# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 03:20:27 2020
#   Inital geometry file: a 191 line input string
#   Ligand name: N-(2-chloro-6-methylphenyl)-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-4-{[2-(propanoylamino)phenyl]amino}pyrimidine-5-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)Nc1ccccc1Nc2nc(Nc3ccc(cc3)N4CCN(C)CC4)ncc2C(=O)Nc5c(C)cccc5Cl
#
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
 HVY  HVY  N-(2-chloro-6-methylphenyl)-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-4-{[2-(propanoylamino)phenyl]amino}pyrimidine-5-carboxamide  ligand  78  43  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_HVY
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
 HVY  C4   C   CH3   0  -0.529  11.3153   0.5518  -0.4437
 HVY  C5   C   CH2   0  -0.322   9.9375   0.1546   1.5157
 HVY  C6   C   CH2   0  -0.320   8.6256   0.8300   1.1299
 HVY  C7   C   CR6   0   0.355   6.4426   0.2734   0.2185
 HVY  O2   O   O     0  -0.467  -6.2057   2.8396  -1.1392
 HVY  O3   O   O     0  -0.489  -3.4402  -0.8210  -0.9149
 HVY  C8   C   CR16  0  -0.327   5.5296  -0.6110  -0.3727
 HVY  C9   C   CR16  0  -0.282   4.1933  -0.2930  -0.5388
 HVY  C10  C   CR6   0   0.327   3.6987   0.9352  -0.0980
 HVY  C11  C   CR6   0   0.617   1.2274   0.6627  -0.3503
 HVY  C12  C   CR16  0  -0.012   0.0957  -1.2749  -0.4227
 HVY  C13  C   CR6   0  -0.290  -1.1235  -0.6241  -0.4696
 HVY  C14  C   CR6   0   0.572  -1.0416   0.8025  -0.5064
 HVY  C15  C   CR6   0   0.323  -2.3948   2.8928  -0.4370
 HVY  C16  C   CR16  0  -0.308  -1.4610   3.8866  -0.7286
 HVY  C17  C   CR16  0  -0.253  -1.8031   5.2231  -0.5873
 HVY  C18  C   CR16  0  -0.277  -3.0697   5.5914  -0.1574
 HVY  C19  C   CR16  0  -0.274  -3.9995   4.6087   0.1461
 HVY  C20  C   CR6   0   0.255  -3.6721   3.2676   0.0164
 HVY  C21  C   C     0   0.541  -5.8054   2.0905  -0.2690
 HVY  C22  C   CH2   0  -0.590  -6.5707   0.8740   0.2035
 HVY  C23  C   CH3   0  -0.657  -8.0421   0.9028  -0.1686
 HVY  C24  C   C     0   0.562  -2.4169  -1.3265  -0.4588
 HVY  C25  C   CR6   0   0.341  -3.6614  -3.2588   0.2477
 HVY  C26  C   CR6   0   0.076  -3.9096  -4.3805  -0.5454
 HVY  C27  C   CR16  0  -0.312  -5.1136  -5.0597  -0.3812
 HVY  C28  C   CR16  0  -0.243  -6.0581  -4.6290   0.5375
 HVY  C29  C   CR16  0  -0.253  -5.8141  -3.5160   1.3274
 HVY  C30  C   CR6   0  -0.054  -4.6122  -2.8450   1.1786
 HVY  C31  C   CH3   0  -0.718  -2.8994  -4.8327  -1.5566
 HVY  C32  C   CR16  0  -0.329   4.5948   1.8225   0.4903
 HVY  C33  C   CR16  0  -0.348   5.9364   1.5092   0.6362
 HVY  C34  C   CH2   0  -0.313   8.4574  -0.6901  -0.7471
 HVY  C35  C   CH2   0  -0.324   9.7756  -1.3245  -0.3189
 HVY  N2   N   NT    0  -0.400  10.6576  -0.4257   0.4001
 HVY  N3   N   NT    0  -0.511   7.7771  -0.0938   0.3995
 HVY  N4   N   NH1   0  -0.756   2.3743   1.3658  -0.2461
 HVY  N5   N   N     0  -0.483   1.2705  -0.6702  -0.3780
 HVY  N6   N   NH1   0  -0.789  -2.1754   1.5264  -0.5945
 HVY  N7   N   NH1   0  -0.752  -4.6034   2.2597   0.3471
 HVY  N8   N   N     0  -0.522   0.1253   1.4126  -0.4227
 HVY  N9   N   NH1   0  -0.747  -2.4472  -2.5527   0.1091
 HVY  CL1  CL  CL    0  -0.110  -4.2792  -1.4831   2.1923
 HVY  H1   H   HCH3  0   0.233  11.9934   1.1547   0.1623
 HVY  H2   H   HCH3  0   0.233  11.9160   0.0373  -1.1960
 HVY  H3   H   HCH3  0   0.200  10.6491   1.2449  -0.9742
 HVY  H4   H   HCH2  0   0.241  10.5762   0.8805   2.0235
 HVY  H5   H   HCH2  0   0.233   9.7206  -0.6410   2.2363
 HVY  H6   H   HCH2  0   0.251   8.1224   1.1353   2.0488
 HVY  H7   H   HCH2  0   0.212   8.8239   1.7470   0.5533
 HVY  H8   H   HCR6  0   0.261   5.8569  -1.5866  -0.7073
 HVY  H9   H   HCR6  0   0.271   3.5387  -1.0152  -1.0003
 HVY  H10  H   HCR6  0   0.267   0.1382  -2.3601  -0.4410
 HVY  H11  H   HCR6  0   0.279  -0.4780   3.6152  -1.0773
 HVY  H12  H   HCR6  0   0.259  -1.0685   5.9818  -0.8234
 HVY  H13  H   HCR6  0   0.258  -3.3322   6.6351  -0.0500
 HVY  H14  H   HCR6  0   0.265  -4.9818   4.8814   0.5077
 HVY  H15  H   HCH2  0   0.277  -6.0856  -0.0035  -0.2356
 HVY  H16  H   HCH2  0   0.256  -6.4493   0.7634   1.2838
 HVY  H17  H   HCH3  0   0.230  -8.1826   0.9631  -1.2466
 HVY  H18  H   HCH3  0   0.235  -8.5318  -0.0063   0.1790
 HVY  H19  H   HCH3  0   0.229  -8.5549   1.7507   0.2853
 HVY  H20  H   HCR6  0   0.260  -5.3139  -5.9341  -0.9875
 HVY  H21  H   HCR6  0   0.270  -6.9921  -5.1640   0.6453
 HVY  H22  H   HCR6  0   0.281  -6.5434  -3.1800   2.0513
 HVY  H23  H   HCH3  0   0.250  -1.9275  -5.0278  -1.1019
 HVY  H24  H   HCH3  0   0.254  -3.2277  -5.7485  -2.0446
 HVY  H25  H   HCH3  0   0.255  -2.7480  -4.0770  -2.3288
 HVY  H26  H   HCR6  0   0.266   4.2460   2.7884   0.8370
 HVY  H27  H   HCR6  0   0.268   6.5778   2.2536   1.0866
 HVY  H28  H   HCH2  0   0.216   8.6258   0.0643  -1.5297
 HVY  H29  H   HCH2  0   0.254   7.8382  -1.4689  -1.1880
 HVY  H30  H   HCH2  0   0.233   9.5545  -2.1800   0.3281
 HVY  H31  H   HCH2  0   0.241  10.2899  -1.7122  -1.2009
 HVY  H33  H   HNH1  0   0.409   2.2309   2.3618  -0.1691
 HVY  H34  H   HNH1  0   0.430  -3.0067   0.9540  -0.7182
 HVY  H35  H   HNH1  0   0.394  -4.3410   1.5889   1.0549
 HVY  H36  H   HNH1  0   0.418  -1.6317  -2.9198   0.5752

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
 HVY  C27  C28  aromatic  1.386  0.020  1.386
 HVY  C27  C26  aromatic  1.392  0.020  1.392
 HVY  C31  C26  single    1.499  0.020  1.499
 HVY  C28  C29  aromatic  1.386  0.020  1.386
 HVY  C26  C25  aromatic  1.396  0.020  1.396
 HVY  C29  C30  aromatic  1.385  0.020  1.385
 HVY  C25  C30  aromatic  1.394  0.020  1.394
 HVY  C25  N9   single    1.411  0.020  1.411
 HVY  C30  CL1  single    1.730  0.020  1.730
 HVY  N9   C24  single    1.352  0.020  1.352
 HVY  C24  O3   double    1.229  0.020  1.229
 HVY  C24  C13  single    1.472  0.020  1.472
 HVY  C12  C13  aromatic  1.383  0.020  1.383
 HVY  C12  N5   aromatic  1.322  0.020  1.322
 HVY  C13  C14  aromatic  1.429  0.020  1.429
 HVY  N5   C11  aromatic  1.334  0.020  1.334
 HVY  C14  N6   single    1.348  0.020  1.348
 HVY  C14  N8   aromatic  1.319  0.020  1.319
 HVY  C11  N8   aromatic  1.335  0.020  1.335
 HVY  C11  N4   single    1.349  0.020  1.349
 HVY  N6   C15  single    1.393  0.020  1.393
 HVY  N4   C10  single    1.400  0.020  1.400
 HVY  C16  C15  aromatic  1.395  0.020  1.395
 HVY  C16  C17  aromatic  1.387  0.020  1.387
 HVY  O2   C21  double    1.216  0.020  1.216
 HVY  C15  C20  aromatic  1.406  0.020  1.406
 HVY  C10  C9   aromatic  1.396  0.020  1.396
 HVY  C10  C32  aromatic  1.392  0.020  1.392
 HVY  C17  C18  aromatic  1.387  0.020  1.387
 HVY  C21  C22  single    1.513  0.020  1.513
 HVY  C21  N7   single    1.361  0.020  1.361
 HVY  C9   C8   aromatic  1.384  0.020  1.384
 HVY  C32  C33  aromatic  1.385  0.020  1.385
 HVY  C22  C23  single    1.518  0.020  1.518
 HVY  C20  N7   single    1.412  0.020  1.412
 HVY  C20  C19  aromatic  1.387  0.020  1.387
 HVY  C8   C7   aromatic  1.402  0.020  1.402
 HVY  C18  C19  aromatic  1.386  0.020  1.386
 HVY  C33  C7   aromatic  1.399  0.020  1.399
 HVY  C7   N3   single    1.396  0.020  1.396
 HVY  C6   N3   single    1.451  0.020  1.451
 HVY  C6   C5   single    1.525  0.020  1.525
 HVY  N3   C34  single    1.460  0.020  1.460
 HVY  C5   N2   single    1.449  0.020  1.449
 HVY  C34  C35  single    1.524  0.020  1.524
 HVY  N2   C35  single    1.450  0.020  1.450
 HVY  N2   C4   single    1.449  0.020  1.449
 HVY  C4   H1   single    0.970  0.020  1.090
 HVY  C4   H2   single    0.970  0.020  1.090
 HVY  C4   H3   single    0.970  0.020  1.090
 HVY  C5   H4   single    0.970  0.020  1.090
 HVY  C5   H5   single    0.970  0.020  1.090
 HVY  C6   H6   single    0.970  0.020  1.090
 HVY  C6   H7   single    0.970  0.020  1.090
 HVY  C8   H8   single    0.930  0.020  1.080
 HVY  C9   H9   single    0.930  0.020  1.080
 HVY  C12  H10  single    0.930  0.020  1.080
 HVY  C16  H11  single    0.930  0.020  1.080
 HVY  C17  H12  single    0.930  0.020  1.080
 HVY  C18  H13  single    0.930  0.020  1.080
 HVY  C19  H14  single    0.930  0.020  1.080
 HVY  C22  H15  single    0.970  0.020  1.090
 HVY  C22  H16  single    0.970  0.020  1.090
 HVY  C23  H17  single    0.970  0.020  1.090
 HVY  C23  H18  single    0.970  0.020  1.090
 HVY  C23  H19  single    0.970  0.020  1.090
 HVY  C27  H20  single    0.930  0.020  1.080
 HVY  C28  H21  single    0.930  0.020  1.080
 HVY  C29  H22  single    0.930  0.020  1.080
 HVY  C31  H23  single    0.970  0.020  1.090
 HVY  C31  H24  single    0.970  0.020  1.090
 HVY  C31  H25  single    0.970  0.020  1.090
 HVY  C32  H26  single    0.930  0.020  1.080
 HVY  C33  H27  single    0.930  0.020  1.080
 HVY  C34  H28  single    0.970  0.020  1.090
 HVY  C34  H29  single    0.970  0.020  1.090
 HVY  C35  H30  single    0.970  0.020  1.090
 HVY  C35  H31  single    0.970  0.020  1.090
 HVY  N4   H33  single    0.860  0.020  1.020
 HVY  N6   H34  single    0.860  0.020  1.020
 HVY  N7   H35  single    0.860  0.020  1.020
 HVY  N9   H36  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
 HVY  H3   C4   H2   107.36  3.000
 HVY  H3   C4   H1   107.25  3.000
 HVY  H2   C4   H1   107.53  3.000
 HVY  H3   C4   N2   115.58  3.000
 HVY  H2   C4   N2   109.46  3.000
 HVY  H1   C4   N2   109.35  3.000
 HVY  H5   C5   H4   107.02  3.000
 HVY  H5   C5   N2   108.30  3.000
 HVY  H4   C5   N2   109.48  3.000
 HVY  H5   C5   C6   108.53  3.000
 HVY  H4   C5   C6   109.05  3.000
 HVY  N2   C5   C6   114.21  3.000
 HVY  H7   C6   H6   106.91  3.000
 HVY  H7   C6   N3   111.83  3.000
 HVY  H6   C6   N3   109.40  3.000
 HVY  H7   C6   C5   110.26  3.000
 HVY  H6   C6   C5   107.91  3.000
 HVY  N3   C6   C5   110.38  3.000
 HVY  N3   C7   C33  122.65  3.000
 HVY  N3   C7   C8   120.75  3.000
 HVY  C33  C7   C8   116.59  3.000
 HVY  H8   C8   C9   117.53  3.000
 HVY  H8   C8   C7   120.15  3.000
 HVY  C9   C8   C7   122.32  3.000
 HVY  H9   C9   C10  120.62  3.000
 HVY  H9   C9   C8   118.93  3.000
 HVY  C10  C9   C8   120.44  3.000
 HVY  N4   C10  C32  117.24  3.000
 HVY  C32  C10  C9   117.80  3.000
 HVY  N4   C10  C9   124.92  3.000
 HVY  N8   C11  N5   125.93  3.000
 HVY  N8   C11  N4   114.41  3.000
 HVY  N5   C11  N4   119.66  3.000
 HVY  H10  C12  N5   115.01  3.000
 HVY  H10  C12  C13  120.27  3.000
 HVY  N5   C12  C13  124.71  3.000
 HVY  C24  C13  C14  121.79  3.000
 HVY  C14  C13  C12  114.84  3.000
 HVY  C24  C13  C12  123.36  3.000
 HVY  N8   C14  N6   119.98  3.000
 HVY  N8   C14  C13  120.70  3.000
 HVY  N6   C14  C13  119.30  3.000
 HVY  N6   C15  C20  116.17  3.000
 HVY  C20  C15  C16  119.06  3.000
 HVY  N6   C15  C16  124.75  3.000
 HVY  H11  C16  C17  120.04  3.000
 HVY  H11  C16  C15  119.93  3.000
 HVY  C17  C16  C15  120.02  3.000
 HVY  H12  C17  C18  120.08  3.000
 HVY  H12  C17  C16  119.08  3.000
 HVY  C18  C17  C16  120.84  3.000
 HVY  H13  C18  C19  119.96  3.000
 HVY  H13  C18  C17  120.57  3.000
 HVY  C19  C18  C17  119.47  3.000
 HVY  H14  C19  C20  119.31  3.000
 HVY  H14  C19  C18  120.24  3.000
 HVY  C20  C19  C18  120.44  3.000
 HVY  N7   C20  C19  120.85  3.000
 HVY  C19  C20  C15  120.16  3.000
 HVY  N7   C20  C15  118.98  3.000
 HVY  N7   C21  C22  113.91  3.000
 HVY  N7   C21  O2   122.54  3.000
 HVY  C22  C21  O2   123.53  3.000
 HVY  H16  C22  H15  105.45  3.000
 HVY  H16  C22  C23  110.61  3.000
 HVY  H15  C22  C23  110.27  3.000
 HVY  H16  C22  C21  109.51  3.000
 HVY  H15  C22  C21  107.17  3.000
 HVY  C23  C22  C21  113.49  3.000
 HVY  H19  C23  H18  107.75  3.000
 HVY  H19  C23  H17  107.97  3.000
 HVY  H18  C23  H17  107.70  3.000
 HVY  H19  C23  C22  111.64  3.000
 HVY  H18  C23  C22  109.98  3.000
 HVY  H17  C23  C22  111.64  3.000
 HVY  N9   C24  C13  117.11  3.000
 HVY  C13  C24  O3   122.18  3.000
 HVY  N9   C24  O3   120.68  3.000
 HVY  N9   C25  C30  120.26  3.000
 HVY  N9   C25  C26  119.95  3.000
 HVY  C30  C25  C26  119.79  3.000
 HVY  C31  C26  C27  121.01  3.000
 HVY  C31  C26  C25  120.38  3.000
 HVY  C27  C26  C25  118.61  3.000
 HVY  H20  C27  C28  119.73  3.000
 HVY  H20  C27  C26  119.21  3.000
 HVY  C28  C27  C26  121.06  3.000
 HVY  H21  C28  C29  119.48  3.000
 HVY  H21  C28  C27  120.05  3.000
 HVY  C29  C28  C27  120.47  3.000
 HVY  H22  C29  C30  120.45  3.000
 HVY  H22  C29  C28  120.82  3.000
 HVY  C30  C29  C28  118.72  3.000
 HVY  CL1  C30  C29  119.05  3.000
 HVY  CL1  C30  C25  119.59  3.000
 HVY  C29  C30  C25  121.34  3.000
 HVY  H25  C31  H24  107.90  3.000
 HVY  H25  C31  H23  107.18  3.000
 HVY  H24  C31  H23  107.77  3.000
 HVY  H25  C31  C26  111.22  3.000
 HVY  H24  C31  C26  110.67  3.000
 HVY  H23  C31  C26  111.92  3.000
 HVY  H26  C32  C33  118.65  3.000
 HVY  H26  C32  C10  119.75  3.000
 HVY  C33  C32  C10  121.60  3.000
 HVY  H27  C33  C32  117.57  3.000
 HVY  H27  C33  C7   121.20  3.000
 HVY  C32  C33  C7   121.23  3.000
 HVY  H29  C34  H28  106.84  3.000
 HVY  H29  C34  N3   110.20  3.000
 HVY  H28  C34  N3   110.48  3.000
 HVY  H29  C34  C35  107.94  3.000
 HVY  H28  C34  C35  110.66  3.000
 HVY  N3   C34  C35  110.62  3.000
 HVY  H31  C35  H30  107.15  3.000
 HVY  H31  C35  N2   109.52  3.000
 HVY  H30  C35  N2   108.31  3.000
 HVY  H31  C35  C34  109.15  3.000
 HVY  H30  C35  C34  108.45  3.000
 HVY  N2   C35  C34  114.04  3.000
 HVY  C35  N2   C5   109.13  3.000
 HVY  C35  N2   C4   113.92  3.000
 HVY  C5   N2   C4   113.81  3.000
 HVY  C34  N3   C7   116.81  3.000
 HVY  C34  N3   C6   112.50  3.000
 HVY  C7   N3   C6   117.17  3.000
 HVY  H33  N4   C11  113.54  3.000
 HVY  H33  N4   C10  115.45  3.000
 HVY  C11  N4   C10  130.68  3.000
 HVY  C12  N5   C11  115.41  3.000
 HVY  H34  N6   C15  115.93  3.000
 HVY  H34  N6   C14  113.15  3.000
 HVY  C15  N6   C14  130.68  3.000
 HVY  H35  N7   C21  117.65  3.000
 HVY  H35  N7   C20  117.85  3.000
 HVY  C21  N7   C20  124.42  3.000
 HVY  C14  N8   C11  118.28  3.000
 HVY  H36  N9   C25  117.92  3.000
 HVY  H36  N9   C24  120.41  3.000
 HVY  C25  N9   C24  120.96  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
 HVY  CONST_01  C10  C9   C8   C7      0.00   0.0  0
 HVY  CONST_02  C10  C32  C33  C7      0.00   0.0  0
 HVY  CONST_03  C32  C10  C9   C8      0.00   0.0  0
 HVY  CONST_04  C32  C33  C7   C8      0.00   0.0  0
 HVY  CONST_05  C33  C32  C10  C9      0.00   0.0  0
 HVY  CONST_06  C33  C7   C8   C9      0.00   0.0  0
 HVY  CONST_07  C13  C12  N5   C11     0.00   0.0  0
 HVY  CONST_08  C13  C14  N8   C11     0.00   0.0  0
 HVY  CONST_09  N8   C14  C13  C12     0.00   0.0  0
 HVY  CONST_10  N8   C11  N5   C12     0.00   0.0  0
 HVY  CONST_11  N5   C12  C13  C14     0.00   0.0  0
 HVY  CONST_12  N5   C11  N8   C14     0.00   0.0  0
 HVY  CONST_13  C18  C17  C16  C15     0.00   0.0  0
 HVY  CONST_14  C18  C19  C20  C15     0.00   0.0  0
 HVY  CONST_15  C19  C20  C15  C16     0.00   0.0  0
 HVY  CONST_16  C19  C18  C17  C16     0.00   0.0  0
 HVY  CONST_17  C20  C15  C16  C17     0.00   0.0  0
 HVY  CONST_18  C20  C19  C18  C17     0.00   0.0  0
 HVY  CONST_19  C28  C27  C26  C25     0.00   0.0  0
 HVY  CONST_20  C28  C29  C30  C25     0.00   0.0  0
 HVY  CONST_21  C29  C28  C27  C26     0.00   0.0  0
 HVY  CONST_22  C29  C30  C25  C26     0.00   0.0  0
 HVY  CONST_23  C30  C29  C28  C27     0.00   0.0  0
 HVY  CONST_24  C30  C25  C26  C27     0.00   0.0  0
 HVY  CONST_25  N3   C7   C8   C9    180.00   0.0  0
 HVY  CONST_26  N3   C7   C33  C32   180.00   0.0  0
 HVY  CONST_27  N4   C10  C9   C8    180.00   0.0  0
 HVY  CONST_28  N6   C14  N8   C11   180.00   0.0  0
 HVY  CONST_29  N6   C14  C13  C12   180.00   0.0  0
 HVY  CONST_30  N4   C11  N5   C12   180.00   0.0  0
 HVY  CONST_31  N4   C11  N8   C14   180.00   0.0  0
 HVY  CONST_32  N7   C20  C15  C16   180.00   0.0  0
 HVY  CONST_33  N6   C15  C16  C17   180.00   0.0  0
 HVY  CONST_34  N7   C20  C19  C18   180.00   0.0  0
 HVY  CONST_35  N6   C15  C20  C19   180.00   0.0  0
 HVY  CONST_36  N5   C12  C13  C24   180.00   0.0  0
 HVY  CONST_37  N8   C14  C13  C24   180.00   0.0  0
 HVY  CONST_38  CL1  C30  C25  C26   180.00   0.0  0
 HVY  CONST_39  N9   C25  C26  C27   180.00   0.0  0
 HVY  CONST_40  C31  C26  C27  C28   180.00   0.0  0
 HVY  CONST_41  CL1  C30  C29  C28   180.00   0.0  0
 HVY  CONST_42  N9   C25  C30  C29   180.00   0.0  0
 HVY  CONST_43  C31  C26  C25  C30   180.00   0.0  0
 HVY  CONST_44  N4   C10  C32  C33   180.00   0.0  0
 HVY  CONST_45  H9   C9   C8   C7    180.00   0.0  0
 HVY  CONST_46  H26  C32  C33  C7    180.00   0.0  0
 HVY  CONST_47  H27  C33  C7   C8    180.00   0.0  0
 HVY  CONST_48  H8   C8   C9   C10   180.00   0.0  0
 HVY  CONST_49  H10  C12  N5   C11   180.00   0.0  0
 HVY  CONST_50  H12  C17  C16  C15   180.00   0.0  0
 HVY  CONST_51  H14  C19  C20  C15   180.00   0.0  0
 HVY  CONST_52  H13  C18  C17  C16   180.00   0.0  0
 HVY  CONST_53  H11  C16  C17  C18   180.00   0.0  0
 HVY  CONST_54  H20  C27  C26  C25   180.00   0.0  0
 HVY  CONST_55  H22  C29  C30  C25   180.00   0.0  0
 HVY  CONST_56  H21  C28  C27  C26   180.00   0.0  0
 HVY  CONST_57  C25  N9   C24  C13   180.00   0.0  0
 HVY  CONST_64  C20  N7   C21  O2      0.00   0.0  0
 HVY  CONST_65  C25  N9   C24  O3      0.00   0.0  0
 HVY  CONST_66  C22  C21  N7   C20   180.00   0.0  0
 HVY  Var_01    C7   N3   C6   C5    167.01  30.0  1
 HVY  Var_02    C34  C35  N2   C5     53.47  30.0  1
 HVY  Var_03    C8   C7   N3   C6   -174.43  30.0  3
 HVY  Var_04    C35  C34  N3   C6     53.30  30.0  1
 HVY  Var_05    C35  N2   C5   C6    -53.84  30.0  1
 HVY  Var_06    N3   C6   C5   N2     54.65  30.0  1
 HVY  Var_07    N3   C34  C35  N2    -53.99  30.0  1
 HVY  Var_08    C11  N4   C10  C9     26.86  30.0  1
 HVY  Var_09    N5   C11  N4   C10    -3.05  30.0  2
 HVY  Var_10    C15  N6   C14  C13   168.54  30.0  2
 HVY  Var_11    C16  C15  N6   C14    30.21  30.0  2
 HVY  Var_12    C12  C13  C24  O3   -156.31  30.0  2
 HVY  Var_13    H1   C4   N2   C5     56.71  30.0  3
 HVY  Var_14    H23  C31  C26  C25    56.63  30.0  2
 HVY  Var_15    C23  C22  C21  O2    -18.21  30.0  3
 HVY  Var_16    H17  C23  C22  C21    59.29  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
 HVY  plan-1  C7   0.020
 HVY  plan-1  C8   0.020
 HVY  plan-1  C9   0.020
 HVY  plan-1  C10  0.020
 HVY  plan-1  C32  0.020
 HVY  plan-1  C33  0.020
 HVY  plan-1  N3   0.020
 HVY  plan-1  N4   0.020
 HVY  plan-1  H8   0.020
 HVY  plan-1  H9   0.020
 HVY  plan-1  H26  0.020
 HVY  plan-1  H27  0.020
 HVY  plan-2  C11  0.020
 HVY  plan-2  C12  0.020
 HVY  plan-2  C13  0.020
 HVY  plan-2  C14  0.020
 HVY  plan-2  C24  0.020
 HVY  plan-2  N4   0.020
 HVY  plan-2  N5   0.020
 HVY  plan-2  N6   0.020
 HVY  plan-2  N8   0.020
 HVY  plan-2  H10  0.020
 HVY  plan-3  C15  0.020
 HVY  plan-3  C16  0.020
 HVY  plan-3  C17  0.020
 HVY  plan-3  C18  0.020
 HVY  plan-3  C19  0.020
 HVY  plan-3  C20  0.020
 HVY  plan-3  N6   0.020
 HVY  plan-3  N7   0.020
 HVY  plan-3  H11  0.020
 HVY  plan-3  H12  0.020
 HVY  plan-3  H13  0.020
 HVY  plan-3  H14  0.020
 HVY  plan-4  C25  0.020
 HVY  plan-4  C26  0.020
 HVY  plan-4  C27  0.020
 HVY  plan-4  C28  0.020
 HVY  plan-4  C29  0.020
 HVY  plan-4  C30  0.020
 HVY  plan-4  C31  0.020
 HVY  plan-4  N9   0.020
 HVY  plan-4  CL1  0.020
 HVY  plan-4  H20  0.020
 HVY  plan-4  H21  0.020
 HVY  plan-4  H22  0.020
 HVY  plan-5  O3   0.020
 HVY  plan-5  C13  0.020
 HVY  plan-5  C24  0.020
 HVY  plan-5  C25  0.020
 HVY  plan-5  N9   0.020
 HVY  plan-5  H36  0.020
 HVY  plan-6  O2   0.020
 HVY  plan-6  C20  0.020
 HVY  plan-6  C21  0.020
 HVY  plan-6  C22  0.020
 HVY  plan-6  N7   0.020
 HVY  plan-6  H35  0.020

