# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 13 09:07:11 2022
#   Inital geometry file: a 187 line input string
#   Ligand name: 5-[2-(3,5-dimethoxyphenyl)ethyl]-~{N}-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(CCc2cnc(Nc3ccc(N4CCC(CC4)N5CCN(C)CC5)c(OC)c3)nc2)cc(OC)c1
#
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
 H6X  H6X  5-[2-(3,5-dimethoxyphenyl)ethyl]-~{N}-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine  ligand  82  40  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_H6X
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
 H6X  C1   C  CH2   0  -0.504   -0.8618  -1.8504  14.7040
 H6X  C2   C  CR6   0   0.159   -0.2208  -3.2055  14.8184
 H6X  C3   C  CR16  0  -0.437   -0.0598  -3.9961  13.6879
 H6X  C4   C  CR6   0   0.433    0.5114  -5.2619  13.7980
 H6X  C5   C  CR16  0  -0.545    0.9221  -5.7483  15.0385
 H6X  C6   C  CR6   0   0.432    0.7512  -4.9483  16.1686
 H6X  C7   C  CR16  0  -0.431    0.1818  -3.6821  16.0602
 H6X  O8   O  O2    0  -0.472    0.6393  -5.9557  12.6511
 H6X  O9   O  O2    0  -0.472    1.1188  -5.3300  17.4066
 H6X  C10  C  CH3   0  -0.437    1.7595  -6.5769  17.5786
 H6X  C11  C  CH3   0  -0.437    1.2295  -7.2387  12.6877
 H6X  C13  C  CR6   0   0.369   -4.9295   3.9491  13.3693
 H6X  C14  C  CR16  0  -0.484   -5.2985   3.3932  12.1403
 H6X  C15  C  CR6   0   0.385   -5.7529   4.2038  11.1088
 H6X  C16  C  CR6   0   0.235   -5.9035   5.5973  11.2775
 H6X  C17  C  CR16  0  -0.322   -5.5274   6.1211  12.5109
 H6X  C18  C  CR16  0  -0.374   -5.0406   5.3253  13.5377
 H6X  N19  N  NT    0  -0.495   -6.3512   6.3904  10.2220
 H6X  C20  C  CH2   0  -0.304   -5.9798   7.7924  10.2285
 H6X  C21  C  CH2   0  -0.463   -6.3616   8.4278   8.9018
 H6X  C22  C  CH1   0  -0.062   -7.8857   8.4885   8.7453
 H6X  C23  C  CH2   0  -0.493   -8.5335   7.3190   9.5234
 H6X  C24  C  CH2   0  -0.284   -7.6507   6.0795   9.6178
 H6X  N25  N  NT    0  -0.425   -8.2697   8.6477   7.3521
 H6X  C26  C  CH2   0  -0.288   -9.6150   9.1761   7.1940
 H6X  C27  C  CH2   0  -0.326  -10.0449   9.0583   5.7407
 H6X  N28  N  NT    0  -0.407  -10.1517   7.6716   5.2917
 H6X  C29  C  CH2   0  -0.281   -9.2466   6.7908   6.0174
 H6X  C30  C  CH2   0  -0.338   -7.9926   7.5401   6.4396
 H6X  C31  C  CH3   0  -0.523  -11.5011   7.1566   5.3138
 H6X  C32  C  CR16  0  -0.042   -3.0361   0.3871  15.8897
 H6X  N33  N  N     0  -0.464   -4.0465   1.1202  13.4986
 H6X  C34  C  CR6   0   0.593   -4.0016   1.9331  14.5490
 H6X  N35  N  N     0  -0.456   -3.5259   1.6037  15.7570
 H6X  C36  C  CR6   0  -0.043   -2.9981  -0.5455  14.8560
 H6X  C37  C  CR16  0  -0.018   -3.5443  -0.0956  13.6655
 H6X  C38  C  CH2   0  -0.505   -2.3675  -1.8954  15.0027
 H6X  O39  O  O2    0  -0.467   -6.0579   3.7226   9.8858
 H6X  C40  C  CH3   0  -0.435   -5.9553   2.3353   9.6521
 H6X  H1   H  HCH2  0   0.251   -0.3840  -1.1514  15.3951
 H6X  H2   H  HCH2  0   0.252   -0.7102  -1.4525  13.6980
 H6X  H3   H  HCR6  0   0.246   -0.3666  -3.6305  12.7149
 H6X  H4   H  HCR6  0   0.297    1.3701  -6.7278  15.1219
 H6X  H5   H  HCR6  0   0.246    0.0650  -3.0705  16.9474
 H6X  H6   H  HCH3  0   0.259    1.9864  -6.6634  18.6385
 H6X  H7   H  HCH3  0   0.227    1.1177  -7.4135  17.2896
 H6X  H8   H  HCH3  0   0.227    2.6936  -6.6382  17.0140
 H6X  H9   H  HCH3  0   0.259    1.2385  -7.6035  11.6634
 H6X  H10  H  HCH3  0   0.227    2.2581  -7.2063  13.0568
 H6X  H11  H  HCH3  0   0.227    0.6567  -7.9376  13.3031
 H6X  H12  H  HNH1  0   0.404   -4.3388   3.7348  15.3078
 H6X  H13  H  HCR6  0   0.303   -5.1903   2.3313  11.9946
 H6X  H14  H  HCR6  0   0.258   -5.6114   7.1852  12.6866
 H6X  H15  H  HCR6  0   0.256   -4.7545   5.7854  14.4762
 H6X  H16  H  HCH2  0   0.242   -4.9001   7.8639  10.3803
 H6X  H17  H  HCH2  0   0.202   -6.4459   8.3649  11.0467
 H6X  H18  H  HCH2  0   0.232   -5.9079   7.8417   8.0979
 H6X  H19  H  HCH2  0   0.243   -5.9410   9.4322   8.8330
 H6X  H20  H  HCH1  0   0.233   -8.2194   9.4091   9.2350
 H6X  H21  H  HCH2  0   0.236   -8.7637   7.6539  10.5383
 H6X  H22  H  HCH2  0   0.246   -9.4920   7.0414   9.0795
 H6X  H23  H  HCH2  0   0.234   -8.1693   5.3363  10.2258
 H6X  H24  H  HCH2  0   0.216   -7.5241   5.6303   8.6283
 H6X  H26  H  HCH2  0   0.229   -9.6325  10.2264   7.5031
 H6X  H27  H  HCH2  0   0.196  -10.3577   8.6587   7.8242
 H6X  H28  H  HCH2  0   0.225   -9.3255   9.6007   5.1169
 H6X  H29  H  HCH2  0   0.240  -11.0056   9.5566   5.6017
 H6X  H31  H  HCH2  0   0.196   -9.7275   6.3682   6.9151
 H6X  H32  H  HCH2  0   0.229   -8.9731   5.9389   5.3864
 H6X  H33  H  HCH2  0   0.246   -7.3004   6.8347   6.8974
 H6X  H34  H  HCH2  0   0.227   -7.4863   7.9085   5.5393
 H6X  H35  H  HCH3  0   0.231  -12.1595   7.7832   4.7110
 H6X  H36  H  HCH3  0   0.228  -11.5199   6.1532   4.8837
 H6X  H37  H  HCH3  0   0.190  -11.9315   7.0857   6.3256
 H6X  H38  H  HCR6  0   0.265   -2.6516   0.1272  16.8725
 H6X  H39  H  HCR6  0   0.262   -3.5841  -0.7511  12.7999
 H6X  H40  H  HCH2  0   0.254   -2.8484  -2.6052  14.3253
 H6X  H41  H  HCH2  0   0.255   -2.5245  -2.2733  16.0160
 H6X  H42  H  HCH3  0   0.257   -6.2542   2.1740   8.6191
 H6X  H43  H  HCH3  0   0.223   -4.9325   1.9705   9.7819
 H6X  H44  H  HCH3  0   0.225   -6.6170   1.7581  10.3038
 H6X  N12  N  NH1   0  -0.769   -4.4611   3.2096  14.4552

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
 H6X  C29  N28  single    1.457  0.020  1.457
 H6X  C29  C30  single    1.521  0.020  1.521
 H6X  N28  C31  single    1.445  0.020  1.445
 H6X  N28  C27  single    1.462  0.020  1.462
 H6X  C27  C26  single    1.520  0.020  1.520
 H6X  C30  N25  single    1.462  0.020  1.462
 H6X  C26  N25  single    1.454  0.020  1.454
 H6X  N25  C22  single    1.454  0.020  1.454
 H6X  C23  C22  single    1.547  0.020  1.547
 H6X  C23  C24  single    1.525  0.020  1.525
 H6X  C22  C21  single    1.533  0.020  1.533
 H6X  C24  N19  single    1.466  0.020  1.466
 H6X  C21  C20  single    1.520  0.020  1.520
 H6X  O39  C40  single    1.411  0.020  1.411
 H6X  O39  C15  single    1.349  0.020  1.349
 H6X  N19  C20  single    1.450  0.020  1.450
 H6X  N19  C16  single    1.394  0.020  1.394
 H6X  C15  C16  aromatic  1.412  0.020  1.412
 H6X  C15  C14  aromatic  1.388  0.020  1.388
 H6X  C16  C17  aromatic  1.392  0.020  1.392
 H6X  C14  C13  aromatic  1.398  0.020  1.398
 H6X  C17  C18  aromatic  1.387  0.020  1.387
 H6X  N33  C37  aromatic  1.326  0.020  1.326
 H6X  N33  C34  aromatic  1.329  0.020  1.329
 H6X  C13  C18  aromatic  1.391  0.020  1.391
 H6X  C13  N12  single    1.395  0.020  1.395
 H6X  C37  C36  aromatic  1.385  0.020  1.385
 H6X  C1   C2   single    1.503  0.020  1.503
 H6X  C1   C38  single    1.536  0.020  1.536
 H6X  C2   C3   aromatic  1.389  0.020  1.389
 H6X  C2   C7   aromatic  1.390  0.020  1.390
 H6X  C3   C4   aromatic  1.393  0.020  1.393
 H6X  C7   C6   aromatic  1.393  0.020  1.393
 H6X  C4   O8   single    1.347  0.020  1.347
 H6X  C4   C5   aromatic  1.394  0.020  1.394
 H6X  O8   C11  single    1.413  0.020  1.413
 H6X  C34  N12  single    1.360  0.020  1.360
 H6X  C34  N35  aromatic  1.339  0.020  1.339
 H6X  C6   C5   aromatic  1.395  0.020  1.395
 H6X  C6   O9   single    1.347  0.020  1.347
 H6X  C36  C38  single    1.497  0.020  1.497
 H6X  C36  C32  aromatic  1.393  0.020  1.393
 H6X  O9   C10  single    1.412  0.020  1.412
 H6X  N35  C32  aromatic  1.318  0.020  1.318
 H6X  C1   H1   single    0.970  0.020  1.090
 H6X  C1   H2   single    0.970  0.020  1.090
 H6X  C3   H3   single    0.930  0.020  1.080
 H6X  C5   H4   single    0.930  0.020  1.080
 H6X  C7   H5   single    0.930  0.020  1.080
 H6X  C10  H6   single    0.970  0.020  1.090
 H6X  C10  H7   single    0.970  0.020  1.090
 H6X  C10  H8   single    0.970  0.020  1.090
 H6X  C11  H9   single    0.970  0.020  1.090
 H6X  C11  H10  single    0.970  0.020  1.090
 H6X  C11  H11  single    0.970  0.020  1.090
 H6X  N12  H12  single    0.860  0.020  1.020
 H6X  C14  H13  single    0.930  0.020  1.080
 H6X  C17  H14  single    0.930  0.020  1.080
 H6X  C18  H15  single    0.930  0.020  1.080
 H6X  C20  H16  single    0.970  0.020  1.090
 H6X  C20  H17  single    0.970  0.020  1.090
 H6X  C21  H18  single    0.970  0.020  1.090
 H6X  C21  H19  single    0.970  0.020  1.090
 H6X  C22  H20  single    0.970  0.020  1.090
 H6X  C23  H21  single    0.970  0.020  1.090
 H6X  C23  H22  single    0.970  0.020  1.090
 H6X  C24  H23  single    0.970  0.020  1.090
 H6X  C24  H24  single    0.970  0.020  1.090
 H6X  C26  H26  single    0.970  0.020  1.090
 H6X  C26  H27  single    0.970  0.020  1.090
 H6X  C27  H28  single    0.970  0.020  1.090
 H6X  C27  H29  single    0.970  0.020  1.090
 H6X  C29  H31  single    0.970  0.020  1.090
 H6X  C29  H32  single    0.970  0.020  1.090
 H6X  C30  H33  single    0.970  0.020  1.090
 H6X  C30  H34  single    0.970  0.020  1.090
 H6X  C31  H35  single    0.970  0.020  1.090
 H6X  C31  H36  single    0.970  0.020  1.090
 H6X  C31  H37  single    0.970  0.020  1.090
 H6X  C32  H38  single    0.930  0.020  1.080
 H6X  C37  H39  single    0.930  0.020  1.080
 H6X  C38  H40  single    0.970  0.020  1.090
 H6X  C38  H41  single    0.970  0.020  1.090
 H6X  C40  H42  single    0.970  0.020  1.090
 H6X  C40  H43  single    0.970  0.020  1.090
 H6X  C40  H44  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
 H6X  H2   C1   H1   106.78  3.000
 H6X  H2   C1   C38  109.02  3.000
 H6X  H1   C1   C38  108.93  3.000
 H6X  H2   C1   C2   109.83  3.000
 H6X  H1   C1   C2   109.99  3.000
 H6X  C38  C1   C2   112.14  3.000
 H6X  C7   C2   C3   119.90  3.000
 H6X  C7   C2   C1   120.05  3.000
 H6X  C3   C2   C1   120.04  3.000
 H6X  H3   C3   C4   119.57  3.000
 H6X  H3   C3   C2   120.39  3.000
 H6X  C4   C3   C2   120.03  3.000
 H6X  O8   C4   C5   123.37  3.000
 H6X  C5   C4   C3   120.54  3.000
 H6X  O8   C4   C3   116.09  3.000
 H6X  H4   C5   C6   120.54  3.000
 H6X  H4   C5   C4   120.47  3.000
 H6X  C6   C5   C4   118.98  3.000
 H6X  O9   C6   C7   116.17  3.000
 H6X  O9   C6   C5   123.28  3.000
 H6X  C7   C6   C5   120.56  3.000
 H6X  H5   C7   C6   119.56  3.000
 H6X  H5   C7   C2   120.44  3.000
 H6X  C6   C7   C2   119.99  3.000
 H6X  C11  O8   C4   119.05  3.000
 H6X  C10  O9   C6   119.08  3.000
 H6X  H8   C10  H7   108.79  3.000
 H6X  H8   C10  H6   108.70  3.000
 H6X  H7   C10  H6   108.62  3.000
 H6X  H8   C10  O9   111.98  3.000
 H6X  H7   C10  O9   112.16  3.000
 H6X  H6   C10  O9   106.47  3.000
 H6X  H11  C11  H10  108.78  3.000
 H6X  H11  C11  H9   108.67  3.000
 H6X  H10  C11  H9   108.68  3.000
 H6X  H11  C11  O8   112.10  3.000
 H6X  H10  C11  O8   112.02  3.000
 H6X  H9   C11  O8   106.48  3.000
 H6X  C18  C13  C14  118.60  3.000
 H6X  C18  C13  N12  117.21  3.000
 H6X  C14  C13  N12  124.20  3.000
 H6X  H13  C14  C15  120.52  3.000
 H6X  H13  C14  C13  118.96  3.000
 H6X  C15  C14  C13  120.48  3.000
 H6X  O39  C15  C16  115.86  3.000
 H6X  C16  C15  C14  121.50  3.000
 H6X  O39  C15  C14  122.63  3.000
 H6X  N19  C16  C17  122.93  3.000
 H6X  C17  C16  C15  116.65  3.000
 H6X  N19  C16  C15  120.35  3.000
 H6X  H14  C17  C18  118.12  3.000
 H6X  H14  C17  C16  119.55  3.000
 H6X  C18  C17  C16  122.34  3.000
 H6X  H15  C18  C17  119.35  3.000
 H6X  H15  C18  C13  120.26  3.000
 H6X  C17  C18  C13  120.40  3.000
 H6X  C24  N19  C20  115.70  3.000
 H6X  C20  N19  C16  117.66  3.000
 H6X  C24  N19  C16  118.42  3.000
 H6X  H17  C20  H16  106.30  3.000
 H6X  H17  C20  C21  108.94  3.000
 H6X  H16  C20  C21  110.01  3.000
 H6X  H17  C20  N19  113.41  3.000
 H6X  H16  C20  N19  108.48  3.000
 H6X  C21  C20  N19  109.63  3.000
 H6X  H19  C21  H18  106.69  3.000
 H6X  H19  C21  C22  109.90  3.000
 H6X  H18  C21  C22  111.02  3.000
 H6X  H19  C21  C20  110.06  3.000
 H6X  H18  C21  C20  108.26  3.000
 H6X  C22  C21  C20  110.82  3.000
 H6X  H20  C22  N25  104.83  3.000
 H6X  H20  C22  C23  106.44  3.000
 H6X  N25  C22  C23  117.02  3.000
 H6X  H20  C22  C21  106.89  3.000
 H6X  C23  C22  C21  109.57  3.000
 H6X  N25  C22  C21  111.39  3.000
 H6X  H22  C23  H21  105.68  3.000
 H6X  H22  C23  C24  109.07  3.000
 H6X  H21  C23  C24  108.27  3.000
 H6X  H22  C23  C22  110.81  3.000
 H6X  H21  C23  C22  108.88  3.000
 H6X  C24  C23  C22  113.79  3.000
 H6X  H24  C24  H23  106.22  3.000
 H6X  H24  C24  C23  110.17  3.000
 H6X  H23  C24  C23  108.24  3.000
 H6X  H24  C24  N19  110.93  3.000
 H6X  H23  C24  N19  109.63  3.000
 H6X  C23  C24  N19  111.48  3.000
 H6X  C30  N25  C26  112.51  3.000
 H6X  C26  N25  C22  112.86  3.000
 H6X  C30  N25  C22  117.72  3.000
 H6X  H27  C26  H26  106.13  3.000
 H6X  H27  C26  C27  108.63  3.000
 H6X  H26  C26  C27  109.86  3.000
 H6X  H27  C26  N25  112.98  3.000
 H6X  H26  C26  N25  109.43  3.000
 H6X  C27  C26  N25  109.72  3.000
 H6X  H29  C27  H28  106.22  3.000
 H6X  H29  C27  N28  109.25  3.000
 H6X  H28  C27  N28  110.04  3.000
 H6X  H29  C27  C26  109.60  3.000
 H6X  H28  C27  C26  108.68  3.000
 H6X  N28  C27  C26  112.83  3.000
 H6X  C31  N28  C29  110.93  3.000
 H6X  C31  N28  C27  113.69  3.000
 H6X  C29  N28  C27  112.04  3.000
 H6X  H32  C29  H31  106.26  3.000
 H6X  H32  C29  C30  109.72  3.000
 H6X  H31  C29  C30  108.81  3.000
 H6X  H32  C29  N28  109.79  3.000
 H6X  H31  C29  N28  111.49  3.000
 H6X  C30  C29  N28  110.66  3.000
 H6X  H34  C30  H33  105.61  3.000
 H6X  H34  C30  C29  108.56  3.000
 H6X  H33  C30  C29  108.76  3.000
 H6X  H34  C30  N25  110.21  3.000
 H6X  H33  C30  N25  110.42  3.000
 H6X  C29  C30  N25  112.98  3.000
 H6X  H37  C31  H36  107.21  3.000
 H6X  H37  C31  H35  107.98  3.000
 H6X  H36  C31  H35  107.45  3.000
 H6X  H37  C31  N28  113.70  3.000
 H6X  H36  C31  N28  109.74  3.000
 H6X  H35  C31  N28  110.53  3.000
 H6X  H38  C32  C36  120.09  3.000
 H6X  H38  C32  N35  116.31  3.000
 H6X  C36  C32  N35  123.60  3.000
 H6X  C37  N33  C34  116.65  3.000
 H6X  N35  C34  N33  125.06  3.000
 H6X  N35  C34  N12  114.40  3.000
 H6X  N33  C34  N12  120.55  3.000
 H6X  C34  N35  C32  116.73  3.000
 H6X  C38  C36  C37  122.90  3.000
 H6X  C38  C36  C32  122.86  3.000
 H6X  C37  C36  C32  114.19  3.000
 H6X  H39  C37  C36  120.22  3.000
 H6X  H39  C37  N33  116.04  3.000
 H6X  C36  C37  N33  123.74  3.000
 H6X  H41  C38  H40  106.68  3.000
 H6X  H41  C38  C36  110.01  3.000
 H6X  H40  C38  C36  109.86  3.000
 H6X  H41  C38  C1   109.35  3.000
 H6X  H40  C38  C1   109.27  3.000
 H6X  C36  C38  C1   111.56  3.000
 H6X  C40  O39  C15  118.98  3.000
 H6X  H44  C40  H43  108.61  3.000
 H6X  H44  C40  H42  108.76  3.000
 H6X  H43  C40  H42  108.68  3.000
 H6X  H44  C40  O39  112.11  3.000
 H6X  H43  C40  O39  112.11  3.000
 H6X  H42  C40  O39  106.45  3.000
 H6X  H12  N12  C34  112.92  3.000
 H6X  H12  N12  C13  115.00  3.000
 H6X  C34  N12  C13  131.67  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
 H6X  CONST_01  C5   C4   C3   C2      0.00   0.0  0
 H6X  CONST_02  C5   C6   C7   C2      0.00   0.0  0
 H6X  CONST_03  C6   C7   C2   C3      0.00   0.0  0
 H6X  CONST_04  C6   C5   C4   C3      0.00   0.0  0
 H6X  CONST_05  C7   C2   C3   C4      0.00   0.0  0
 H6X  CONST_06  C7   C6   C5   C4      0.00   0.0  0
 H6X  CONST_07  C16  C15  C14  C13     0.00   0.0  0
 H6X  CONST_08  C16  C17  C18  C13     0.00   0.0  0
 H6X  CONST_09  C17  C16  C15  C14     0.00   0.0  0
 H6X  CONST_10  C17  C18  C13  C14     0.00   0.0  0
 H6X  CONST_11  C18  C17  C16  C15     0.00   0.0  0
 H6X  CONST_12  C18  C13  C14  C15     0.00   0.0  0
 H6X  CONST_13  N33  C37  C36  C32     0.00   0.0  0
 H6X  CONST_14  N33  C34  N35  C32     0.00   0.0  0
 H6X  CONST_15  C36  C37  N33  C34     0.00   0.0  0
 H6X  CONST_16  C36  C32  N35  C34     0.00   0.0  0
 H6X  CONST_17  C37  N33  C34  N35     0.00   0.0  0
 H6X  CONST_18  C37  C36  C32  N35     0.00   0.0  0
 H6X  CONST_19  N19  C16  C15  C14   180.00   0.0  0
 H6X  CONST_20  N19  C16  C17  C18   180.00   0.0  0
 H6X  CONST_21  C4   C3   C2   C1    180.00   0.0  0
 H6X  CONST_22  C6   C7   C2   C1    180.00   0.0  0
 H6X  CONST_23  O8   C4   C3   C2    180.00   0.0  0
 H6X  CONST_24  O9   C6   C7   C2    180.00   0.0  0
 H6X  CONST_25  O9   C6   C5   C4    180.00   0.0  0
 H6X  CONST_26  O8   C4   C5   C6    180.00   0.0  0
 H6X  CONST_27  C15  C14  C13  N12   180.00   0.0  0
 H6X  CONST_28  C17  C18  C13  N12   180.00   0.0  0
 H6X  CONST_29  C37  N33  C34  N12   180.00   0.0  0
 H6X  CONST_30  C32  N35  C34  N12   180.00   0.0  0
 H6X  CONST_31  O39  C15  C14  C13   180.00   0.0  0
 H6X  CONST_32  O39  C15  C16  C17   180.00   0.0  0
 H6X  CONST_33  O39  C15  C16  N19     0.00   0.0  0
 H6X  CONST_34  C38  C36  C37  N33   180.00   0.0  0
 H6X  CONST_35  C38  C36  C32  N35   180.00   0.0  0
 H6X  CONST_36  H5   C7   C2   C3    180.00   0.0  0
 H6X  CONST_37  H4   C5   C4   C3    180.00   0.0  0
 H6X  CONST_38  H3   C3   C4   C5    180.00   0.0  0
 H6X  CONST_39  H14  C17  C18  C13   180.00   0.0  0
 H6X  CONST_40  H15  C18  C13  C14   180.00   0.0  0
 H6X  CONST_41  H13  C14  C15  C16   180.00   0.0  0
 H6X  CONST_42  H39  C37  C36  C32   180.00   0.0  0
 H6X  CONST_43  H38  C32  N35  C34   180.00   0.0  0
 H6X  Var_01    C24  N19  C16  C15    57.80  30.0  1
 H6X  Var_02    C23  C24  N19  C16   129.54  30.0  1
 H6X  Var_03    C21  C20  N19  C16   170.81  30.0  1
 H6X  Var_04    C22  C23  C24  N19    56.35  30.0  1
 H6X  Var_05    C22  C21  C20  N19    67.56  30.0  1
 H6X  Var_06    C29  C30  N25  C22   107.74  30.0  1
 H6X  Var_07    C27  C26  N25  C22  -168.92  30.0  1
 H6X  Var_08    N28  C29  C30  N25    62.12  30.0  1
 H6X  Var_09    N28  C27  C26  N25    64.42  30.0  1
 H6X  Var_10    C29  N28  C27  C26   -28.51  30.0  1
 H6X  Var_11    C30  C29  N28  C27   -30.73  30.0  1
 H6X  Var_12    N33  C34  N12  C13    -5.60  30.0  2
 H6X  Var_13    C34  N12  C13  C14    14.92  30.0  2
 H6X  Var_14    C37  C36  C38  C1     90.76  30.0  1
 H6X  Var_15    C36  C38  C1   C2   -178.76  30.0  3
 H6X  Var_16    C38  C1   C2   C3     94.77  30.0  2
 H6X  Var_17    H35  C31  N28  C27    56.60  30.0  3
 H6X  Var_18    H9   C11  O8   C4   -179.47  30.0  3
 H6X  Var_19    H6   C10  O9   C6    178.49  30.0  3
 H6X  Var_20    H42  C40  O39  C15   179.43  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
 H6X  chir_01  C22  N25  C23  C21  negativ

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
 H6X  plan-1  C1   0.020
 H6X  plan-1  C2   0.020
 H6X  plan-1  C3   0.020
 H6X  plan-1  C4   0.020
 H6X  plan-1  C5   0.020
 H6X  plan-1  C6   0.020
 H6X  plan-1  C7   0.020
 H6X  plan-1  O8   0.020
 H6X  plan-1  O9   0.020
 H6X  plan-1  H3   0.020
 H6X  plan-1  H4   0.020
 H6X  plan-1  H5   0.020
 H6X  plan-2  C13  0.020
 H6X  plan-2  C14  0.020
 H6X  plan-2  C15  0.020
 H6X  plan-2  C16  0.020
 H6X  plan-2  C17  0.020
 H6X  plan-2  C18  0.020
 H6X  plan-2  N19  0.020
 H6X  plan-2  O39  0.020
 H6X  plan-2  H13  0.020
 H6X  plan-2  H14  0.020
 H6X  plan-2  H15  0.020
 H6X  plan-2  N12  0.020
 H6X  plan-3  C32  0.020
 H6X  plan-3  N33  0.020
 H6X  plan-3  C34  0.020
 H6X  plan-3  N35  0.020
 H6X  plan-3  C36  0.020
 H6X  plan-3  C37  0.020
 H6X  plan-3  C38  0.020
 H6X  plan-3  H38  0.020
 H6X  plan-3  H39  0.020
 H6X  plan-3  N12  0.020

