N08  111.05  3.000
 C6O  H6   C13  N08  109.79  3.000
 C6O  H7   C13  C04  109.00  3.000
 C6O  H6   C13  C04  110.10  3.000
 C6O  N08  C13  C04  109.31  3.000
 C6O  O01  C02  N03  120.74  3.000
 C6O  N03  C02  C37  117.89  3.000
 C6O  O01  C02  C37  121.36  3.000
 C6O  H8   C04  N03  103.24  3.000
 C6O  H8   C04  C05  106.15  3.000
 C6O  N03  C04  C05  115.28  3.000
 C6O  H8   C04  C13  107.21  3.000
 C6O  C05  C04  C13  112.70  3.000
 C6O  N03  C04  C13  111.35  3.000
 C6O  H10  C05  H9   106.91  3.000
 C6O  H10  C05  C06  109.97  3.000
 C6O  H9   C05  C06  110.43  3.000
 C6O  H10  C05  C04  111.46  3.000
 C6O  H9   C05  C04  109.56  3.000
 C6O  C06  C05  C04  108.51  3.000
 C6O  H12  C06  H11  106.95  3.000
 C6O  H12  C06  C07  109.98  3.000
 C6O  H11  C06  C07  108.41  3.000
 C6O  H12  C06  C05  109.16  3.000
 C6O  H11  C06  C05  110.67  3.000
 C6O  C07  C06  C05  111.56  3.000
 C6O  H14  C07  H13  106.77  3.000
 C6O  H14  C07  N08  108.33  3.000
 C6O  H13  C07  N08  109.30  3.000
 C6O  H14  C07  C06  110.24  3.000
 C6O  H13  C07  C06  111.02  3.000
 C6O  N08  C07  C06  111.06  3.000
 C6O  N32  C16  N17  113.02  3.000
 C6O  N17  C16  N15  121.40  3.000
 C6O  N32  C16  N15  125.58  3.000
 C6O  N17  C18  C31  125.32  3.000
 C6O  C31  C18  C19  117.88  3.000
 C6O  N17  C18  C19  116.79  3.000
 C6O  H15  C19  C20  118.27  3.000
 C6O  H15  C19  C18  118.96  3.000
 C6O  C20  C19  C18  122.74  3.000
 C6O  C22  C20  C21  122.00  3.000
 C6O  C21  C20  C19  118.81  3.000
 C6O  C22  C20  C19  119.15  3.000
 C6O  H18  C21  H17  108.14  3.000
 C6O  H18  C21  H16  106.89  3.000
 C6O  H17  C21  H16  107.26  3.000
 C6O  H18  C21  C20  110.67  3.000
 C6O  H17  C21  C20  111.15  3.000
 C6O  H16  C21  C20  112.52  3.000
 C6O  N23  C22  C30  121.83  3.000
 C6O  N23  C22  C20  120.50  3.000
 C6O  C30  C22  C20  117.59  3.000
 C6O  H20  C24  H19  107.11  3.000
 C6O  H20  C24  N23  108.70  3.000
 C6O  H19  C24  N23  112.77  3.000
 C6O  H20  C24  C25  110.51  3.000
 C6O  H19  C24  C25  107.84  3.000
 C6O  N23  C24  C25  109.89  3.000
 C6O  H22  C25  H21  106.09  3.000
 C6O  H22  C25  N26  109.36  3.000
 C6O  H21  C25  N26  112.01  3.000
 C6O  H22  C25  C24  108.74  3.000
 C6O  H21  C25  C24  110.32  3.000
 C6O  N26  C25  C24  110.19  3.000
 C6O  H25  C27  H24  107.88  3.000
 C6O  H25  C27  H23  107.75  3.000
 C6O  H24  C27  H23  107.47  3.000
 C6O  H25  C27  N26  110.25  3.000
 C6O  H24  C27  N26  113.43  3.000
 C6O  H23  C27  N26  109.86  3.000
 C6O  H27  C28  H26  106.92  3.000
 C6O  H27  C28  N26  108.74  3.000
 C6O  H26  C28  N26  112.07  3.000
 C6O  H27  C28  C29  110.50  3.000
 C6O  H26  C28  C29  108.19  3.000
 C6O  N26  C28  C29  110.38  3.000
 C6O  H29  C29  H28  105.82  3.000
 C6O  H29  C29  N23  110.21  3.000
 C6O  H28  C29  N23  111.19  3.000
 C6O  H29  C29  C28  110.36  3.000
 C6O  H28  C29  C28  109.85  3.000
 C6O  N23  C29  C28  109.35  3.000
 C6O  H30  C30  C31  117.32  3.000
 C6O  H30  C30  C22  120.09  3.000
 C6O  C31  C30  C22  122.58  3.000
 C6O  H31  C31  C30  119.49  3.000
 C6O  H31  C31  C18  120.55  3.000
 C6O  C30  C31  C18  119.96  3.000
 C6O  H32  C33  N32  116.14  3.000
 C6O  H32  C33  C34  120.03  3.000
 C6O  N32  C33  C34  123.84  3.000
 C6O  C35  C34  C33  123.73  3.000
 C6O  C33  C34  C14  115.03  3.000
 C6O  C35  C34  C14  121.25  3.000
 C6O  C37  C35  C36  122.88  3.000
 C6O  C37  C35  C34  117.81  3.000
 C6O  C36  C35  C34  119.31  3.000
 C6O  H35  C36  H34  107.81  3.000
 C6O  H35  C36  H33  107.26  3.000
 C6O  H34  C36  H33  107.95  3.000
 C6O  H35  C36  C35  110.89  3.000
 C6O  H34  C36  C35  112.03  3.000
 C6O  H33  C36  C35  110.71  3.000
 C6O  C38  C37  C35  123.04  3.000
 C6O  C35  C37  C02  122.03  3.000
 C6O  C38  C37  C02  114.93  3.000
 C6O  C45  C38  C39  118.48  3.000
 C6O  C45  C38  C37  120.86  3.000
 C6O  C39  C38  C37  120.66  3.000
 C6O  CL1  C39  C41  119.06  3.000
 C6O  CL1  C39  C38  120.85  3.000
 C6O  C41  C39  C38  120.09  3.000
 C6O  F1   C41  C43  119.70  3.000
 C6O  C43  C41  C39  121.49  3.000
 C6O  F1   C41  C39  118.80  3.000
 C6O  H36  C43  C44  121.45  3.000
 C6O  H36  C43  C41  119.92  3.000
 C6O  C44  C43  C41  118.63  3.000
 C6O  H37  C44  C45  120.05  3.000
 C6O  H37  C44  C43  119.55  3.000
 C6O  C45  C44  C43  120.39  3.000
 C6O  H38  C45  C44  120.10  3.000
 C6O  H38  C45  C38  118.98  3.000
 C6O  C44  C45  C38  120.92  3.000
 C6O  C04  N03  C02  116.22  3.000
 C6O  C04  N03  C14  122.58  3.000
 C6O  C02  N03  C14  121.20  3.000
 C6O  C09  N08  C07  121.20  3.000
 C6O  C09  N08  C13  123.74  3.000
 C6O  C07  N08  C13  114.69  3.000
 C6O  C16  N15  C14  117.64  3.000
 C6O  H39  N17  C18  115.01  3.000
 C6O  H39  N17  C16  112.28  3.000
 C6O  C18  N17  C16  132.68  3.000
 C6O  C29  N23  C24  110.45  3.000
 C6O  C29  N23  C22  119.12  3.000
 C6O  C24  N23  C22  118.20  3.000
 C6O  C28  N26  C27  111.82  3.000
 C6O  C28  N26  C25  110.72  3.000
 C6O  C27  N26  C25  113.21  3.000
 C6O  C33  N32  C16  116.20  3.000
 C6O  O12  C09  N08  121.91  3.000
 C6O  O12  C09  C10  120.94  3.000
 C6O  N08  C09  C10  117.14  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
 C6O  CONST_01  N32  C33  C34  C14     0.00   0.0  0
 C6O  CONST_02  N32  C16  N15  C14     0.00   0.0  0
 C6O  CONST_03  C34  C33  N32  C16     0.00   0.0  0
 C6O  CONST_04  C34  C14  N15  C16     0.00   0.0  0
 C6O  CONST_05  C22  C30  C31  C18     0.00   0.0  0
 C6O  CONST_06  C22  C20  C19  C18     0.00   0.0  0
 C6O  CONST_07  C30  C31  C18  C19     0.00   0.0  0
 C6O  CONST_08  C30  C22  C20  C19     0.00   0.0  0
 C6O  CONST_09  C31  C18  C19  C20     0.00   0.0  0
 C6O  CONST_10  C31  C30  C22  C20     0.00   0.0  0
 C6O  CONST_11  N15  C14  C34  C33     0.00   0.0  0
 C6O  CONST_12  N15  C16  N32  C33     0.00   0.0  0
 C6O  CONST_13  C43  C41  C39  C38     0.00   0.0  0
 C6O  CONST_14  C43  C44  C45  C38     0.00   0.0  0
 C6O  CONST_15  C44  C43  C41  C39     0.00   0.0  0
 C6O  CONST_16  C44  C45  C38  C39     0.00   0.0  0
 C6O  CONST_17  C45  C44  C43  C41     0.00   0.0  0
 C6O  CONST_18  C45  C38  C39  C41     0.00   0.0  0
 C6O  CONST_19  N23  C22  C20  C19   180.00   0.0  0
 C6O  CONST_20  N23  C22  C30  C31   180.00   0.0  0
 C6O  CONST_21  C41  C39  C38  C37   180.00   0.0  0
 C6O  CONST_22  C44  C45  C38  C37   180.00   0.0  0
 C6O  CONST_23  C37  C02  N03  C14     0.00   0.0  0
 C6O  CONST_24  C37  C02  N03  C04   180.00   0.0  0
 C6O  CONST_25  N17  C16  N15  C14   180.00   0.0  0
 C6O  CONST_26  C21  C20  C19  C18   180.00   0.0  0
 C6O  CONST_27  N17  C18  C19  C20   180.00   0.0  0
 C6O  CONST_28  C30  C22  C20  C21   180.00   0.0  0
 C6O  CONST_29  N23  C22  C20  C21     0.00   0.0  0
 C6O  CONST_30  N17  C18  C31  C30   180.00   0.0  0
 C6O  CONST_31  N17  C16  N32  C33   180.00   0.0  0
 C6O  CONST_32  CL1  C39  C38  C37     0.00   0.0  0
 C6O  CONST_33  F1   C41  C39  C38   180.00   0.0  0
 C6O  CONST_34  CL1  C39  C41  C43   180.00   0.0  0
 C6O  CONST_35  F1   C41  C43  C44   180.00   0.0  0
 C6O  CONST_36  CL1  C39  C38  C45   180.00   0.0  0
 C6O  CONST_37  O01  C02  N03  C14   180.00   0.0  0
 C6O  CONST_38  O01  C02  N03  C04     0.00   0.0  0
 C6O  CONST_39  H32  C33  C34  C14   180.00   0.0  0
 C6O  CONST_40  H30  C30  C31  C18   180.00   0.0  0
 C6O  CONST_41  H31  C31  C18  C19   180.00   0.0  0
 C6O  CONST_42  H15  C19  C20  C22   180.00   0.0  0
 C6O  CONST_43  H38  C45  C38  C37     0.00   0.0  0
 C6O  CONST_44  H37  C44  C45  C38   180.00   0.0  0
 C6O  CONST_45  H36  C43  C41  C39   180.00   0.0  0
 C6O  CONST_46  C13  N08  C09  C10     0.00   0.0  0
 C6O  CONST_47  C07  N08  C09  C10   180.00   0.0  0
 C6O  CONST_48  O12  C09  N08  C13   180.00   0.0  0
 C6O  CONST_49  O12  C09  N08  C07     0.00   0.0  0
 C6O  Var_01    C06  C07  N08  C13    66.29  30.0  1
 C6O  Var_02    C39  C38  C37  C02   -77.75  30.0  2
 C6O  Var_03    C07  N08  C13  C04   -30.70  30.0  1
 C6O  Var_04    C07  C06  C05  C04   -28.13  30.0  1
 C6O  Var_05    N08  C07  C06  C05   -31.66  30.0  1
 C6O  Var_06    C24  N23  C22  C20  -159.63  30.0  2
 C6O  Var_07    C25  C24  N23  C22  -179.51  30.0  1
 C6O  Var_08    C28  C29  N23  C22  -149.35  30.0  1
 C6O  Var_09    C28  N26  C25  C24    67.07  30.0  1
 C6O  Var_10    C29  C28  N26  C25   -35.47  30.0  1
 C6O  Var_11    N26  C25  C24  N23   -28.07  30.0  1
 C6O  Var_12    N26  C28  C29  N23   -29.70  30.0  1
 C6O  Var_13    C31  C18  N17  C16    -0.31  30.0  2
 C6O  Var_14    N32  C16  N17  C18   177.34  30.0  1
 C6O  Var_15    H16  C21  C20  C19    94.31  30.0  2
 C6O  Var_16    H23  C27  N26  C25   177.95  30.0  3
 C6O  Var_17    H33  C36  C35  C34    55.57  30.0  3
 C6O  Var_18    N08  C09  C10  C11  -177.56  30.0  3
 C6O  Var_19    H1   C11  C10  C09  -178.20  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
 C6O  chir_01  C04  N03  C13  C05  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
 C6O  plan-1  C18  0.020
 C6O  plan-1  C19  0.020
 C6O  plan-1  C20  0.020
 C6O  plan-1  C21  0.020
 C6O  plan-1  C22  0.020
 C6O  plan-1  C30  0.020
 C6O  plan-1  C31  0.020
 C6O  plan-1  N17  0.020
 C6O  plan-1  N23  0.020
 C6O  plan-1  H15  0.020
 C6O  plan-1  H30  0.020
 C6O  plan-1  H31  0.020
 C6O  plan-2  C37  0.020
 C6O  plan-2  C38  0.020
 C6O  plan-2  C39  0.020
 C6O  plan-2  C41  0.020
 C6O  plan-2  C43  0.020
 C6O  plan-2  C44  0.020
 C6O  plan-2  C45  0.020
 C6O  plan-2  F1   0.020
 C6O  plan-2  CL1  0.020
 C6O  plan-2  H36  0.020
 C6O  plan-2  H37  0.020
 C6O  plan-2  H38  0.020
 C6O  plan-3  C14  0.020
 C6O  plan-3  C02  0.020
 C6O  plan-3  C04  0.020
 C6O  plan-3  C16  0.020
 C6O  plan-3  C33  0.020
 C6O  plan-3  C34  0.020
 C6O  plan-3  C35  0.020
 C6O  plan-3  C36  0.020
 C6O  plan-3  C37  0.020
 C6O  plan-3  C38  0.020
 C6O  plan-3  N03  0.020
 C6O  plan-3  N15  0.020
 C6O  plan-3  N17  0.020
 C6O  plan-3  N32  0.020
 C6O  plan-3  O01  0.020
 C6O  plan-3  H32  0.020
 C6O  plan-4  C10  0.020
 C6O  plan-4  C13  0.020
 C6O  plan-4  C07  0.020
 C6O  plan-4  N08  0.020
 C6O  plan-4  O12  0.020
 C6O  plan-4  C09  0.020

