# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 09:36:12 2020
#   Inital geometry file: a 180 line input string
#   Ligand name: ~{N}-[6-[1-[3-(dimethylamino)propylsulfonyl]piperidin-4-yl]-2-ethyl-imidazo[1,2-a]pyridin-3-yl]-4-(4-fluorophenyl)-~{N}-methyl-1,3-thiazol-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1nc2ccc(cn2c1N(C)c3scc(n3)c4ccc(F)cc4)C5CCN(CC5)[S](=O)(=O)CCCN(C)C
#
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
 7HR  7HR  ~{N}-[6-[1-[3-(dimethylamino)propylsulfonyl]piperidin-4-yl]-2-ethyl-imidazo[1,2-a]pyridin-3-yl]-4-(4-fluorophenyl)-~{N}-methyl-1,3-thiazol-2-amine  ligand  77  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 PERFECT
;

data_comp_7HR
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
 7HR  N12  N  NT    0  -0.569  -3.1531   1.8753  -0.8817
 7HR  C13  C  CH3   0  -0.530  -3.5879   1.8446  -2.2713
 7HR  C17  C  CR15  0  -0.612  -4.3425  -0.2842   1.9447
 7HR  C20  C  CR16  0  -0.281  -6.6318  -1.8323  -0.6019
 7HR  C21  C  CR16  0  -0.394  -7.5891  -2.8195  -0.7821
 7HR  C22  C  CR6   0   0.515  -7.8858  -3.6555   0.2753
 7HR  C24  C  CR16  0  -0.393  -7.2563  -3.5350   1.5005
 7HR  C26  C  CH1   0  -0.371   1.6997  -0.4174  -0.9407
 7HR  C28  C  CH2   0  -0.324   3.3589  -1.7394  -2.2904
 7HR  C39  C  CH3   0  -0.520   9.7449   1.7787   1.3093
 7HR  N38  N  NT    0  -0.409   9.2784   0.4149   1.1761
 7HR  C40  C  CH3   0  -0.528   9.5587  -0.3376   2.3808
 7HR  C37  C  CH2   0  -0.252   7.8756   0.3815   0.8103
 7HR  C36  C  CH2   0  -0.451   7.4213  -0.9923   0.3305
 7HR  C35  C  CH2   0  -0.630   5.9595  -0.9464  -0.0921
 7HR  O33  O  OS    0  -0.671   6.1130  -2.7678  -1.9802
 7HR  O34  O  OS    0  -0.671   5.5456  -3.5057   0.3465
 7HR  N29  N  N     0  -0.558   3.8113  -2.4096  -1.0736
 7HR  C30  C  CH2   0  -0.325   2.8174  -2.4594  -0.0039
 7HR  C31  C  CH2   0  -0.419   2.2499  -1.0856   0.3218
 7HR  C27  C  CH2   0  -0.419   2.7894  -0.3535  -2.0133
 7HR  C08  C  CR6   0   0.041   1.0935   0.9232  -0.6309
 7HR  C09  C  CR16  0  -0.023  -0.2481   1.1025  -0.7635
 7HR  N10  N  N     0  -0.512  -0.8072   2.2995  -0.4390
 7HR  C07  C  CR16  0  -0.187   1.8799   2.0098  -0.1549
 7HR  C06  C  CR16  0  -0.395   1.3128   3.2074   0.1680
 7HR  C05  C  CR56  0   0.532  -0.0799   3.3682   0.0309
 7HR  N04  N  N     0  -0.497  -0.8646   4.4026   0.2951
 7HR  C03  C  CR5   0   0.187  -2.1228   4.0028   0.0022
 7HR  C02  C  CH2   0  -0.520  -3.3042   4.8979   0.1484
 7HR  C01  C  CH3   0  -0.661  -3.3247   6.0021  -0.9064
 7HR  C11  C  CR5   0   0.325  -2.1282   2.7057  -0.4582
 7HR  C14  C  CR5   0   0.293  -3.7108   1.0024  -0.0008
 7HR  N15  N  N     0  -0.472  -4.6000   0.1193  -0.3122
 7HR  S18  S  S2    0   0.205  -3.2389   1.0164   1.6756
 7HR  C16  C  CR5   0   0.403  -4.9693  -0.6203   0.7862
 7HR  C19  C  CR6   0   0.035  -5.9761  -1.6756   0.6202
 7HR  C25  C  CR16  0  -0.311  -6.3030  -2.5446   1.6635
 7HR  H1   H  HCH3  0   0.248  -3.3606   0.8865  -2.7397
 7HR  H2   H  HCH3  0   0.254  -4.6606   2.0208  -2.3451
 7HR  H3   H  HCH3  0   0.258  -3.0661   2.6309  -2.8090
 7HR  H4   H  HCR5  0   0.299  -4.4607  -0.7044   2.9305
 7HR  H6   H  HCR6  0   0.266  -6.3919  -1.1722  -1.4242
 7HR  H7   H  HCR6  0   0.281  -8.0949  -2.9330  -1.7322
 7HR  H8   H  HCR6  0   0.282  -7.5022  -4.2047   2.3139
 7HR  H9   H  HCH1  0   0.253   0.8978  -1.0585  -1.3263
 7HR  H10  H  HCH2  0   0.279   4.1720  -1.6879  -3.0110
 7HR  H11  H  HCH2  0   0.257   2.5859  -2.3720  -2.7365
 7HR  H12  H  HCH3  0   0.233  10.8133   1.7864   1.5305
 7HR  H13  H  HCH3  0   0.233   9.5930   2.3224   0.3758
 7HR  H14  H  HCH3  0   0.191   9.2365   2.3383   2.1107
 7HR  H16  H  HCH3  0   0.192   9.0175   0.0421   3.2621
 7HR  H17  H  HCH3  0   0.236   9.3007  -1.3891   2.2589
 7HR  H18  H  HCH3  0   0.235  10.6256  -0.2909   2.6030
 7HR  H19  H  HCH2  0   0.194   7.2278   0.7140   1.6417
 7HR  H20  H  HCH2  0   0.235   7.7254   1.0977  -0.0022
 7HR  H21  H  HCH2  0   0.249   8.0469  -1.3011  -0.5091
 7HR  H22  H  HCH2  0   0.253   7.5382  -1.7359   1.1196
 7HR  H23  H  HCH2  0   0.294   5.3097  -0.6930   0.7485
 7HR  H24  H  HCH2  0   0.293   5.7941  -0.2135  -0.8848
 7HR  H25  H  HCH2  0   0.258   2.0095  -3.1129  -0.3470
 7HR  H26  H  HCH2  0   0.280   3.2437  -2.9272   0.8805
 7HR  H27  H  HCH2  0   0.233   3.0192  -0.4557   0.7797
 7HR  H28  H  HCH2  0   0.259   1.4562  -1.2005   1.0630
 7HR  H29  H  HCH2  0   0.260   2.3804   0.0474  -2.9431
 7HR  H30  H  HCH2  0   0.232   3.5944   0.3217  -1.7069
 7HR  H31  H  HCR6  0   0.300  -0.9188   0.3306  -1.1158
 7HR  H32  H  HCR6  0   0.259   2.9490   1.8861  -0.0381
 7HR  H33  H  HCR6  0   0.278   1.9012   4.0373   0.5338
 7HR  H34  H  HCH2  0   0.241  -4.2177   4.3037   0.0826
 7HR  H35  H  HCH2  0   0.249  -3.2919   5.3437   1.1458
 7HR  H36  H  HCH3  0   0.229  -2.4348   6.6273  -0.8375
 7HR  H37  H  HCH3  0   0.225  -3.3626   5.5830  -1.9125
 7HR  H38  H  HCH3  0   0.236  -4.1966   6.6434  -0.7782
 7HR  H40  H  HCR6  0   0.261  -5.8081  -2.4625   2.6224
 7HR  F23  F  F     0  -0.314  -8.8105  -4.6150   0.1118
 7HR  S32  S  S     0   1.370   5.4086  -2.5293  -0.7269

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
 7HR  N12  C13  single    1.456  0.020  1.456
 7HR  N12  C11  single    1.385  0.020  1.385
 7HR  N12  C14  single    1.360  0.020  1.360
 7HR  C17  S18  aromatic  1.727  0.020  1.727
 7HR  C17  C16  aromatic  1.359  0.020  1.359
 7HR  C20  C21  aromatic  1.387  0.020  1.387
 7HR  C20  C19  aromatic  1.396  0.020  1.396
 7HR  C21  C22  aromatic  1.380  0.020  1.380
 7HR  C22  C24  aromatic  1.383  0.020  1.383
 7HR  C22  F23  single    1.342  0.020  1.342
 7HR  C24  C25  aromatic  1.384  0.020  1.384
 7HR  C26  C31  single    1.531  0.020  1.531
 7HR  C26  C27  single    1.530  0.020  1.530
 7HR  C26  C08  single    1.504  0.020  1.504
 7HR  C28  N29  single    1.461  0.020  1.461
 7HR  C28  C27  single    1.524  0.020  1.524
 7HR  C39  N38  single    1.447  0.020  1.447
 7HR  N38  C40  single    1.448  0.020  1.448
 7HR  N38  C37  single    1.450  0.020  1.450
 7HR  C37  C36  single    1.524  0.020  1.524
 7HR  C36  C35  single    1.522  0.020  1.522
 7HR  C35  S32  single    1.792  0.020  1.792
 7HR  S32  O33  double    1.457  0.020  1.457
 7HR  S32  O34  double    1.458  0.020  1.458
 7HR  S32  N29  single    1.639  0.020  1.639
 7HR  N29  C30  single    1.461  0.020  1.461
 7HR  C30  C31  single    1.522  0.020  1.522
 7HR  C08  C09  aromatic  1.360  0.020  1.360
 7HR  C08  C07  aromatic  1.423  0.020  1.423
 7HR  C09  N10  aromatic  1.360  0.020  1.360
 7HR  N10  C05  aromatic  1.375  0.020  1.375
 7HR  N10  C11  aromatic  1.382  0.020  1.382
 7HR  C07  C06  aromatic  1.364  0.020  1.364
 7HR  C06  C05  aromatic  1.409  0.020  1.409
 7HR  C05  N04  aromatic  1.325  0.020  1.325
 7HR  N04  C03  aromatic  1.352  0.020  1.352
 7HR  C03  C02  single    1.489  0.020  1.489
 7HR  C03  C11  aromatic  1.376  0.020  1.376
 7HR  C02  C01  single    1.527  0.020  1.527
 7HR  C14  N15  aromatic  1.291  0.020  1.291
 7HR  C14  S18  aromatic  1.742  0.020  1.742
 7HR  N15  C16  aromatic  1.375  0.020  1.375
 7HR  C16  C19  single    1.468  0.020  1.468
 7HR  C19  C25  aromatic  1.397  0.020  1.397
 7HR  C13  H1   single    0.970  0.020  1.090
 7HR  C13  H2   single    0.970  0.020  1.090
 7HR  C13  H3   single    0.970  0.020  1.090
 7HR  C17  H4   single    0.930  0.020  1.080
 7HR  C20  H6   single    0.930  0.020  1.080
 7HR  C21  H7   single    0.930  0.020  1.080
 7HR  C24  H8   single    0.930  0.020  1.080
 7HR  C26  H9   single    0.970  0.020  1.090
 7HR  C28  H10  single    0.970  0.020  1.090
 7HR  C28  H11  single    0.970  0.020  1.090
 7HR  C39  H12  single    0.970  0.020  1.090
 7HR  C39  H13  single    0.970  0.020  1.090
 7HR  C39  H14  single    0.970  0.020  1.090
 7HR  C40  H16  single    0.970  0.020  1.090
 7HR  C40  H17  single    0.970  0.020  1.090
 7HR  C40  H18  single    0.970  0.020  1.090
 7HR  C37  H19  single    0.970  0.020  1.090
 7HR  C37  H20  single    0.970  0.020  1.090
 7HR  C36  H21  single    0.970  0.020  1.090
 7HR  C36  H22  single    0.970  0.020  1.090
 7HR  C35  H23  single    0.970  0.020  1.090
 7HR  C35  H24  single    0.970  0.020  1.090
 7HR  C30  H25  single    0.970  0.020  1.090
 7HR  C30  H26  single    0.970  0.020  1.090
 7HR  C31  H27  single    0.970  0.020  1.090
 7HR  C31  H28  single    0.970  0.020  1.090
 7HR  C27  H29  single    0.970  0.020  1.090
 7HR  C27  H30  single    0.970  0.020  1.090
 7HR  C09  H31  single    0.930  0.020  1.080
 7HR  C07  H32  single    0.930  0.020  1.080
 7HR  C06  H33  single    0.930  0.020  1.080
 7HR  C02  H34  single    0.970  0.020  1.090
 7HR  C02  H35  single    0.970  0.020  1.090
 7HR  C01  H36  single    0.970  0.020  1.090
 7HR  C01  H37  single    0.970  0.020  1.090
 7HR  C01  H38  single    0.970  0.020  1.090
 7HR  C25  H40  single    0.930  0.020  1.080

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
 7HR  C14  N12  C11  119.35  3.000
 7HR  C14  N12  C13  118.82  3.000
 7HR  C11  N12  C13  121.68  3.000
 7HR  H3   C13  H2   108.81  3.000
 7HR  H3   C13  H1   108.86  3.000
 7HR  H2   C13  H1   108.56  3.000
 7HR  H3   C13  N12  108.28  3.000
 7HR  H2   C13  N12  110.80  3.000
 7HR  H1   C13  N12  111.47  3.000
 7HR  H4   C17  C16  129.23  3.000
 7HR  H4   C17  S18  120.40  3.000
 7HR  C16  C17  S18  110.37  3.000
 7HR  H6   C20  C19  119.55  3.000
 7HR  H6   C20  C21  119.26  3.000
 7HR  C19  C20  C21  121.20  3.000
 7HR  H7   C21  C22  120.57  3.000
 7HR  H7   C21  C20  120.75  3.000
 7HR  C22  C21  C20  118.68  3.000
 7HR  F23  C22  C24  118.94  3.000
 7HR  F23  C22  C21  119.18  3.000
 7HR  C24  C22  C21  121.88  3.000
 7HR  H8   C24  C25  120.72  3.000
 7HR  H8   C24  C22  120.57  3.000
 7HR  C25  C24  C22  118.70  3.000
 7HR  H9   C26  C08  107.39  3.000
 7HR  H9   C26  C27  107.38  3.000
 7HR  C08  C26  C27  113.22  3.000
 7HR  H9   C26  C31  107.32  3.000
 7HR  C08  C26  C31  111.35  3.000
 7HR  C27  C26  C31  109.90  3.000
 7HR  H11  C28  H10  106.59  3.000
 7HR  H11  C28  C27  109.63  3.000
 7HR  H10  C28  C27  110.91  3.000
 7HR  H11  C28  N29  107.05  3.000
 7HR  H10  C28  N29  110.00  3.000
 7HR  C27  C28  N29  112.43  3.000
 7HR  H14  C39  H13  107.75  3.000
 7HR  H14  C39  H12  107.50  3.000
 7HR  H13  C39  H12  107.84  3.000
 7HR  H14  C39  N38  113.37  3.000
 7HR  H13  C39  N38  110.24  3.000
 7HR  H12  C39  N38  109.94  3.000
 7HR  C37  N38  C40  112.66  3.000
 7HR  C37  N38  C39  110.90  3.000
 7HR  C40  N38  C39  110.53  3.000
 7HR  H18  C40  H17  107.21  3.000
 7HR  H18  C40  H16  107.62  3.000
 7HR  H17  C40  H16  107.80  3.000
 7HR  H18  C40  N38  109.68  3.000
 7HR  H17  C40  N38  111.27  3.000
 7HR  H16  C40  N38  113.04  3.000
 7HR  H20  C37  H19  106.35  3.000
 7HR  H20  C37  C36  108.39  3.000
 7HR  H19  C37  C36  109.46  3.000
 7HR  H20  C37  N38  107.78  3.000
 7HR  H19  C37  N38  111.73  3.000
 7HR  C36  C37  N38  112.86  3.000
 7HR  H22  C36  H21  107.59  3.000
 7HR  H22  C36  C35  108.93  3.000
 7HR  H21  C36  C35  110.20  3.000
 7HR  H22  C36  C37  110.78  3.000
 7HR  H21  C36  C37  109.04  3.000
 7HR  C35  C36  C37  110.26  3.000
 7HR  H24  C35  H23  108.23  3.000
 7HR  H24  C35  S32  106.80  3.000
 7HR  H23  C35  S32  107.13  3.000
 7HR  H24  C35  C36  111.54  3.000
 7HR  H23  C35  C36  111.38  3.000
 7HR  S32  C35  C36  111.52  3.000
 7HR  C30  N29  S32  120.37  3.000
 7HR  C30  N29  C28  114.51  3.000
 7HR  S32  N29  C28  120.76  3.000
 7HR  H26  C30  H25  106.70  3.000
 7HR  H26  C30  C31  111.13  3.000
 7HR  H25  C30  C31  109.33  3.000
 7HR  H26  C30  N29  110.09  3.000
 7HR  H25  C30  N29  107.04  3.000
 7HR  C31  C30  N29  112.31  3.000
 7HR  H28  C31  H27  106.71  3.000
 7HR  H28  C31  C30  108.74  3.000
 7HR  H27  C31  C30  110.30  3.000
 7HR  H28  C31  C26  110.15  3.000
 7HR  H27  C31  C26  110.27  3.000
 7HR  C30  C31  C26  110.58  3.000
 7HR  H30  C27  H29  106.71  3.000
 7HR  H30  C27  C28  109.70  3.000
 7HR  H29  C27  C28  108.60  3.000
 7HR  H30  C27  C26  110.69  3.000
 7HR  H29  C27  C26  110.20  3.000
 7HR  C28  C27  C26  110.83  3.000
 7HR  C07  C08  C09  118.50  3.000
 7HR  C07  C08  C26  121.79  3.000
 7HR  C09  C08  C26  119.68  3.000
 7HR  H31  C09  N10  116.79  3.000
 7HR  H31  C09  C08  123.33  3.000
 7HR  N10  C09  C08  119.88  3.000
 7HR  C11  N10  C05  106.37  3.000
 7HR  C11  N10  C09  130.40  3.000
 7HR  C05  N10  C09  123.21  3.000
 7HR  H32  C07  C06  119.04  3.000
 7HR  H32  C07  C08  119.64  3.000
 7HR  C06  C07  C08  121.32  3.000
 7HR  H33  C06  C05  118.91  3.000
 7HR  H33  C06  C07  121.86  3.000
 7HR  C05  C06  C07  119.23  3.000
 7HR  N04  C05  C06  130.94  3.000
 7HR  N04  C05  N10  111.19  3.000
 7HR  C06  C05  N10  117.87  3.000
 7HR  C03  N04  C05  106.09  3.000
 7HR  C11  C03  C02  126.59  3.000
 7HR  C11  C03  N04  110.77  3.000
 7HR  C02  C03  N04  122.62  3.000
 7HR  H35  C02  H34  106.65  3.000
 7HR  H35  C02  C01  109.61  3.000
 7HR  H34  C02  C01  109.91  3.000
 7HR  H35  C02  C03  109.02  3.000
 7HR  H34  C02  C03  109.31  3.000
 7HR  C01  C02  C03  112.17  3.000
 7HR  H38  C01  H37  107.87  3.000
 7HR  H38  C01  H36  107.95  3.000
 7HR  H37  C01  H36  107.89  3.000
 7HR  H38  C01  C02  110.79  3.000
 7HR  H37  C01  C02  111.09  3.000
 7HR  H36  C01  C02  111.11  3.000
 7HR  C03  C11  N10  105.58  3.000
 7HR  C03  C11  N12  132.06  3.000
 7HR  N10  C11  N12  122.35  3.000
 7HR  S18  C14  N15  115.10  3.000
 7HR  S18  C14  N12  120.48  3.000
 7HR  N15  C14  N12  124.42  3.000
 7HR  C16  N15  C14  111.11  3.000
 7HR  C14  S18  C17   88.33  3.000
 7HR  C19  C16  N15  118.73  3.000
 7HR  C19  C16  C17  126.18  3.000
 7HR  N15  C16  C17  115.09  3.000
 7HR  C25  C19  C16  121.56  3.000
 7HR  C25  C19  C20  118.31  3.000
 7HR  C16  C19  C20  120.13  3.000
 7HR  H40  C25  C19  120.51  3.000
 7HR  H40  C25  C24  118.26  3.000
 7HR  C19  C25  C24  121.23  3.000
 7HR  N29  S32  O34  107.24  3.000
 7HR  N29  S32  O33  107.52  3.000
 7HR  O34  S32  O33  118.57  3.000
 7HR  N29  S32  C35  108.06  3.000
 7HR  O34  S32  C35  107.58  3.000
 7HR  O33  S32  C35  107.49  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
 7HR  CONST_01  N15  C14  S18  C17     0.00   0.0  0
 7HR  CONST_02  C14  N15  C16  C17     0.00   0.0  0
 7HR  CONST_03  C20  C19  C16  C17   180.00   0.0  0
 7HR  CONST_04  C25  C19  C16  C17     0.00   0.0  0
 7HR  CONST_05  C24  C22  C21  C20     0.00   0.0  0
 7HR  CONST_06  N15  C16  C19  C20     0.00   0.0  0
 7HR  CONST_07  C24  C25  C19  C20     0.00   0.0  0
 7HR  CONST_08  C16  C19  C20  C21   180.00   0.0  0
 7HR  CONST_09  C25  C19  C20  C21     0.00   0.0  0
 7HR  CONST_10  C25  C24  C22  C21     0.00   0.0  0
 7HR  CONST_11  C19  C20  C21  C22     0.00   0.0  0
 7HR  CONST_12  C19  C25  C24  C22     0.00   0.0  0
 7HR  CONST_13  C16  C19  C25  C24   180.00   0.0  0
 7HR  CONST_14  C05  N10  C09  C08     0.00   0.0  0
 7HR  CONST_15  C11  N10  C09  C08   180.00   0.0  0
 7HR  CONST_16  C05  C06  C07  C08     0.00   0.0  0
 7HR  CONST_17  C06  C07  C08  C09     0.00   0.0  0
 7HR  CONST_18  C06  C05  N10  C09     0.00   0.0  0
 7HR  CONST_19  N04  C05  N10  C09   180.00   0.0  0
 7HR  CONST_20  C03  C11  N10  C09   180.00   0.0  0
 7HR  CONST_21  C07  C08  C09  N10     0.00   0.0  0
 7HR  CONST_22  C07  C06  C05  N10     0.00   0.0  0
 7HR  CONST_23  C03  N04  C05  N10     0.00   0.0  0
 7HR  CONST_24  N04  C03  C11  N10     0.00   0.0  0
 7HR  CONST_25  N04  C05  C06  C07   180.00   0.0  0
 7HR  CONST_26  C11  N10  C05  C06   180.00   0.0  0
 7HR  CONST_27  C03  N04  C05  C06   180.00   0.0  0
 7HR  CONST_28  C03  C11  N10  C05     0.00   0.0  0
 7HR  CONST_29  C11  C03  N04  C05     0.00   0.0  0
 7HR  CONST_30  C11  N10  C05  N04     0.00   0.0  0
 7HR  CONST_31  C19  C16  N15  C14   180.00   0.0  0
 7HR  CONST_32  C16  C17  S18  C14     0.00   0.0  0
 7HR  CONST_33  S18  C17  C16  N15     0.00   0.0  0
 7HR  CONST_34  C25  C19  C16  N15   180.00   0.0  0
 7HR  CONST_35  C19  C16  C17  S18   180.00   0.0  0
 7HR  CONST_36  C16  N15  C14  S18     0.00   0.0  0
 7HR  CONST_37  N10  C09  C08  C26   180.00   0.0  0
 7HR  CONST_38  C06  C07  C08  C26   180.00   0.0  0
 7HR  CONST_39  C09  N10  C11  N12     0.00   0.0  0
 7HR  CONST_40  C05  N10  C11  N12   180.00   0.0  0
 7HR  CONST_41  N04  C03  C11  N12   180.00   0.0  0
 7HR  CONST_42  C16  N15  C14  N12   180.00   0.0  0
 7HR  CONST_43  C17  S18  C14  N12   180.00   0.0  0
 7HR  CONST_44  F23  C22  C21  C20   180.00   0.0  0
 7HR  CONST_45  C02  C03  C11  N10   180.00   0.0  0
 7HR  CONST_46  C02  C03  N04  C05   180.00   0.0  0
 7HR  CONST_47  C25  C24  C22  F23   180.00   0.0  0
 7HR  CONST_48  H40  C25  C19  C20   180.00   0.0  0
 7HR  CONST_49  H8   C24  C22  C21   180.00   0.0  0
 7HR  CONST_50  H6   C20  C21  C22   180.00   0.0  0
 7HR  CONST_51  H7   C21  C22  C24   180.00   0.0  0
 7HR  CONST_52  H31  C09  C08  C26     0.00   0.0  0
 7HR  CONST_53  H32  C07  C08  C26     0.00   0.0  0
 7HR  CONST_54  H33  C06  C07  C08   180.00   0.0  0
 7HR  CONST_55  H4   C17  S18  C14   180.00   0.0  0
 7HR  Var_01    N29  C30  C31  C26    54.11  30.0  1
 7HR  Var_02    N29  C28  C27  C26   -53.15  30.0  1
 7HR  Var_03    C31  C30  N29  C28   -52.81  30.0  1
 7HR  Var_04    C27  C28  N29  C30    52.28  30.0  1
 7HR  Var_05    C14  N12  C11  N10    84.70  30.0  2
 7HR  Var_06    N15  C14  N12  C11  -174.71  30.0  2
 7HR  Var_07    C35  S32  N29  C28    77.73  30.0  2
 7HR  Var_08    C01  C02  C03  N04    70.91  30.0  2
 7HR  Var_09    N29  S32  C35  C36   176.80  30.0  3
 7HR  Var_10    H36  C01  C02  C03   -59.95  30.0  3
 7HR  Var_11    H1   C13  N12  C11   113.16  30.0  3
 7HR  Var_12    C36  C37  N38  C39   166.06  30.0  3
 7HR  Var_13    C35  C36  C37  N38  -177.63  30.0  3
 7HR  Var_14    S32  C35  C36  C37   177.64  30.0  3
 7HR  Var_15    H16  C40  N38  C39    64.05  30.0  3
 7HR  Var_16    H12  C39  N38  C40    57.41  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
 7HR  chir_01  C26  C31  C27  C08  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
 7HR  plan-1  N12  0.020
 7HR  plan-1  C17  0.020
 7HR  plan-1  C14  0.020
 7HR  plan-1  N15  0.020
 7HR  plan-1  S18  0.020
 7HR  plan-1  C16  0.020
 7HR  plan-1  C19  0.020
 7HR  plan-1  H4   0.020
 7HR  plan-2  C20  0.020
 7HR  plan-2  C21  0.020
 7HR  plan-2  C22  0.020
 7HR  plan-2  C24  0.020
 7HR  plan-2  C16  0.020
 7HR  plan-2  C19  0.020
 7HR  plan-2  C25  0.020
 7HR  plan-2  H6   0.020
 7HR  plan-2  H7   0.020
 7HR  plan-2  H8   0.020
 7HR  plan-2  H40  0.020
 7HR  plan-2  F23  0.020
 7HR  plan-3  N12  0.020
 7HR  plan-3  C26  0.020
 7HR  plan-3  C08  0.020
 7HR  plan-3  C09  0.020
 7HR  plan-3  N10  0.020
 7HR  plan-3  C07  0.020
 7HR  plan-3  C06  0.020
 7HR  plan-3  C05  0.020
 7HR  plan-3  N04  0.020
 7HR  plan-3  C03  0.020
 7HR  plan-3  C02  0.020
 7HR  plan-3  C11  0.020
 7HR  plan-3  H31  0.020
 7HR  plan-3  H32  0.020
 7HR  plan-3  H33  0.020

