# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri May 29 20:15:55 2020
#   Inital geometry file: a 213 line input string
#   Ligand name: 2-{8-fluoro-2-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(4-methylpiperazin-1-yl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridin-3-yl)phenyl]-1-oxo-1,2,3,4-tetrahydroisoquinolin-6-yl}-2-methylpropanenitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CC1)c2ccc(NC3=CC(=CN(C)C3=O)c4cccc(N5CCc6cc(cc(F)c6C5=O)C(C)(C)C#N)c4CO)nc2
#
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
 3P0  3P0  2-{8-fluoro-2-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(4-methylpiperazin-1-yl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridin-3-yl)phenyl]-1-oxo-1,2,3,4-tetrahydroisoquinolin-6-yl}-2-methylpropanenitrile  ligand  85  47  .  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_3P0
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
 3P0  C1   C  CR6   0   0.112    2.6979   0.9086   0.6414
 3P0  C2   C  CR16  0  -0.196    1.5402   0.8245  -0.0725
 3P0  C3   C  CR6   0  -0.109    0.7591   1.9735  -0.3444
 3P0  C4   C  CR16  0   0.037    1.2250   3.1689   0.0982
 3P0  C5   C  CR6   0   0.541    3.1619   2.1877   1.1497
 3P0  N6   N  NR6   0  -0.509    2.3820   3.2741   0.8007
 3P0  N7   N  NH1   0  -0.733    3.4321  -0.2191   0.9913
 3P0  C8   C  CR6   0   0.032   -0.4912   1.8963  -1.1369
 3P0  C9   C  CR16  0  -0.264   -0.4762   2.3277  -2.4598
 3P0  C10  C  CR16  0  -0.237   -1.6250   2.2774  -3.2345
 3P0  C11  C  CR16  0  -0.246   -2.8001   1.7938  -2.6856
 3P0  C12  C  CR6   0   0.318   -2.8236   1.3650  -1.3649
 3P0  C13  C  CR6   0   0.052   -1.6734   1.3962  -0.5764
 3P0  N14  N  NT    0  -0.607   -4.0622   0.9278  -0.8202
 3P0  C15  C  CH2   0  -0.284   -4.8896   1.8848  -0.0897
 3P0  C16  C  CH2   0  -0.499   -6.3444   1.6870  -0.4571
 3P0  C17  C  C     0   0.537   -4.4252  -0.3657  -0.9903
 3P0  C18  C  CR6   0  -0.313   -5.7651  -0.7282  -0.4483
 3P0  C19  C  CR6   0   0.167   -6.7309   0.2599  -0.2185
 3P0  C20  C  CR16  0  -0.371   -7.9993  -0.0871   0.2125
 3P0  C21  C  CR6   0   0.236   -8.3459  -1.4176   0.4327
 3P0  C22  C  CR16  0  -0.502   -7.3923  -2.4028   0.2267
 3P0  C23  C  CR6   0   0.612   -6.1290  -2.0458  -0.2050
 3P0  O24  O  O     0  -0.419   -3.7094  -1.1685  -1.5669
 3P0  C25  C  CH2   0  -0.267   -1.7257   0.9972   0.8712
 3P0  O26  O  OH1   0  -0.629   -2.0051   2.1607   1.6223
 3P0  C27  C  CH3   0  -0.492    2.8227   4.5799   1.2734
 3P0  O28  O  O     0  -0.447    4.1670   2.3353   1.8375
 3P0  C29  C  CR6   0   0.469    4.7650  -0.4182   0.7033
 3P0  C30  C  CR16  0  -0.320    5.4875   0.4248  -0.1534
 3P0  C31  C  CR16  0  -0.186    6.8150   0.1497  -0.3799
 3P0  C32  C  CR6   0   0.267    7.4251  -0.9679   0.2075
 3P0  C33  C  CR16  0  -0.127    6.6025  -1.7538   1.0068
 3P0  N34  N  N     0  -0.431    5.3241  -1.4800   1.2597
 3P0  N35  N  NT    0  -0.511    8.7851  -1.2283  -0.0062
 3P0  C36  C  CH2   0  -0.290    9.1854  -1.3866  -1.3982
 3P0  C37  C  CH2   0  -0.268   10.6952  -1.3424  -1.5225
 3P0  N38  N  NT    0  -0.392   11.3074  -2.3590  -0.6928
 3P0  C39  C  CH2   0  -0.266   10.9148  -2.1737   0.6881
 3P0  C40  C  CH2   0  -0.301    9.4053  -2.2304   0.8363
 3P0  C41  C  CT    0  -0.288   -9.7342  -1.7643   0.9619
 3P0  C42  C  CSP   0   0.128  -10.7239  -1.0043   0.1879
 3P0  C43  C  CH3   0  -0.639  -10.0908  -3.2493   0.8265
 3P0  C44  C  CH3   0  -0.592   -9.8378  -1.3383   2.4381
 3P0  N45  N  NS    0  -0.197  -11.5178  -0.4221  -0.4074
 3P0  C46  C  CH3   0  -0.497   12.7441  -2.3780  -0.8423
 3P0  F47  F  F     0  -0.279   -5.2451  -3.0316  -0.3660
 3P0  H1   H  HCR6  0   0.252    1.2099  -0.1415  -0.4373
 3P0  H2   H  HCR6  0   0.269    0.6941   4.0929  -0.0798
 3P0  H3   H  HNH1  0   0.367    2.9216  -1.0417   1.2721
 3P0  H4   H  HCR6  0   0.235    0.4461   2.7046  -2.8832
 3P0  H5   H  HCR6  0   0.243   -1.6041   2.6149  -4.2621
 3P0  H6   H  HCR6  0   0.239   -3.7074   1.7577  -3.2750
 3P0  H7   H  HCH2  0   0.242   -4.7476   1.7705   0.9882
 3P0  H8   H  HCH2  0   0.262   -4.5617   2.8869  -0.3577
 3P0  H9   H  HCH2  0   0.256   -6.9684   2.3568   0.1342
 3P0  H10  H  HCH2  0   0.260   -6.5001   1.9452  -1.5092
 3P0  H11  H  HCR6  0   0.241   -8.7244   0.7016   0.3783
 3P0  H12  H  HCR6  0   0.253   -7.6030  -3.4499   0.3941
 3P0  H13  H  HCH2  0   0.210   -2.4880   0.2271   1.0226
 3P0  H14  H  HCH2  0   0.215   -0.7714   0.5515   1.1707
 3P0  H15  H  HOH1  0   0.429   -2.0959   1.8987   2.5440
 3P0  H16  H  HCH3  0   0.255    3.8177   4.8036   0.8957
 3P0  H17  H  HCH3  0   0.225    2.1314   5.3355   0.9140
 3P0  H18  H  HCH3  0   0.256    2.8444   4.6094   2.3609
 3P0  H19  H  HCR6  0   0.238    5.0199   1.2658  -0.6461
 3P0  H20  H  HCR6  0   0.229    7.3868   0.8091  -1.0209
 3P0  H21  H  HCR6  0   0.234    6.9825  -2.6515   1.4809
 3P0  H22  H  HCH2  0   0.208    8.8114  -2.3374  -1.8085
 3P0  H23  H  HCH2  0   0.225    8.7627  -0.5837  -2.0013
 3P0  H24  H  HCH2  0   0.220   10.9687  -1.5175  -2.5659
 3P0  H25  H  HCH2  0   0.186   11.0503  -0.3309  -1.2573
 3P0  H27  H  HCH2  0   0.220   11.3560  -2.9667   1.2966
 3P0  H28  H  HCH2  0   0.190   11.2798  -1.2123   1.0910
 3P0  H29  H  HCH2  0   0.237    9.1495  -2.0344   1.8791
 3P0  H30  H  HCH2  0   0.201    9.0560  -3.2472   0.5968
 3P0  H31  H  HCH3  0   0.237   -9.4356  -3.8513   1.4549
 3P0  H32  H  HCH3  0   0.258  -11.1130  -3.4166   1.1615
 3P0  H33  H  HCH3  0   0.254  -10.0041  -3.5950  -0.2028
 3P0  H34  H  HCH3  0   0.247   -9.6327  -0.2770   2.5677
 3P0  H35  H  HCH3  0   0.242  -10.8326  -1.5516   2.8287
 3P0  H36  H  HCH3  0   0.240   -9.1100  -1.9030   3.0199
 3P0  H37  H  HCH3  0   0.184   13.2249  -1.4332  -0.5428
 3P0  H38  H  HCH3  0   0.223   13.1722  -3.1766  -0.2345
 3P0  H39  H  HCH3  0   0.221   13.0093  -2.5704  -1.8830

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
 3P0  C46  N38  single    1.445  0.020  1.445
 3P0  C37  N38  single    1.448  0.020  1.448
 3P0  C37  C36  single    1.516  0.020  1.516
 3P0  N38  C39  single    1.448  0.020  1.448
 3P0  C36  N35  single    1.457  0.020  1.457
 3P0  C39  C40  single    1.518  0.020  1.518
 3P0  N35  C40  single    1.449  0.020  1.449
 3P0  N35  C32  single    1.401  0.020  1.401
 3P0  C31  C32  aromatic  1.402  0.020  1.402
 3P0  C31  C30  aromatic  1.375  0.020  1.375
 3P0  C32  C33  aromatic  1.390  0.020  1.390
 3P0  C30  C29  aromatic  1.402  0.020  1.402
 3P0  C33  N34  aromatic  1.332  0.020  1.332
 3P0  C29  N34  aromatic  1.323  0.020  1.323
 3P0  C29  N7   single    1.378  0.020  1.378
 3P0  N7   C1   single    1.390  0.020  1.390
 3P0  C1   C2   double    1.363  0.020  1.363
 3P0  C1   C5   single    1.452  0.020  1.452
 3P0  O28  C5   double    1.227  0.020  1.227
 3P0  C2   C3   single    1.416  0.020  1.416
 3P0  C5   N6   single    1.382  0.020  1.382
 3P0  N6   C4   single    1.358  0.020  1.358
 3P0  N6   C27  single    1.457  0.020  1.457
 3P0  C3   C4   double    1.357  0.020  1.357
 3P0  C3   C8   single    1.482  0.020  1.482
 3P0  C9   C8   aromatic  1.392  0.020  1.392
 3P0  C9   C10  aromatic  1.387  0.020  1.387
 3P0  C8   C13  aromatic  1.401  0.020  1.401
 3P0  C10  C11  aromatic  1.384  0.020  1.384
 3P0  C13  C25  single    1.502  0.020  1.502
 3P0  C13  C12  aromatic  1.395  0.020  1.395
 3P0  C25  O26  single    1.413  0.020  1.413
 3P0  C11  C12  aromatic  1.389  0.020  1.389
 3P0  C12  N14  single    1.422  0.020  1.422
 3P0  C15  N14  single    1.461  0.020  1.461
 3P0  C15  C16  single    1.513  0.020  1.513
 3P0  N14  C17  single    1.354  0.020  1.354
 3P0  C16  C19  single    1.498  0.020  1.498
 3P0  C17  O24  double    1.220  0.020  1.220
 3P0  C17  C18  single    1.490  0.020  1.490
 3P0  C19  C18  aromatic  1.401  0.020  1.401
 3P0  C19  C20  aromatic  1.384  0.020  1.384
 3P0  C18  C23  aromatic  1.388  0.020  1.388
 3P0  C20  C21  aromatic  1.392  0.020  1.392
 3P0  C23  F47  single    1.334  0.020  1.334
 3P0  C23  C22  aromatic  1.382  0.020  1.382
 3P0  C21  C22  aromatic  1.386  0.020  1.386
 3P0  C21  C41  single    1.526  0.020  1.526
 3P0  N45  C42  triple    1.150  0.020  1.150
 3P0  C42  C41  single    1.468  0.020  1.468
 3P0  C44  C41  single    1.540  0.020  1.540
 3P0  C41  C43  single    1.533  0.020  1.533
 3P0  C2   H1   single    0.930  0.020  1.080
 3P0  C4   H2   single    0.930  0.020  1.080
 3P0  N7   H3   single    0.860  0.020  1.020
 3P0  C9   H4   single    0.930  0.020  1.080
 3P0  C10  H5   single    0.930  0.020  1.080
 3P0  C11  H6   single    0.930  0.020  1.080
 3P0  C15  H7   single    0.970  0.020  1.090
 3P0  C15  H8   single    0.970  0.020  1.090
 3P0  C16  H9   single    0.970  0.020  1.090
 3P0  C16  H10  single    0.970  0.020  1.090
 3P0  C20  H11  single    0.930  0.020  1.080
 3P0  C22  H12  single    0.930  0.020  1.080
 3P0  C25  H13  single    0.970  0.020  1.090
 3P0  C25  H14  single    0.970  0.020  1.090
 3P0  O26  H15  single    0.850  0.020  0.980
 3P0  C27  H16  single    0.970  0.020  1.090
 3P0  C27  H17  single    0.970  0.020  1.090
 3P0  C27  H18  single    0.970  0.020  1.090
 3P0  C30  H19  single    0.930  0.020  1.080
 3P0  C31  H20  single    0.930  0.020  1.080
 3P0  C33  H21  single    0.930  0.020  1.080
 3P0  C36  H22  single    0.970  0.020  1.090
 3P0  C36  H23  single    0.970  0.020  1.090
 3P0  C37  H24  single    0.970  0.020  1.090
 3P0  C37  H25  single    0.970  0.020  1.090
 3P0  C39  H27  single    0.970  0.020  1.090
 3P0  C39  H28  single    0.970  0.020  1.090
 3P0  C40  H29  single    0.970  0.020  1.090
 3P0  C40  H30  single    0.970  0.020  1.090
 3P0  C43  H31  single    0.970  0.020  1.090
 3P0  C43  H32  single    0.970  0.020  1.090
 3P0  C43  H33  single    0.970  0.020  1.090
 3P0  C44  H34  single    0.970  0.020  1.090
 3P0  C44  H35  single    0.970  0.020  1.090
 3P0  C44  H36  single    0.970  0.020  1.090
 3P0  C46  H37  single    0.970  0.020  1.090
 3P0  C46  H38  single    0.970  0.020  1.090
 3P0  C46  H39  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
 3P0  N7   C1   C5   117.22  3.000
 3P0  C5   C1   C2   120.61  3.000
 3P0  N7   C1   C2   122.03  3.000
 3P0  H1   C2   C3   119.37  3.000
 3P0  H1   C2   C1   119.35  3.000
 3P0  C3   C2   C1   121.28  3.000
 3P0  C8   C3   C4   120.65  3.000
 3P0  C8   C3   C2   121.72  3.000
 3P0  C4   C3   C2   117.57  3.000
 3P0  H2   C4   N6   115.96  3.000
 3P0  H2   C4   C3   122.06  3.000
 3P0  N6   C4   C3   121.97  3.000
 3P0  O28  C5   N6   120.62  3.000
 3P0  N6   C5   C1   115.06  3.000
 3P0  O28  C5   C1   124.33  3.000
 3P0  C27  N6   C5   116.86  3.000
 3P0  C27  N6   C4   119.67  3.000
 3P0  C5   N6   C4   123.41  3.000
 3P0  H3   N7   C29  115.48  3.000
 3P0  H3   N7   C1   117.68  3.000
 3P0  C29  N7   C1   125.12  3.000
 3P0  C13  C8   C9   120.02  3.000
 3P0  C13  C8   C3   121.10  3.000
 3P0  C9   C8   C3   118.88  3.000
 3P0  H4   C9   C10  120.00  3.000
 3P0  H4   C9   C8   119.27  3.000
 3P0  C10  C9   C8   120.73  3.000
 3P0  H5   C10  C11  120.14  3.000
 3P0  H5   C10  C9   120.22  3.000
 3P0  C11  C10  C9   119.64  3.000
 3P0  H6   C11  C12  119.56  3.000
 3P0  H6   C11  C10  120.48  3.000
 3P0  C12  C11  C10  119.96  3.000
 3P0  N14  C12  C13  120.57  3.000
 3P0  N14  C12  C11  118.30  3.000
 3P0  C13  C12  C11  121.11  3.000
 3P0  C25  C13  C12  120.67  3.000
 3P0  C12  C13  C8   118.53  3.000
 3P0  C25  C13  C8   120.65  3.000
 3P0  C17  N14  C15  122.46  3.000
 3P0  C17  N14  C12  118.62  3.000
 3P0  C15  N14  C12  118.91  3.000
 3P0  H8   C15  H7   107.46  3.000
 3P0  H8   C15  C16  110.51  3.000
 3P0  H7   C15  C16  110.52  3.000
 3P0  H8   C15  N14  108.03  3.000
 3P0  H7   C15  N14  110.55  3.000
 3P0  C16  C15  N14  109.72  3.000
 3P0  H10  C16  H9   107.16  3.000
 3P0  H10  C16  C19  109.95  3.000
 3P0  H9   C16  C19  110.58  3.000
 3P0  H10  C16  C15  109.83  3.000
 3P0  H9   C16  C15  109.78  3.000
 3P0  C19  C16  C15  109.51  3.000
 3P0  O24  C17  C18  122.63  3.000
 3P0  C18  C17  N14  115.32  3.000
 3P0  O24  C17  N14  122.04  3.000
 3P0  C23  C18  C19  117.39  3.000
 3P0  C23  C18  C17  122.02  3.000
 3P0  C19  C18  C17  120.53  3.000
 3P0  C20  C19  C18  120.41  3.000
 3P0  C20  C19  C16  121.67  3.000
 3P0  C18  C19  C16  117.91  3.000
 3P0  H11  C20  C21  120.30  3.000
 3P0  H11  C20  C19  118.57  3.000
 3P0  C21  C20  C19  121.13  3.000
 3P0  C41  C21  C22  121.06  3.000
 3P0  C41  C21  C20  119.90  3.000
 3P0  C22  C21  C20  118.97  3.000
 3P0  H12  C22  C23  118.47  3.000
 3P0  H12  C22  C21  122.09  3.000
 3P0  C23  C22  C21  119.44  3.000
 3P0  F47  C23  C22  116.91  3.000
 3P0  C22  C23  C18  122.65  3.000
 3P0  F47  C23  C18  120.43  3.000
 3P0  H14  C25  H13  106.43  3.000
 3P0  H14  C25  O26  111.23  3.000
 3P0  H13  C25  O26  111.61  3.000
 3P0  H14  C25  C13  109.96  3.000
 3P0  H13  C25  C13  110.15  3.000
 3P0  O26  C25  C13  107.48  3.000
 3P0  H15  O26  C25  107.67  3.000
 3P0  H18  C27  H17  108.95  3.000
 3P0  H18  C27  H16  108.86  3.000
 3P0  H17  C27  H16  108.94  3.000
 3P0  H18  C27  N6   110.77  3.000
 3P0  H17  C27  N6   108.90  3.000
 3P0  H16  C27  N6   110.39  3.000
 3P0  N34  C29  C30  121.45  3.000
 3P0  N34  C29  N7   115.90  3.000
 3P0  C30  C29  N7   122.63  3.000
 3P0  H19  C30  C31  119.89  3.000
 3P0  H19  C30  C29  121.54  3.000
 3P0  C31  C30  C29  118.55  3.000
 3P0  H20  C31  C32  120.24  3.000
 3P0  H20  C31  C30  119.05  3.000
 3P0  C32  C31  C30  120.71  3.000
 3P0  N35  C32  C33  123.84  3.000
 3P0  C33  C32  C31  115.72  3.000
 3P0  N35  C32  C31  120.43  3.000
 3P0  H21  C33  N34  115.08  3.000
 3P0  H21  C33  C32  120.80  3.000
 3P0  N34  C33  C32  124.12  3.000
 3P0  C33  N34  C29  119.41  3.000
 3P0  C40  N35  C36  111.27  3.000
 3P0  C40  N35  C32  117.09  3.000
 3P0  C36  N35  C32  115.63  3.000
 3P0  H23  C36  H22  107.35  3.000
 3P0  H23  C36  C37  108.64  3.000
 3P0  H22  C36  C37  109.45  3.000
 3P0  H23  C36  N35  110.01  3.000
 3P0  H22  C36  N35  110.89  3.000
 3P0  C37  C36  N35  110.42  3.000
 3P0  H25  C37  H24  107.19  3.000
 3P0  H25  C37  N38  111.68  3.000
 3P0  H24  C37  N38  109.19  3.000
 3P0  H25  C37  C36  109.11  3.000
 3P0  H24  C37  C36  108.85  3.000
 3P0  N38  C37  C36  110.71  3.000
 3P0  C46  N38  C39  111.72  3.000
 3P0  C39  N38  C37  110.00  3.000
 3P0  C46  N38  C37  111.74  3.000
 3P0  H28  C39  H27  107.17  3.000
 3P0  H28  C39  C40  109.00  3.000
 3P0  H27  C39  C40  108.67  3.000
 3P0  H28  C39  N38  111.71  3.000
 3P0  H27  C39  N38  109.20  3.000
 3P0  C40  C39  N38  110.98  3.000
 3P0  H30  C40  H29  107.41  3.000
 3P0  H30  C40  C39  109.19  3.000
 3P0  H29  C40  C39  108.64  3.000
 3P0  H30  C40  N35  112.11  3.000
 3P0  H29  C40  N35  109.33  3.000
 3P0  C39  C40  N35  110.07  3.000
 3P0  C44  C41  C43  109.69  3.000
 3P0  C43  C41  C42  107.34  3.000
 3P0  C44  C41  C42  108.47  3.000
 3P0  C43  C41  C21  113.65  3.000
 3P0  C44  C41  C21  109.33  3.000
 3P0  C42  C41  C21  108.23  3.000
 3P0  N45  C42  C41  180.00  3.000
 3P0  H33  C43  H32  108.47  3.000
 3P0  H33  C43  H31  108.78  3.000
 3P0  H32  C43  H31  107.60  3.000
 3P0  H33  C43  C41  111.86  3.000
 3P0  H32  C43  C41  109.88  3.000
 3P0  H31  C43  C41  110.15  3.000
 3P0  H36  C44  H35  108.48  3.000
 3P0  H36  C44  H34  108.41  3.000
 3P0  H35  C44  H34  108.67  3.000
 3P0  H36  C44  C41  108.88  3.000
 3P0  H35  C44  C41  110.54  3.000
 3P0  H34  C44  C41  111.78  3.000
 3P0  H39  C46  H38  107.87  3.000
 3P0  H39  C46  H37  107.73  3.000
 3P0  H38  C46  H37  107.76  3.000
 3P0  H39  C46  N38  110.04  3.000
 3P0  H38  C46  N38  110.01  3.000
 3P0  H37  C46  N38  113.24  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
 3P0  CONST_01  C11  C10  C9   C8      0.00   0.0  0
 3P0  CONST_02  C11  C12  C13  C8      0.00   0.0  0
 3P0  CONST_03  C12  C13  C8   C9      0.00   0.0  0
 3P0  CONST_04  C12  C11  C10  C9      0.00   0.0  0
 3P0  CONST_05  C13  C8   C9   C10     0.00   0.0  0
 3P0  CONST_06  C13  C12  C11  C10     0.00   0.0  0
 3P0  CONST_07  C21  C20  C19  C18     0.00   0.0  0
 3P0  CONST_08  C21  C22  C23  C18     0.00   0.0  0
 3P0  CONST_09  C22  C23  C18  C19     0.00   0.0  0
 3P0  CONST_10  C22  C21  C20  C19     0.00   0.0  0
 3P0  CONST_11  C23  C18  C19  C20     0.00   0.0  0
 3P0  CONST_12  C23  C22  C21  C20     0.00   0.0  0
 3P0  CONST_13  C32  C31  C30  C29     0.00   0.0  0
 3P0  CONST_14  C32  C33  N34  C29     0.00   0.0  0
 3P0  CONST_15  C33  C32  C31  C30     0.00   0.0  0
 3P0  CONST_16  C33  N34  C29  C30     0.00   0.0  0
 3P0  CONST_17  N34  C33  C32  C31     0.00   0.0  0
 3P0  CONST_18  N34  C29  C30  C31     0.00   0.0  0
 3P0  CONST_19  C10  C9   C8   C3    180.00   0.0  0
 3P0  CONST_20  C12  C13  C8   C3    180.00   0.0  0
 3P0  CONST_21  N14  C12  C13  C8    180.00   0.0  0
 3P0  CONST_22  N14  C12  C11  C10   180.00   0.0  0
 3P0  CONST_23  N35  C32  C31  C30   180.00   0.0  0
 3P0  CONST_24  N35  C32  C33  N34   180.00   0.0  0
 3P0  CONST_25  C4   N6   C5   C1      0.00   0.0  0
 3P0  CONST_26  C18  C17  N14  C12   180.00   0.0  0
 3P0  CONST_27  C18  C17  N14  C15     0.00   0.0  0
 3P0  CONST_28  C25  C13  C8   C3      0.00   0.0  0
 3P0  CONST_29  C31  C30  C29  N7    180.00   0.0  0
 3P0  CONST_30  C33  N34  C29  N7    180.00   0.0  0
 3P0  CONST_31  C25  C13  C8   C9    180.00   0.0  0
 3P0  CONST_32  C25  C13  C12  C11   180.00   0.0  0
 3P0  CONST_33  C25  C13  C12  N14     0.00   0.0  0
 3P0  CONST_34  F47  C23  C18  C17     0.00   0.0  0
 3P0  CONST_35  F47  C23  C18  C19   180.00   0.0  0
 3P0  CONST_36  C41  C21  C20  C19   180.00   0.0  0
 3P0  CONST_37  F47  C23  C22  C21   180.00   0.0  0
 3P0  CONST_38  C41  C21  C22  C23   180.00   0.0  0
 3P0  CONST_39  C30  C29  N7   C1      0.00   0.0  0
 3P0  CONST_40  N34  C29  N7   C1    180.00   0.0  0
 3P0  CONST_43  C27  N6   C5   C1    180.00   0.0  0
 3P0  CONST_44  O28  C5   N6   C4    180.00   0.0  0
 3P0  CONST_45  O24  C17  N14  C12     0.00   0.0  0
 3P0  CONST_46  O24  C17  N14  C15   180.00   0.0  0
 3P0  CONST_47  H4   C9   C8   C3      0.00   0.0  0
 3P0  CONST_48  H5   C10  C9   C8    180.00   0.0  0
 3P0  CONST_49  H6   C11  C10  C9    180.00   0.0  0
 3P0  CONST_50  H11  C20  C19  C16     0.00   0.0  0
 3P0  CONST_51  H12  C22  C23  C18   180.00   0.0  0
 3P0  CONST_52  H20  C31  C30  C29   180.00   0.0  0
 3P0  CONST_53  H21  C33  N34  C29   180.00   0.0  0
 3P0  CONST_54  H19  C30  C31  C32   180.00   0.0  0
 3P0  CONST_55  O28  C5   N6   C27     0.00   0.0  0
 3P0  Var_01    C9   C8   C3   C2   -103.53  30.0  2
 3P0  Var_02    C15  N14  C12  C11   -93.99  30.0  2
 3P0  Var_03    C16  C15  N14  C12   138.94  30.0  1
 3P0  Var_04    C19  C16  C15  N14    54.83  30.0  1
 3P0  Var_05    C19  C18  C17  N14    20.99  30.0  1
 3P0  Var_06    C18  C19  C16  C15   -34.42  30.0  1
 3P0  Var_07    C36  N35  C32  C31   -57.89  30.0  2
 3P0  Var_08    C37  C36  N35  C32   166.96  30.0  1
 3P0  Var_09    C39  C40  N35  C32  -167.70  30.0  1
 3P0  Var_10    N38  C37  C36  N35    56.93  30.0  1
 3P0  Var_11    N38  C39  C40  N35   -57.37  30.0  1
 3P0  Var_12    C39  N38  C37  C36   -58.00  30.0  1
 3P0  Var_13    C40  C39  N38  C37    58.32  30.0  1
 3P0  Var_14    O26  C25  C13  C8     85.29  30.0  2
 3P0  Var_15    C42  C41  C21  C20    46.57  30.0  2
 3P0  Var_16    H16  C27  N6   C4   -122.99  30.0  3
 3P0  Var_17    H37  C46  N38  C37    61.44  30.0  3
 3P0  Var_18    H34  C44  C41  C21    57.21  30.0  3
 3P0  Var_19    H31  C43  C41  C21    65.27  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
 3P0  plan-1  C1   0.020
 3P0  plan-1  C2   0.020
 3P0  plan-1  C3   0.020
 3P0  plan-1  C4   0.020
 3P0  plan-1  C5   0.020
 3P0  plan-1  N6   0.020
 3P0  plan-1  N7   0.020
 3P0  plan-1  C8   0.020
 3P0  plan-1  C27  0.020
 3P0  plan-1  O28  0.020
 3P0  plan-1  H1   0.020
 3P0  plan-1  H2   0.020
 3P0  plan-2  C3   0.020
 3P0  plan-2  C8   0.020
 3P0  plan-2  C9   0.020
 3P0  plan-2  C10  0.020
 3P0  plan-2  C11  0.020
 3P0  plan-2  C12  0.020
 3P0  plan-2  C13  0.020
 3P0  plan-2  N14  0.020
 3P0  plan-2  C25  0.020
 3P0  plan-2  H4   0.020
 3P0  plan-2  H5   0.020
 3P0  plan-2  H6   0.020
 3P0  plan-3  C16  0.020
 3P0  plan-3  C17  0.020
 3P0  plan-3  C18  0.020
 3P0  plan-3  C19  0.020
 3P0  plan-3  C20  0.020
 3P0  plan-3  C21  0.020
 3P0  plan-3  C22  0.020
 3P0  plan-3  C23  0.020
 3P0  plan-3  C41  0.020
 3P0  plan-3  F47  0.020
 3P0  plan-3  H11  0.020
 3P0  plan-3  H12  0.020
 3P0  plan-4  N7   0.020
 3P0  plan-4  C29  0.020
 3P0  plan-4  C30  0.020
 3P0  plan-4  C31  0.020
 3P0  plan-4  C32  0.020
 3P0  plan-4  C33  0.020
 3P0  plan-4  N34  0.020
 3P0  plan-4  N35  0.020
 3P0  plan-4  H19  0.020
 3P0  plan-4  H20  0.020
 3P0  plan-4  H21  0.020
 3P0  plan-5  C1   0.020
 3P0  plan-5  N7   0.020
 3P0  plan-5  C29  0.020
 3P0  plan-5  H3   0.020
 3P0  plan-6  C12  0.020
 3P0  plan-6  N14  0.020
 3P0  plan-6  C15  0.020
 3P0  plan-6  C17  0.020
 3P0  plan-6  C18  0.020
 3P0  plan-6  O24  0.020

