# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun  8 05:29:32 2020
#   Inital geometry file: a 179 line input string
#   Ligand name: N-methyl-N-(1-methylpiperidin-4-yl)-4-{[4-({(1R,2S)-2-[(propan-2-yl)carbamoyl]cyclopentyl}amino)-5-(trifluoromethyl)pyrimidin-2-yl]amino}benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)NC(=O)[C@H]1CCC[C@H]1Nc2nc(Nc3ccc(cc3)C(=O)N(C)C4CCN(C)CC4)ncc2C(F)(F)F
#
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
 6Q4  6Q4  N-methyl-N-(1-methylpiperidin-4-yl)-4-{[4-({(1R,2S)-2-[(propan-2-yl)carbamoyl]cyclopentyl}amino)-5-(trifluoromethyl)pyrimidin-2-yl]amino}benzamide  ligand  78  40  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_6Q4
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
 6Q4  C5   C  CR6   0   0.600   -3.1985  -0.3693   0.5251
 6Q4  C6   C  CR6   0  -0.445   -2.9750  -1.7683   0.6882
 6Q4  C10  C  CR16  0  -0.300    2.1067  -0.5014  -0.0825
 6Q4  C13  C  CR16  0  -0.265    3.4360   1.7912  -0.9174
 6Q4  C20  C  CH2   0  -0.442   -4.3642   2.3932   1.7572
 6Q4  C21  C  CH2   0  -0.441   -5.6001   2.1753   2.6505
 6Q4  C22  C  CH2   0  -0.486   -6.7173   1.6562   1.7183
 6Q4  C24  C  C     0   0.564   -6.7214   1.0196  -0.8513
 6Q4  C28  C  CH3   0  -0.646   -9.5324  -0.0470  -2.1703
 6Q4  C1   C  CR16  0   0.002   -1.6690  -2.1862   0.5702
 6Q4  N2   N  N     0  -0.496   -0.6487  -1.3786   0.3123
 6Q4  C3   C  CR6   0   0.623   -0.9619  -0.0967   0.1579
 6Q4  N4   N  N     0  -0.525   -2.1778   0.4337   0.2584
 6Q4  N7   N  NH1   0  -0.677   -4.4111   0.1906   0.6169
 6Q4  N8   N  NH1   0  -0.765    0.0098   0.8085  -0.1325
 6Q4  C9   C  CR6   0   0.366    1.3804   0.6713  -0.3034
 6Q4  C11  C  CR16  0  -0.247    3.4816  -0.5032  -0.2578
 6Q4  C12  C  CR6   0  -0.082    4.1693   0.6332  -0.6680
 6Q4  C14  C  CR16  0  -0.346    2.0705   1.8168  -0.7214
 6Q4  O16  O  O     0  -0.497    6.0271   1.0954  -2.0292
 6Q4  N17  N  NT    0  -0.454    6.4599   0.0384  -0.0750
 6Q4  C18  C  CH3   0  -0.555    6.0959  -0.2103   1.3081
 6Q4  C19  C  CR15  0  -0.088   -4.6561   1.6184   0.4733
 6Q4  C23  C  CR15  0  -0.407   -6.1633   1.8392   0.2988
 6Q4  O26  O  O     0  -0.504   -6.2640   1.1611  -1.9787
 6Q4  C27  C  CH1   0  -0.097   -8.3189  -0.7260  -1.5457
 6Q4  C29  C  CH3   0  -0.666   -8.6872  -2.0512  -0.8956
 6Q4  C30  C  CT    0   1.077   -4.0741  -2.7286   0.9482
 6Q4  F31  F  F     0  -0.320   -4.9885  -2.7355  -0.0413
 6Q4  F32  F  F     0  -0.296   -3.6385  -3.9819   1.0801
 6Q4  F33  F  F     0  -0.324   -4.7588  -2.4334   2.0711
 6Q4  C34  C  CH1   0  -0.095    7.8630  -0.1518  -0.4359
 6Q4  C35  C  CH2   0  -0.437    8.4106  -1.4834   0.0666
 6Q4  C36  C  CH2   0  -0.279    9.8678  -1.6318  -0.3458
 6Q4  N37  N  NT    0  -0.408   10.6726  -0.5343   0.1548
 6Q4  C38  C  CH2   0  -0.279   10.1995   0.7376  -0.3557
 6Q4  C39  C  CH2   0  -0.433    8.7530   0.9925   0.0420
 6Q4  C40  C  CH3   0  -0.517   12.0730  -0.7328  -0.1408
 6Q4  H1   H  HCR6  0   0.289    1.6072  -1.4050   0.2238
 6Q4  H2   H  HCR6  0   0.261    3.9347   2.6898  -1.2568
 6Q4  H3   H  HCH2  0   0.242   -4.2551   3.4495   1.5024
 6Q4  H4   H  HCH2  0   0.250   -3.4314   2.0806   2.2254
 6Q4  H5   H  HCH2  0   0.241   -5.3966   1.4497   3.4377
 6Q4  H6   H  HCH2  0   0.243   -5.8922   3.1014   3.1447
 6Q4  H7   H  HCH2  0   0.224   -6.9179   0.6042   1.9423
 6Q4  H8   H  HCH2  0   0.270   -7.6604   2.1846   1.8556
 6Q4  H9   H  HCH3  0   0.235   -9.2599   0.9015  -2.6331
 6Q4  H10  H  HCH3  0   0.230   -9.9694  -0.6839  -2.9403
 6Q4  H11  H  HCH3  0   0.221  -10.3003   0.1456  -1.4184
 6Q4  H12  H  HCR6  0   0.283   -1.4148  -3.2332   0.6860
 6Q4  H13  H  HNH1  0   0.385   -5.1944  -0.3832   0.8788
 6Q4  H14  H  HNH1  0   0.413   -0.3487   1.7438  -0.2590
 6Q4  H15  H  HCR6  0   0.263    4.0160  -1.4280  -0.0784
 6Q4  H16  H  HCR6  0   0.273    1.5233   2.7341  -0.9047
 6Q4  H17  H  HCH3  0   0.246    5.9138  -1.2669   1.5086
 6Q4  H18  H  HCH3  0   0.258    6.9015   0.1223   1.9623
 6Q4  H19  H  HCH3  0   0.270    5.2089   0.3504   1.5862
 6Q4  H20  H  HCR5  0   0.274   -4.0815   1.9875  -0.3743
 6Q4  H21  H  HCR5  0   0.299   -6.2917   2.8880   0.0132
 6Q4  H22  H  HNH1  0   0.406   -8.0994   0.1509   0.3604
 6Q4  H23  H  HCH1  0   0.246   -7.5776  -0.9097  -2.3242
 6Q4  H24  H  HCH3  0   0.226   -9.4106  -1.9069  -0.0903
 6Q4  H25  H  HCH3  0   0.239   -9.1399  -2.7168  -1.6303
 6Q4  H26  H  HCH3  0   0.235   -7.8100  -2.5486  -0.4823
 6Q4  H27  H  HCH1  0   0.246    7.9078  -0.1724  -1.5265
 6Q4  H28  H  HCH2  0   0.229    8.3477  -1.5515   1.1558
 6Q4  H29  H  HCH2  0   0.242    7.8307  -2.3118  -0.3473
 6Q4  H30  H  HCH2  0   0.238   10.2631  -2.5679   0.0561
 6Q4  H31  H  HCH2  0   0.187    9.9331  -1.7116  -1.4468
 6Q4  H33  H  HCH2  0   0.237   10.8328   1.5340   0.0426
 6Q4  H34  H  HCH2  0   0.187   10.2869   0.7873  -1.4570
 6Q4  H35  H  HCH2  0   0.241    8.4170   1.9347  -0.3957
 6Q4  H36  H  HCH2  0   0.221    8.6909   1.0968   1.1292
 6Q4  H37  H  HCH3  0   0.190   12.2876  -0.7741  -1.2205
 6Q4  H38  H  HCH3  0   0.231   12.6657   0.0791   0.2839
 6Q4  H39  H  HCH3  0   0.231   12.4209  -1.6672   0.3025
 6Q4  N25  N  NH1   0  -0.635   -7.6835   0.1332  -0.5576
 6Q4  C15  C  C     0   0.518    5.6305   0.6160  -0.9719

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
 6Q4  C40  N37  single    1.445  0.020  1.445
 6Q4  N37  C36  single    1.450  0.020  1.450
 6Q4  N37  C38  single    1.450  0.020  1.450
 6Q4  C36  C35  single    1.522  0.020  1.522
 6Q4  C38  C39  single    1.522  0.020  1.522
 6Q4  C35  C34  single    1.525  0.020  1.525
 6Q4  O16  C15  double    1.227  0.020  1.227
 6Q4  C39  C34  single    1.526  0.020  1.526
 6Q4  C34  N17  single    1.461  0.020  1.461
 6Q4  C15  N17  single    1.351  0.020  1.351
 6Q4  C15  C12  single    1.493  0.020  1.493
 6Q4  C21  C20  single    1.540  0.020  1.540
 6Q4  C21  C22  single    1.545  0.020  1.545
 6Q4  N17  C18  single    1.452  0.020  1.452
 6Q4  C20  C19  single    1.528  0.020  1.528
 6Q4  C12  C11  aromatic  1.390  0.020  1.390
 6Q4  C12  C13  aromatic  1.393  0.020  1.393
 6Q4  C11  C10  aromatic  1.386  0.020  1.386
 6Q4  C22  C23  single    1.535  0.020  1.535
 6Q4  C13  C14  aromatic  1.380  0.020  1.380
 6Q4  C10  C9   aromatic  1.397  0.020  1.397
 6Q4  C19  C23  single    1.533  0.020  1.533
 6Q4  C19  N7   single    1.456  0.020  1.456
 6Q4  C23  C24  single    1.519  0.020  1.519
 6Q4  C14  C9   aromatic  1.401  0.020  1.401
 6Q4  C9   N8   single    1.388  0.020  1.388
 6Q4  N7   C5   single    1.339  0.020  1.339
 6Q4  N4   C5   aromatic  1.326  0.020  1.326
 6Q4  N4   C3   aromatic  1.330  0.020  1.330
 6Q4  F33  C30  single    1.348  0.020  1.348
 6Q4  C5   C6   aromatic  1.426  0.020  1.426
 6Q4  N8   C3   single    1.359  0.020  1.359
 6Q4  C3   N2   aromatic  1.329  0.020  1.329
 6Q4  C24  O26  double    1.225  0.020  1.225
 6Q4  C24  N25  single    1.341  0.020  1.341
 6Q4  C6   C30  single    1.482  0.020  1.482
 6Q4  C6   C1   aromatic  1.376  0.020  1.376
 6Q4  N2   C1   aromatic  1.327  0.020  1.327
 6Q4  C30  F32  single    1.333  0.020  1.333
 6Q4  C30  F31  single    1.347  0.020  1.347
 6Q4  N25  C27  single    1.455  0.020  1.455
 6Q4  C29  C27  single    1.521  0.020  1.521
 6Q4  C27  C28  single    1.524  0.020  1.524
 6Q4  C10  H1   single    0.930  0.020  1.080
 6Q4  C13  H2   single    0.930  0.020  1.080
 6Q4  C20  H3   single    0.970  0.020  1.090
 6Q4  C20  H4   single    0.970  0.020  1.090
 6Q4  C21  H5   single    0.970  0.020  1.090
 6Q4  C21  H6   single    0.970  0.020  1.090
 6Q4  C22  H7   single    0.970  0.020  1.090
 6Q4  C22  H8   single    0.970  0.020  1.090
 6Q4  C28  H9   single    0.970  0.020  1.090
 6Q4  C28  H10  single    0.970  0.020  1.090
 6Q4  C28  H11  single    0.970  0.020  1.090
 6Q4  C1   H12  single    0.930  0.020  1.080
 6Q4  N7   H13  single    0.860  0.020  1.020
 6Q4  N8   H14  single    0.860  0.020  1.020
 6Q4  C11  H15  single    0.930  0.020  1.080
 6Q4  C14  H16  single    0.930  0.020  1.080
 6Q4  C18  H17  single    0.970  0.020  1.090
 6Q4  C18  H18  single    0.970  0.020  1.090
 6Q4  C18  H19  single    0.970  0.020  1.090
 6Q4  C19  H20  single    0.970  0.020  1.090
 6Q4  C23  H21  single    0.970  0.020  1.090
 6Q4  N25  H22  single    0.860  0.020  1.020
 6Q4  C27  H23  single    0.970  0.020  1.090
 6Q4  C29  H24  single    0.970  0.020  1.090
 6Q4  C29  H25  single    0.970  0.020  1.090
 6Q4  C29  H26  single    0.970  0.020  1.090
 6Q4  C34  H27  single    0.970  0.020  1.090
 6Q4  C35  H28  single    0.970  0.020  1.090
 6Q4  C35  H29  single    0.970  0.020  1.090
 6Q4  C36  H30  single    0.970  0.020  1.090
 6Q4  C36  H31  single    0.970  0.020  1.090
 6Q4  C38  H33  single    0.970  0.020  1.090
 6Q4  C38  H34  single    0.970  0.020  1.090
 6Q4  C39  H35  single    0.970  0.020  1.090
 6Q4  C39  H36  single    0.970  0.020  1.090
 6Q4  C40  H37  single    0.970  0.020  1.090
 6Q4  C40  H38  single    0.970  0.020  1.090
 6Q4  C40  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
 6Q4  N7   C5   N4   117.25  3.000
 6Q4  N4   C5   C6   119.77  3.000
 6Q4  N7   C5   C6   122.98  3.000
 6Q4  C30  C6   C1   121.46  3.000
 6Q4  C1   C6   C5   115.90  3.000
 6Q4  C30  C6   C5   122.63  3.000
 6Q4  H1   C10  C11  119.67  3.000
 6Q4  H1   C10  C9   120.54  3.000
 6Q4  C11  C10  C9   119.79  3.000
 6Q4  H2   C13  C14  119.03  3.000
 6Q4  H2   C13  C12  120.24  3.000
 6Q4  C14  C13  C12  120.72  3.000
 6Q4  H4   C20  H3   106.99  3.000
 6Q4  H4   C20  C19  112.29  3.000
 6Q4  H3   C20  C19  108.27  3.000
 6Q4  H4   C20  C21  113.40  3.000
 6Q4  H3   C20  C21  110.62  3.000
 6Q4  C19  C20  C21  105.21  3.000
 6Q4  H6   C21  H5   106.76  3.000
 6Q4  H6   C21  C22  111.44  3.000
 6Q4  H5   C21  C22  110.31  3.000
 6Q4  H6   C21  C20  110.97  3.000
 6Q4  H5   C21  C20  111.30  3.000
 6Q4  C22  C21  C20  106.13  3.000
 6Q4  H8   C22  H7   106.37  3.000
 6Q4  H8   C22  C23  111.79  3.000
 6Q4  H7   C22  C23  111.73  3.000
 6Q4  H8   C22  C21  112.76  3.000
 6Q4  H7   C22  C21  109.40  3.000
 6Q4  C23  C22  C21  104.89  3.000
 6Q4  O26  C24  N25  123.09  3.000
 6Q4  N25  C24  C23  117.04  3.000
 6Q4  O26  C24  C23  119.84  3.000
 6Q4  H11  C28  H10  107.90  3.000
 6Q4  H11  C28  H9   108.34  3.000
 6Q4  H10  C28  H9   107.98  3.000
 6Q4  H11  C28  C27  110.87  3.000
 6Q4  H10  C28  C27  110.37  3.000
 6Q4  H9   C28  C27  111.26  3.000
 6Q4  H12  C1   N2   115.38  3.000
 6Q4  H12  C1   C6   120.45  3.000
 6Q4  N2   C1   C6   124.17  3.000
 6Q4  C3   N2   C1   115.38  3.000
 6Q4  N8   C3   N4   113.82  3.000
 6Q4  N8   C3   N2   119.92  3.000
 6Q4  N4   C3   N2   126.26  3.000
 6Q4  C3   N4   C5   118.51  3.000
 6Q4  H13  N7   C19  117.02  3.000
 6Q4  H13  N7   C5   118.99  3.000
 6Q4  C19  N7   C5   123.77  3.000
 6Q4  H14  N8   C9   115.26  3.000
 6Q4  H14  N8   C3   112.94  3.000
 6Q4  C9   N8   C3   131.78  3.000
 6Q4  C14  C9   N8   116.25  3.000
 6Q4  N8   C9   C10  125.23  3.000
 6Q4  C14  C9   C10  118.51  3.000
 6Q4  H15  C11  C12  120.19  3.000
 6Q4  H15  C11  C10  118.01  3.000
 6Q4  C12  C11  C10  121.80  3.000
 6Q4  C11  C12  C15  122.34  3.000
 6Q4  C11  C12  C13  118.16  3.000
 6Q4  C15  C12  C13  119.24  3.000
 6Q4  H16  C14  C9   119.59  3.000
 6Q4  H16  C14  C13  119.43  3.000
 6Q4  C9   C14  C13  120.98  3.000
 6Q4  C34  N17  C18  116.99  3.000
 6Q4  C18  N17  C15  123.49  3.000
 6Q4  C34  N17  C15  118.76  3.000
 6Q4  H19  C18  H18  107.01  3.000
 6Q4  H19  C18  H17  108.48  3.000
 6Q4  H18  C18  H17  107.98  3.000
 6Q4  H19  C18  N17  111.13  3.000
 6Q4  H18  C18  N17  109.53  3.000
 6Q4  H17  C18  N17  112.52  3.000
 6Q4  H20  C19  C23  112.42  3.000
 6Q4  H20  C19  N7   108.70  3.000
 6Q4  C23  C19  N7   108.54  3.000
 6Q4  H20  C19  C20  112.43  3.000
 6Q4  N7   C19  C20  112.48  3.000
 6Q4  C23  C19  C20  102.14  3.000
 6Q4  H21  C23  C19  106.44  3.000
 6Q4  H21  C23  C24  106.04  3.000
 6Q4  C19  C23  C24  111.70  3.000
 6Q4  H21  C23  C22  108.26  3.000
 6Q4  C24  C23  C22  120.23  3.000
 6Q4  C19  C23  C22  103.44  3.000
 6Q4  H23  C27  C29  108.84  3.000
 6Q4  H23  C27  N25  106.70  3.000
 6Q4  C29  C27  N25  109.25  3.000
 6Q4  H23  C27  C28  108.88  3.000
 6Q4  C29  C27  C28  111.74  3.000
 6Q4  N25  C27  C28  111.27  3.000
 6Q4  H26  C29  H25  108.14  3.000
 6Q4  H26  C29  H24  108.29  3.000
 6Q4  H25  C29  H24  107.62  3.000
 6Q4  H26  C29  C27  111.39  3.000
 6Q4  H25  C29  C27  110.15  3.000
 6Q4  H24  C29  C27  111.12  3.000
 6Q4  F33  C30  F32  106.82  3.000
 6Q4  F32  C30  F31  106.83  3.000
 6Q4  F33  C30  F31  105.56  3.000
 6Q4  F31  C30  C6   112.19  3.000
 6Q4  F32  C30  C6   112.58  3.000
 6Q4  F33  C30  C6   112.39  3.000
 6Q4  H27  C34  C39  107.64  3.000
 6Q4  H27  C34  C35  107.34  3.000
 6Q4  C39  C34  C35  110.00  3.000
 6Q4  H27  C34  N17  106.77  3.000
 6Q4  C39  C34  N17  112.64  3.000
 6Q4  C35  C34  N17  112.15  3.000
 6Q4  H29  C35  H28  107.44  3.000
 6Q4  H29  C35  C36  109.37  3.000
 6Q4  H28  C35  C36  108.60  3.000
 6Q4  H29  C35  C34  110.28  3.000
 6Q4  H28  C35  C34  111.23  3.000
 6Q4  C36  C35  C34  109.86  3.000
 6Q4  H31  C36  H30  106.44  3.000
 6Q4  H31  C36  N37  111.45  3.000
 6Q4  H30  C36  N37  108.70  3.000
 6Q4  H31  C36  C35  109.47  3.000
 6Q4  H30  C36  C35  109.28  3.000
 6Q4  N37  C36  C35  111.35  3.000
 6Q4  C40  N37  C38  111.39  3.000
 6Q4  C38  N37  C36  111.18  3.000
 6Q4  C40  N37  C36  111.30  3.000
 6Q4  H34  C38  H33  106.53  3.000
 6Q4  H34  C38  C39  109.13  3.000
 6Q4  H33  C38  C39  109.49  3.000
 6Q4  H34  C38  N37  111.36  3.000
 6Q4  H33  C38  N37  108.78  3.000
 6Q4  C39  C38  N37  111.41  3.000
 6Q4  H36  C39  H35  107.38  3.000
 6Q4  H36  C39  C38  109.25  3.000
 6Q4  H35  C39  C38  109.41  3.000
 6Q4  H36  C39  C34  110.46  3.000
 6Q4  H35  C39  C34  110.00  3.000
 6Q4  C38  C39  C34  110.30  3.000
 6Q4  H39  C40  H38  107.81  3.000
 6Q4  H39  C40  H37  107.70  3.000
 6Q4  H38  C40  H37  107.67  3.000
 6Q4  H39  C40  N37  110.09  3.000
 6Q4  H38  C40  N37  110.15  3.000
 6Q4  H37  C40  N37  113.23  3.000
 6Q4  H22  N25  C27  116.65  3.000
 6Q4  H22  N25  C24  118.95  3.000
 6Q4  C27  N25  C24  123.69  3.000
 6Q4  N17  C15  O16  122.73  3.000
 6Q4  N17  C15  C12  118.08  3.000
 6Q4  O16  C15  C12  119.17  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
 6Q4  CONST_01  N2   C3   N4   C5     0.00   0.0  0
 6Q4  CONST_02  N2   C1   C6   C5     0.00   0.0  0
 6Q4  CONST_03  C3   N4   C5   C6     0.00   0.0  0
 6Q4  CONST_04  C3   N2   C1   C6     0.00   0.0  0
 6Q4  CONST_05  C13  C12  C11  C10    0.00   0.0  0
 6Q4  CONST_06  C13  C14  C9   C10    0.00   0.0  0
 6Q4  CONST_07  N4   C5   C6   C1     0.00   0.0  0
 6Q4  CONST_08  N4   C3   N2   C1     0.00   0.0  0
 6Q4  CONST_09  C12  C11  C10  C9     0.00   0.0  0
 6Q4  CONST_10  C12  C13  C14  C9     0.00   0.0  0
 6Q4  CONST_11  C14  C13  C12  C11    0.00   0.0  0
 6Q4  CONST_12  C14  C9   C10  C11    0.00   0.0  0
 6Q4  CONST_13  N8   C3   N4   C5   180.00   0.0  0
 6Q4  CONST_14  C15  C12  C11  C10  180.00   0.0  0
 6Q4  CONST_15  N8   C9   C14  C13  180.00   0.0  0
 6Q4  CONST_16  C14  C13  C12  C15  180.00   0.0  0
 6Q4  CONST_17  N7   C5   C6   C1   180.00   0.0  0
 6Q4  CONST_18  N8   C3   N2   C1   180.00   0.0  0
 6Q4  CONST_19  C30  C6   C1   N2   180.00   0.0  0
 6Q4  CONST_20  N7   C5   N4   C3   180.00   0.0  0
 6Q4  CONST_21  C30  C6   C5   N4   180.00   0.0  0
 6Q4  CONST_22  C11  C10  C9   N8   180.00   0.0  0
 6Q4  CONST_23  C19  N7   C5   C6   180.00   0.0  0
 6Q4  CONST_24  C19  N7   C5   N4     0.00   0.0  0
 6Q4  CONST_25  H12  C1   C6   C5   180.00   0.0  0
 6Q4  CONST_26  H16  C14  C9   C10  180.00   0.0  0
 6Q4  CONST_27  H15  C11  C12  C13  180.00   0.0  0
 6Q4  CONST_28  H2   C13  C14  C9   180.00   0.0  0
 6Q4  CONST_29  H1   C10  C11  C12  180.00   0.0  0
 6Q4  CONST_30  C34  N17  C15  C12  180.00   0.0  0
 6Q4  CONST_31  H13  N7   C5   C6     0.00   0.0  0
 6Q4  CONST_33  C34  N17  C15  O16    0.00   0.0  0
 6Q4  CONST_34  C27  N25  C24  C23  180.00   0.0  0
 6Q4  CONST_35  H22  N25  C24  C23    0.00   0.0  0
 6Q4  CONST_37  C27  N25  C24  O26    0.00   0.0  0
 6Q4  Var_01    C23  C22  C21  C20  -10.01  30.0  1
 6Q4  Var_02    C19  C20  C21  C22  -16.55  30.0  1
 6Q4  Var_03    N37  C36  C35  C34   57.44  30.0  1
 6Q4  Var_04    N37  C38  C39  C34  -56.35  30.0  1
 6Q4  Var_05    C38  N37  C36  C35  -60.01  30.0  1
 6Q4  Var_06    C39  C38  N37  C36   59.36  30.0  1
 6Q4  Var_07    C3   N8   C9   C10   -6.17  30.0  2
 6Q4  Var_08    C9   N8   C3   N2    -0.86  30.0  1
 6Q4  Var_09    F33  C30  C6   C5   -58.70  30.0  2
 6Q4  Var_10    O16  C15  C12  C13  -44.11  30.0  2
 6Q4  Var_11    H37  C40  N37  C36   62.00  30.0  3
 6Q4  Var_12    H17  C18  N17  C34  -83.42  30.0  3
 6Q4  Var_13    C29  C27  N25  C24  147.21  30.0  3
 6Q4  Var_14    H24  C29  C27  C28  -61.19  30.0  3
 6Q4  Var_15    H9   C28  C27  N25   57.54  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
 6Q4  chir_01  C19  C20  C23  N7   positiv
 6Q4  chir_02  C23  C22  C19  C24  negativ
 6Q4  chir_03  C34  C35  C39  N17  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
 6Q4  plan-1  C5   0.020
 6Q4  plan-1  C6   0.020
 6Q4  plan-1  C1   0.020
 6Q4  plan-1  N2   0.020
 6Q4  plan-1  C3   0.020
 6Q4  plan-1  N4   0.020
 6Q4  plan-1  N7   0.020
 6Q4  plan-1  N8   0.020
 6Q4  plan-1  C30  0.020
 6Q4  plan-1  H12  0.020
 6Q4  plan-2  C10  0.020
 6Q4  plan-2  C13  0.020
 6Q4  plan-2  N8   0.020
 6Q4  plan-2  C9   0.020
 6Q4  plan-2  C11  0.020
 6Q4  plan-2  C12  0.020
 6Q4  plan-2  C14  0.020
 6Q4  plan-2  H1   0.020
 6Q4  plan-2  H2   0.020
 6Q4  plan-2  H15  0.020
 6Q4  plan-2  H16  0.020
 6Q4  plan-2  C15  0.020
 6Q4  plan-3  C12  0.020
 6Q4  plan-3  O16  0.020
 6Q4  plan-3  N17  0.020
 6Q4  plan-3  C18  0.020
 6Q4  plan-3  C34  0.020
 6Q4  plan-3  C15  0.020
 6Q4  plan-4  C5   0.020
 6Q4  plan-4  N7   0.020
 6Q4  plan-4  C19  0.020
 6Q4  plan-4  H13  0.020
 6Q4  plan-5  C24  0.020
 6Q4  plan-5  C23  0.020
 6Q4  plan-5  O26  0.020
 6Q4  plan-5  C27  0.020
 6Q4  plan-5  H22  0.020
 6Q4  plan-5  N25  0.020

