# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 20 10:00:00 2020
#   Inital geometry file: a 168 line input string
#   Ligand name: N-[4-(aminomethyl)-1,1-dioxidotetrahydro-2H-thiopyran-4-yl]-3-(1-methylcyclopentyl)-N~2~-[(1E)-N-(phenylsulfonyl)ethanimidoyl]-L-alaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(N[C@@H](CC1(C)CCCC1)C(=O)NC2(CN)CC[S](=O)(=O)CC2)=N[S](=O)(=O)c3ccccc3
#
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
 C71  C71  N-[4-(aminomethyl)-1,1-dioxidotetrahydro-2H-thiopyran-4-yl]-3-(1-methylcyclopentyl)-N~2~-[(1E)-N-(phenylsulfonyl)ethanimidoyl]-L-alaninamide  ligand  70  34  .  2022-07-24  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_C71
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
 C71  C2    C  CH2   0  -0.485   0.0427   3.3383   0.0166
 C71  C5    C  C     0   0.531   2.1685   1.0926  -2.0376
 C71  C6    C  CH3   0  -0.775   3.0303   1.4085  -3.2220
 C71  C1    C  CT    0  -0.015   0.8949   3.9873   1.1163
 C71  C3    C  CH1   0  -0.215   0.5245   1.9596  -0.4645
 C71  C9    C  CR6   0  -0.156   2.1202  -2.6287  -0.9923
 C71  N4    N  NH1   0  -0.598   1.4710   2.1054  -1.5376
 C71  N7    N  N     0  -0.627   2.0366  -0.0686  -1.4582
 C71  S8    S  S     0   1.324   2.8817  -1.3583  -1.9625
 C71  O10   O  OS    0  -0.674   2.6513  -1.6664  -3.3742
 C71  O11   O  OS    0  -0.680   4.2775  -1.2601  -1.5339
 C71  C12   C  C     0   0.578  -0.6670   1.1116  -0.9324
 C71  N13   N  NH1   0  -0.669  -1.3984   0.6165   0.0848
 C71  O14   O  O     0  -0.466  -0.9256   0.9561  -2.1099
 C71  C15   C  CT    0   0.120  -2.7058  -0.0294  -0.0297
 C71  C17   C  CH2   0  -0.442  -2.5726  -1.3913  -0.7263
 C71  C18   C  CH2   0  -0.620  -1.6716  -2.3819  -0.0015
 C71  S19   S  S     0   1.222  -2.3102  -2.7368   1.6291
 C71  C20   C  CH2   0  -0.623  -2.4351  -1.0901   2.3104
 C71  C21   C  CH2   0  -0.487  -3.2545  -0.1907   1.3947
 C71  C22   C  CR16  0  -0.224   2.2185  -2.5653   0.3938
 C71  C23   C  CR16  0  -0.237   1.6734  -3.5841   1.1550
 C71  C24   C  CR16  0  -0.227   1.0519  -4.6630   0.5344
 C71  C25   C  CR16  0  -0.250   0.9702  -4.7194  -0.8475
 C71  C26   C  CR16  0  -0.249   1.5014  -3.6952  -1.6229
 C71  C27   C  CH2   0  -0.450   0.8957   3.1121   2.4018
 C71  C28   C  CH2   0  -0.437   0.4937   4.0405   3.5472
 C71  C29   C  CH2   0  -0.439  -0.4840   5.0001   2.8792
 C71  C30   C  CH2   0  -0.443   0.2091   5.3098   1.5553
 C71  C31   C  CH3   0  -0.675   2.3202   4.2587   0.6405
 C71  O32   O  OS    0  -0.690  -3.6667  -3.2737   1.4816
 C71  O33   O  OS    0  -0.665  -1.3507  -3.5170   2.4087
 C71  C16   C  CH2   0  -0.291  -3.6962   0.8429  -0.8225
 C71  H21   H  HCH2  0   0.263  -0.0297   4.0097  -0.8458
 C71  H22A  H  HCH2  0   0.253  -0.9788   3.2459   0.3996
 C71  H61   H  HCH3  0   0.276   4.0512   1.0690  -3.0568
 C71  H62   H  HCH3  0   0.290   2.6472   0.8963  -4.1030
 C71  H63   H  HCH3  0   0.271   3.0533   2.4755  -3.4290
 C71  H3    H  HCH1  0   0.294   1.0146   1.4299   0.3598
 C71  HN4   H  HNH1  0   0.415   1.5070   2.9908  -2.0170
 C71  HN13  H  HNH1  0   0.388  -1.1150   0.8989   1.0100
 C71  H171  H  HCH2  0   0.262  -3.5680  -1.8231  -0.8531
 C71  H172  H  HCH2  0   0.281  -2.1726  -1.2535  -1.7310
 C71  H181  H  HCH2  0   0.322  -1.6256  -3.3378  -0.5255
 C71  H182  H  HCH2  0   0.298  -0.6508  -2.0122   0.1151
 C71  H201  H  HCH2  0   0.330  -2.9110  -1.1992   3.2870
 C71  H202  H  HCH2  0   0.287  -1.4166  -0.7364   2.4809
 C71  H211  H  HCH2  0   0.287  -3.3418   0.7952   1.8563
 C71  H212  H  HCH2  0   0.273  -4.2698  -0.5850   1.3273
 C71  H22   H  HCR6  0   0.277   2.7018  -1.7269   0.8778
 C71  H23   H  HCR6  0   0.266   1.7316  -3.5372   2.2335
 C71  H24   H  HCR6  0   0.265   0.6254  -5.4565   1.1324
 C71  H25   H  HCR6  0   0.269   0.4856  -5.5574  -1.3301
 C71  H26   H  HCR6  0   0.278   1.4300  -3.7381  -2.7009
 C71  H271  H  HCH2  0   0.209   0.1529   2.3100   2.3250
 C71  H272  H  HCH2  0   0.242   1.8578   2.6241   2.5690
 C71  H281  H  HCH2  0   0.220   1.3636   4.5938   3.9121
 C71  H282  H  HCH2  0   0.233   0.0699   3.5033   4.3969
 C71  H291  H  HCH2  0   0.233  -0.6915   5.8942   3.4691
 C71  H292  H  HCH2  0   0.215  -1.4407   4.4973   2.7049
 C71  H301  H  HCH2  0   0.230   0.9686   6.0800   1.7162
 C71  H302  H  HCH2  0   0.234  -0.4719   5.6983   0.7942
 C71  H311  H  HCH3  0   0.227   2.3310   4.9330  -0.2192
 C71  H312  H  HCH3  0   0.233   2.9004   4.7299   1.4364
 C71  H313  H  HCH3  0   0.231   2.8434   3.3445   0.3561
 C71  H341  H  HNH2  0   0.347  -3.0558   2.7748  -0.7581
 C71  H342  H  HNH2  0   0.357  -4.6410   2.6133  -0.5299
 C71  H161  H  HCH2  0   0.232  -3.4565   0.7904  -1.8888
 C71  H162  H  HCH2  0   0.240  -4.6819   0.3870  -0.7078
 C71  N34   N  NH2   0  -0.796  -3.7486   2.1967  -0.3025

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
 C71  C2   C1    single    1.535  0.020  1.535
 C71  C2   C3    single    1.538  0.020  1.538
 C71  C2   H21   single    0.970  0.020  1.090
 C71  C2   H22A  single    0.970  0.020  1.090
 C71  C5   C6    single    1.498  0.020  1.498
 C71  C5   N4    single    1.328  0.020  1.328
 C71  C5   N7    double    1.304  0.020  1.304
 C71  C6   H61   single    0.970  0.020  1.090
 C71  C6   H62   single    0.970  0.020  1.090
 C71  C6   H63   single    0.970  0.020  1.090
 C71  C1   C27   single    1.555  0.020  1.555
 C71  C1   C30   single    1.553  0.020  1.553
 C71  C1   C31   single    1.527  0.020  1.527
 C71  C3   N4    single    1.438  0.020  1.438
 C71  C3   C12   single    1.536  0.020  1.536
 C71  C3   H3    single    0.970  0.020  1.090
 C71  C9   S8    single    1.771  0.020  1.771
 C71  C9   C22   aromatic  1.391  0.020  1.391
 C71  C9   C26   aromatic  1.385  0.020  1.385
 C71  N4   HN4   single    0.860  0.020  1.020
 C71  N7   S8    single    1.622  0.020  1.622
 C71  S8   O10   double    1.463  0.020  1.463
 C71  S8   O11   double    1.463  0.020  1.463
 C71  C12  N13   single    1.347  0.020  1.347
 C71  C12  O14   double    1.216  0.020  1.216
 C71  N13  C15   single    1.463  0.020  1.463
 C71  N13  HN13  single    0.860  0.020  1.020
 C71  C15  C17   single    1.536  0.020  1.536
 C71  C15  C21   single    1.535  0.020  1.535
 C71  C15  C16   single    1.540  0.020  1.540
 C71  C17  C18   single    1.523  0.020  1.523
 C71  C17  H171  single    0.970  0.020  1.090
 C71  C17  H172  single    0.970  0.020  1.090
 C71  C18  S19   single    1.787  0.020  1.787
 C71  C18  H181  single    0.970  0.020  1.090
 C71  C18  H182  single    0.970  0.020  1.090
 C71  S19  C20   single    1.786  0.020  1.786
 C71  S19  O32   double    1.466  0.020  1.466
 C71  S19  O33   double    1.462  0.020  1.462
 C71  C20  C21   single    1.523  0.020  1.523
 C71  C20  H201  single    0.970  0.020  1.090
 C71  C20  H202  single    0.970  0.020  1.090
 C71  C21  H211  single    0.970  0.020  1.090
 C71  C21  H212  single    0.970  0.020  1.090
 C71  C22  C23   aromatic  1.384  0.020  1.384
 C71  C22  H22   single    0.930  0.020  1.080
 C71  C23  C24   aromatic  1.391  0.020  1.391
 C71  C23  H23   single    0.930  0.020  1.080
 C71  C24  C25   aromatic  1.385  0.020  1.385
 C71  C24  H24   single    0.930  0.020  1.080
 C71  C25  C26   aromatic  1.390  0.020  1.390
 C71  C25  H25   single    0.930  0.020  1.080
 C71  C26  H26   single    0.930  0.020  1.080
 C71  C27  C28   single    1.528  0.020  1.528
 C71  C27  H271  single    0.970  0.020  1.090
 C71  C27  H272  single    0.970  0.020  1.090
 C71  C28  C29   single    1.524  0.020  1.524
 C71  C28  H281  single    0.970  0.020  1.090
 C71  C28  H282  single    0.970  0.020  1.090
 C71  C29  C30   single    1.526  0.020  1.526
 C71  C29  H291  single    0.970  0.020  1.090
 C71  C29  H292  single    0.970  0.020  1.090
 C71  C30  H301  single    0.970  0.020  1.090
 C71  C30  H302  single    0.970  0.020  1.090
 C71  C31  H311  single    0.970  0.020  1.090
 C71  C31  H312  single    0.970  0.020  1.090
 C71  C31  H313  single    0.970  0.020  1.090
 C71  N34  C16   single    1.451  0.020  1.451
 C71  N34  H341  single    0.890  0.020  1.040
 C71  N34  H342  single    0.890  0.020  1.040
 C71  C16  H161  single    0.970  0.020  1.090
 C71  C16  H162  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
 C71  H22A  C2   H21   105.40  3.000
 C71  H22A  C2   C3    109.04  3.000
 C71  H21   C2   C3    108.90  3.000
 C71  H22A  C2   C1    107.64  3.000
 C71  H21   C2   C1    109.97  3.000
 C71  C3    C2   C1    115.42  3.000
 C71  N7    C5   N4    117.30  3.000
 C71  N7    C5   C6    126.66  3.000
 C71  N4    C5   C6    116.04  3.000
 C71  H63   C6   H62   108.37  3.000
 C71  H63   C6   H61   108.37  3.000
 C71  H62   C6   H61   107.83  3.000
 C71  H63   C6   C5    111.69  3.000
 C71  H62   C6   C5    109.76  3.000
 C71  H61   C6   C5    110.71  3.000
 C71  C31   C1   C30   110.42  3.000
 C71  C31   C1   C27   110.92  3.000
 C71  C30   C1   C27   104.23  3.000
 C71  C31   C1   C2    111.72  3.000
 C71  C30   C1   C2    108.50  3.000
 C71  C27   C1   C2    110.76  3.000
 C71  H3    C3   C12   108.02  3.000
 C71  H3    C3   N4    108.42  3.000
 C71  C12   C3   N4    109.83  3.000
 C71  H3    C3   C2    109.77  3.000
 C71  C12   C3   C2    110.32  3.000
 C71  N4    C3   C2    110.41  3.000
 C71  C26   C9   C22   121.36  3.000
 C71  C26   C9   S8    119.69  3.000
 C71  C22   C9   S8    118.87  3.000
 C71  HN4   N4   C3    117.88  3.000
 C71  HN4   N4   C5    118.20  3.000
 C71  C3    N4   C5    123.33  3.000
 C71  S8    N7   C5    121.12  3.000
 C71  O11   S8   O10   116.55  3.000
 C71  O11   S8   N7    110.64  3.000
 C71  O10   S8   N7    112.66  3.000
 C71  O11   S8   C9    107.33  3.000
 C71  O10   S8   C9    108.05  3.000
 C71  N7    S8   C9    100.14  3.000
 C71  O14   C12  N13   124.68  3.000
 C71  O14   C12  C3    122.07  3.000
 C71  N13   C12  C3    113.21  3.000
 C71  HN13  N13  C15   116.54  3.000
 C71  HN13  N13  C12   115.94  3.000
 C71  C15   N13  C12   126.04  3.000
 C71  C16   C15  C21   107.90  3.000
 C71  C16   C15  C17   108.95  3.000
 C71  C21   C15  C17   111.02  3.000
 C71  C16   C15  N13   111.42  3.000
 C71  C21   C15  N13   107.05  3.000
 C71  C17   C15  N13   110.46  3.000
 C71  H172  C17  H171  106.10  3.000
 C71  H172  C17  C18   107.69  3.000
 C71  H171  C17  C18   109.71  3.000
 C71  H172  C17  C15   109.74  3.000
 C71  H171  C17  C15   108.92  3.000
 C71  C18   C17  C15   114.36  3.000
 C71  H182  C18  H181  107.97  3.000
 C71  H182  C18  S19   107.69  3.000
 C71  H181  C18  S19   106.22  3.000
 C71  H182  C18  C17   112.57  3.000
 C71  H181  C18  C17   111.49  3.000
 C71  S19   C18  C17   110.61  3.000
 C71  O33   S19  O32   117.74  3.000
 C71  O33   S19  C20   109.54  3.000
 C71  O32   S19  C20   108.13  3.000
 C71  O33   S19  C18   110.98  3.000
 C71  O32   S19  C18   108.15  3.000
 C71  C20   S19  C18   100.95  3.000
 C71  H202  C20  H201  107.42  3.000
 C71  H202  C20  C21   113.87  3.000
 C71  H201  C20  C21   111.25  3.000
 C71  H202  C20  S19   107.04  3.000
 C71  H201  C20  S19   106.22  3.000
 C71  C21   C20  S19   110.65  3.000
 C71  H212  C21  H211  106.14  3.000
 C71  H212  C21  C20   108.93  3.000
 C71  H211  C21  C20   108.78  3.000
 C71  H212  C21  C15   108.26  3.000
 C71  H211  C21  C15   109.02  3.000
 C71  C20   C21  C15   115.32  3.000
 C71  H22   C22  C23   120.03  3.000
 C71  H22   C22  C9    120.84  3.000
 C71  C23   C22  C9    119.13  3.000
 C71  H23   C23  C24   120.18  3.000
 C71  H23   C23  C22   119.72  3.000
 C71  C24   C23  C22   120.11  3.000
 C71  H24   C24  C25   119.90  3.000
 C71  H24   C24  C23   119.91  3.000
 C71  C25   C24  C23   120.19  3.000
 C71  H25   C25  C26   119.54  3.000
 C71  H25   C25  C24   120.20  3.000
 C71  C26   C25  C24   120.26  3.000
 C71  H26   C26  C25   120.12  3.000
 C71  H26   C26  C9    120.93  3.000
 C71  C25   C26  C9    118.95  3.000
 C71  H272  C27  H271  106.31  3.000
 C71  H272  C27  C28   112.87  3.000
 C71  H271  C27  C28   108.59  3.000
 C71  H272  C27  C1    112.25  3.000
 C71  H271  C27  C1    110.71  3.000
 C71  C28   C27  C1    106.11  3.000
 C71  H282  C28  H281  107.35  3.000
 C71  H282  C28  C29   113.71  3.000
 C71  H281  C28  C29   109.75  3.000
 C71  H282  C28  C27   112.76  3.000
 C71  H281  C28  C27   110.38  3.000
 C71  C29   C28  C27   102.87  3.000
 C71  H292  C29  H291  107.23  3.000
 C71  H292  C29  C30   110.61  3.000
 C71  H291  C29  C30   112.90  3.000
 C71  H292  C29  C28   109.96  3.000
 C71  H291  C29  C28   113.64  3.000
 C71  C30   C29  C28   102.51  3.000
 C71  H302  C30  H301  106.56  3.000
 C71  H302  C30  C29   113.16  3.000
 C71  H301  C30  C29   109.31  3.000
 C71  H302  C30  C1    112.40  3.000
 C71  H301  C30  C1    109.55  3.000
 C71  C29   C30  C1    105.84  3.000
 C71  H313  C31  H312  107.26  3.000
 C71  H313  C31  H311  107.89  3.000
 C71  H312  C31  H311  107.57  3.000
 C71  H313  C31  C1    112.33  3.000
 C71  H312  C31  C1    110.22  3.000
 C71  H311  C31  C1    111.35  3.000
 C71  H162  C16  H161  106.26  3.000
 C71  H162  C16  N34   108.62  3.000
 C71  H161  C16  N34   113.69  3.000
 C71  H162  C16  C15   106.86  3.000
 C71  H161  C16  C15   109.49  3.000
 C71  N34   C16  C15   111.55  3.000
 C71  H342  N34  H341  105.54  3.000
 C71  H342  N34  C16   109.62  3.000
 C71  H341  N34  C16   110.33  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
 C71  CONST_01  C24   C23  C22  C9      0.00   0.0  0
 C71  CONST_02  C24   C25  C26  C9      0.00   0.0  0
 C71  CONST_03  C25   C26  C9   C22     0.00   0.0  0
 C71  CONST_04  C25   C24  C23  C22     0.00   0.0  0
 C71  CONST_05  C26   C9   C22  C23     0.00   0.0  0
 C71  CONST_06  C26   C25  C24  C23     0.00   0.0  0
 C71  CONST_07  C23   C22  C9   S8    180.00   0.0  0
 C71  CONST_08  C25   C26  C9   S8    180.00   0.0  0
 C71  CONST_09  H23   C23  C22  C9    180.00   0.0  0
 C71  CONST_10  H25   C25  C26  C9    180.00   0.0  0
 C71  CONST_11  H26   C26  C9   C22   180.00   0.0  0
 C71  CONST_12  H24   C24  C23  C22   180.00   0.0  0
 C71  CONST_13  H22   C22  C23  C24   180.00   0.0  0
 C71  CONST_14  C15   N13  C12  C3    180.00   0.0  0
 C71  CONST_15  C15   N13  C12  O14     0.00   0.0  0
 C71  CONST_16  C3    N4   C5   C6    180.00   0.0  0
 C71  CONST_17  S8    N7   C5   C6      0.00   0.0  0
 C71  CONST_18  N7    C5   N4   C3      0.00   0.0  0
 C71  CONST_19  S8    N7   C5   N4    180.00   0.0  0
 C71  CONST_20  HN13  N13  C12  C3      0.00   0.0  0
 C71  CONST_21  HN4   N4   C5   C6      0.00   0.0  0
 C71  Var_01    C29   C28  C27  C1     33.75  30.0  1
 C71  Var_02    C28   C29  C30  C1     36.54  30.0  1
 C71  Var_03    S19   C18  C17  C15    60.95  30.0  1
 C71  Var_04    S19   C20  C21  C15   -59.22  30.0  1
 C71  Var_05    C20   S19  C18  C17   -55.05  30.0  1
 C71  Var_06    C21   C20  S19  C18    53.94  30.0  1
 C71  Var_07    C30   C29  C28  C27   -43.13  30.0  1
 C71  Var_08    C22   C9   S8   N7    -62.79  30.0  3
 C71  Var_09    C9    S8   N7   C5   -172.07  30.0  3
 C71  Var_10    H341  N34  C16  C15    89.19  30.0  3
 C71  Var_11    H61   C6   C5   N4    128.08  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
 C71  chir_01  C1   C27  C30  C31  negativ
 C71  chir_02  C3   N4   C12  C2   positiv
 C71  chir_03  C15  C16  C21  C17  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
 C71  plan-1  C9    0.020
 C71  plan-1  S8    0.020
 C71  plan-1  C22   0.020
 C71  plan-1  C23   0.020
 C71  plan-1  C24   0.020
 C71  plan-1  C25   0.020
 C71  plan-1  C26   0.020
 C71  plan-1  H22   0.020
 C71  plan-1  H23   0.020
 C71  plan-1  H24   0.020
 C71  plan-1  H25   0.020
 C71  plan-1  H26   0.020
 C71  plan-2  C3    0.020
 C71  plan-2  C12   0.020
 C71  plan-2  N13   0.020
 C71  plan-2  O14   0.020
 C71  plan-2  C15   0.020
 C71  plan-2  HN13  0.020
 C71  plan-3  C5    0.020
 C71  plan-3  C6    0.020
 C71  plan-3  C3    0.020
 C71  plan-3  N4    0.020
 C71  plan-3  N7    0.020
 C71  plan-3  S8    0.020
 C71  plan-3  HN4   0.020

