# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 19:34:02 2021
#   Inital geometry file: a 107 line input string
#   Ligand name: (3R)-1-[(4R)-azepan-4-ylcarbamoyl]-3-(sulfoamino)-L-proline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)[C@@H]1[C@@H](CCN1C(=O)N[C@@H]2CCCNCC2)N[S](O)(=O)=O
#
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
 ZX1  ZX1  (3R)-1-[(4R)-azepan-4-ylcarbamoyl]-3-(sulfoamino)-L-proline  ligand  45  23  .  2022-03-29  2022-11-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_ZX1
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
 ZX1  S1    S  S     0   1.575   1.4204  10.6642  18.5269
 ZX1  O2    O  OS    0  -0.631   1.3669  10.7860  17.0890
 ZX1  O3    O  OS    0  -0.639   0.5637  11.5051  19.3308
 ZX1  O4    O  OS    0  -0.702   1.0789   9.1839  18.9834
 ZX1  N5    N  NC1   0  -0.764   3.0093  10.7390  18.9965
 ZX1  C6    C  CH1   0  -0.114   3.6677  12.0415  18.8843
 ZX1  C7    C  CH2   0  -0.489   3.7724  12.5987  17.4690
 ZX1  C8    C  CH2   0  -0.292   4.9252  13.5892  17.5806
 ZX1  N9    N  NT    0  -0.518   5.7391  13.0502  18.6604
 ZX1  C10   C  CH1   0  -0.184   5.1403  11.9309  19.3289
 ZX1  C11   C  C     0   0.557   5.7656  10.6167  18.8793
 ZX1  O12   O  O     0  -0.430   6.2236  10.4279  17.7834
 ZX1  C13   C  C     0   0.763   7.0462  13.3468  18.9095
 ZX1  O14   O  O     0  -0.549   7.7104  12.6555  19.6789
 ZX1  N15   N  NH1   0  -0.699   7.5431  14.4189  18.2516
 ZX1  C16   C  CH1   0  -0.044   8.8941  14.9126  18.4638
 ZX1  C17   C  CH2   0  -0.431   9.0168  15.6952  19.7752
 ZX1  C18   C  CH2   0  -0.476  10.4666  15.9657  20.1695
 ZX1  C19   C  CH2   0  -0.292  11.0873  17.2216  19.5494
 ZX1  N20   N  NH1   0  -0.594  10.7664  17.5094  18.1630
 ZX1  C21   C  CH2   0  -0.304  10.6624  16.3768  17.2636
 ZX1  C22   C  CH2   0  -0.460   9.2932  15.7004  17.2194
 ZX1  OX0   O  OH1   0  -0.590   5.7242   9.7045  19.8386
 ZX1  H4    H  H     0   0.511   1.4947   8.5138  18.4146
 ZX1  H5    H  HNC1  0   0.423   3.0852  10.3754  19.9447
 ZX1  H6    H  HCH1  0   0.296   3.1887  12.7828  19.5331
 ZX1  H71C  H  HCH2  0   0.263   4.0098  11.8035  16.7628
 ZX1  H72C  H  HCH2  0   0.275   2.8601  13.0879  17.1348
 ZX1  H10   H  HCH1  0   0.308   5.2189  12.0157  20.4151
 ZX1  H81C  H  HCH2  0   0.260   5.4873  13.6512  16.6472
 ZX1  H82C  H  HCH2  0   0.251   4.5610  14.5916  17.8234
 ZX1  HX0   H  HOH1  0   0.484   6.0856   8.8627  19.5210
 ZX1  H15   H  HNH1  0   0.400   6.9067  15.0457  17.7851
 ZX1  H16   H  HCH1  0   0.233   9.5512  14.0407  18.5361
 ZX1  H171  H  HCH2  0   0.216   8.4416  16.6258  19.7125
 ZX1  H172  H  HCH2  0   0.239   8.5461  15.0993  20.5592
 ZX1  H221  H  HCH2  0   0.236   9.2609  15.0254  16.3592
 ZX1  H222  H  HCH2  0   0.219   8.5419  16.4776  17.0295
 ZX1  H181  H  HCH2  0   0.237  10.5436  16.0624  21.2556
 ZX1  H182  H  HCH2  0   0.220  11.0687  15.0871  19.9153
 ZX1  H191  H  HCH2  0   0.223  10.7792  18.0947  20.1290
 ZX1  H192  H  HCH2  0   0.214  12.1747  17.1541  19.6647
 ZX1  H20   H  HNH1  0   0.341   9.9190  18.0583  18.1111
 ZX1  H211  H  HCH2  0   0.232  10.8879  16.7145  16.2474
 ZX1  H212  H  HCH2  0   0.225  11.4436  15.6512  17.5100

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
 ZX1  S1   O2    double  1.444  0.020  1.444
 ZX1  S1   O3    double  1.445  0.020  1.445
 ZX1  S1   O4    single  1.586  0.020  1.586
 ZX1  S1   N5    single  1.659  0.020  1.659
 ZX1  N5   C6    single  1.464  0.020  1.464
 ZX1  C6   C7    single  1.525  0.020  1.525
 ZX1  C6   C10   single  1.542  0.020  1.542
 ZX1  C7   C8    single  1.524  0.020  1.524
 ZX1  C8   N9    single  1.456  0.020  1.456
 ZX1  N9   C10   single  1.435  0.020  1.435
 ZX1  N9   C13   single  1.363  0.020  1.363
 ZX1  C10  C11   single  1.523  0.020  1.523
 ZX1  C11  O12   double  1.203  0.020  1.203
 ZX1  C11  OX0   single  1.324  0.020  1.324
 ZX1  C13  O14   double  1.229  0.020  1.229
 ZX1  C13  N15   single  1.352  0.020  1.352
 ZX1  N15  C16   single  1.454  0.020  1.454
 ZX1  C16  C17   single  1.532  0.020  1.532
 ZX1  C16  C22   single  1.526  0.020  1.526
 ZX1  C17  C18   single  1.527  0.020  1.527
 ZX1  C18  C19   single  1.532  0.020  1.532
 ZX1  C19  N20   single  1.452  0.020  1.452
 ZX1  N20  C21   single  1.450  0.020  1.450
 ZX1  C21  C22   single  1.528  0.020  1.528
 ZX1  O4   H4    single  0.850  0.020  0.980
 ZX1  N5   H5    single  0.890  0.020  1.040
 ZX1  C6   H6    single  0.970  0.020  1.090
 ZX1  C7   H71C  single  0.970  0.020  1.090
 ZX1  C7   H72C  single  0.970  0.020  1.090
 ZX1  C10  H10   single  0.970  0.020  1.090
 ZX1  C8   H81C  single  0.970  0.020  1.090
 ZX1  C8   H82C  single  0.970  0.020  1.090
 ZX1  OX0  HX0   single  0.850  0.020  0.980
 ZX1  N15  H15   single  0.860  0.020  1.020
 ZX1  C16  H16   single  0.970  0.020  1.090
 ZX1  C17  H171  single  0.970  0.020  1.090
 ZX1  C17  H172  single  0.970  0.020  1.090
 ZX1  C22  H221  single  0.970  0.020  1.090
 ZX1  C22  H222  single  0.970  0.020  1.090
 ZX1  C18  H181  single  0.970  0.020  1.090
 ZX1  C18  H182  single  0.970  0.020  1.090
 ZX1  C19  H191  single  0.970  0.020  1.090
 ZX1  C19  H192  single  0.970  0.020  1.090
 ZX1  N20  H20   single  0.890  0.020  1.040
 ZX1  C21  H211  single  0.970  0.020  1.090
 ZX1  C21  H212  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
 ZX1  N5    S1   O4     99.60  3.000
 ZX1  N5    S1   O3    112.60  3.000
 ZX1  O4    S1   O3    104.79  3.000
 ZX1  N5    S1   O2    108.28  3.000
 ZX1  O4    S1   O2    110.93  3.000
 ZX1  O3    S1   O2    118.88  3.000
 ZX1  H4    O4   S1    112.50  3.000
 ZX1  H5    N5   C6    110.83  3.000
 ZX1  H5    N5   S1    108.60  3.000
 ZX1  C6    N5   S1    116.70  3.000
 ZX1  H6    C6   C10   107.18  3.000
 ZX1  H6    C6   C7    109.42  3.000
 ZX1  C10   C6   C7    103.19  3.000
 ZX1  H6    C6   N5    111.11  3.000
 ZX1  C10   C6   N5    110.10  3.000
 ZX1  C7    C6   N5    115.29  3.000
 ZX1  H72C  C7   H71C  108.17  3.000
 ZX1  H72C  C7   C8    111.39  3.000
 ZX1  H71C  C7   C8    110.91  3.000
 ZX1  H72C  C7   C6    113.08  3.000
 ZX1  H71C  C7   C6    110.48  3.000
 ZX1  C8    C7   C6    102.80  3.000
 ZX1  H82C  C8   H81C  108.02  3.000
 ZX1  H82C  C8   N9    111.15  3.000
 ZX1  H81C  C8   N9    111.56  3.000
 ZX1  H82C  C8   C7    111.10  3.000
 ZX1  H81C  C8   C7    111.34  3.000
 ZX1  N9    C8   C7    103.69  3.000
 ZX1  C13   N9   C10   118.99  3.000
 ZX1  C13   N9   C8    126.24  3.000
 ZX1  C10   N9   C8    113.65  3.000
 ZX1  H10   C10  C11   109.32  3.000
 ZX1  H10   C10  N9    111.89  3.000
 ZX1  C11   C10  N9    111.36  3.000
 ZX1  H10   C10  C6    110.47  3.000
 ZX1  C11   C10  C6    111.64  3.000
 ZX1  N9    C10  C6    102.02  3.000
 ZX1  OX0   C11  O12   124.31  3.000
 ZX1  OX0   C11  C10   111.57  3.000
 ZX1  O12   C11  C10   124.11  3.000
 ZX1  N15   C13  O14   123.49  3.000
 ZX1  N15   C13  N9    115.83  3.000
 ZX1  O14   C13  N9    120.67  3.000
 ZX1  H15   N15  C16   116.31  3.000
 ZX1  H15   N15  C13   119.09  3.000
 ZX1  C16   N15  C13   122.65  3.000
 ZX1  H16   C16  C22   107.95  3.000
 ZX1  H16   C16  C17   107.60  3.000
 ZX1  C22   C16  C17   114.42  3.000
 ZX1  H16   C16  N15   107.28  3.000
 ZX1  C22   C16  N15   107.41  3.000
 ZX1  C17   C16  N15   111.89  3.000
 ZX1  H172  C17  H171  106.16  3.000
 ZX1  H172  C17  C18   108.71  3.000
 ZX1  H171  C17  C18   111.27  3.000
 ZX1  H172  C17  C16   107.54  3.000
 ZX1  H171  C17  C16   110.05  3.000
 ZX1  C18   C17  C16   112.81  3.000
 ZX1  H182  C18  H181  105.24  3.000
 ZX1  H182  C18  C19   109.94  3.000
 ZX1  H181  C18  C19   107.52  3.000
 ZX1  H182  C18  C17   108.67  3.000
 ZX1  H181  C18  C17   109.83  3.000
 ZX1  C19   C18  C17   115.18  3.000
 ZX1  H192  C19  H191  105.87  3.000
 ZX1  H192  C19  N20   109.40  3.000
 ZX1  H191  C19  N20   106.61  3.000
 ZX1  H192  C19  C18   108.00  3.000
 ZX1  H191  C19  C18   109.04  3.000
 ZX1  N20   C19  C18   117.35  3.000
 ZX1  H20   N20  C21   109.40  3.000
 ZX1  H20   N20  C19   109.99  3.000
 ZX1  C21   N20  C19   116.96  3.000
 ZX1  H212  C21  H211  105.47  3.000
 ZX1  H212  C21  C22   110.66  3.000
 ZX1  H211  C21  C22   107.12  3.000
 ZX1  H212  C21  N20   109.09  3.000
 ZX1  H211  C21  N20   108.67  3.000
 ZX1  C22   C21  N20   115.34  3.000
 ZX1  H222  C22  H221  106.30  3.000
 ZX1  H222  C22  C21   107.76  3.000
 ZX1  H221  C22  C21   108.81  3.000
 ZX1  H222  C22  C16   109.13  3.000
 ZX1  H221  C22  C16   108.36  3.000
 ZX1  C21   C22  C16   116.06  3.000
 ZX1  HX0   OX0  C11   110.43  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
 ZX1  CONST_01  O14  C13  N9   C8   180.00   0.0  0
 ZX1  CONST_02  O14  C13  N9   C10    0.00   0.0  0
 ZX1  CONST_03  N15  C13  N9   C8     0.00   0.0  0
 ZX1  CONST_04  C16  N15  C13  N9   180.00   0.0  0
 ZX1  CONST_05  N15  C13  N9   C10  180.00   0.0  0
 ZX1  CONST_06  C16  N15  C13  O14    0.00   0.0  0
 ZX1  CONST_07  H15  N15  C13  N9     0.00   0.0  0
 ZX1  CONST_08  HX0  OX0  C11  C10  180.00   0.0  0
 ZX1  Var_01    N9   C8   C7   C6    27.82  30.0  1
 ZX1  Var_02    C10  N9   C8   C7    -6.88  30.0  1
 ZX1  Var_03    C6   N5   S1   O2    71.04  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
 ZX1  chir_01  C6   N5   C7   C10  positiv
 ZX1  chir_02  C10  N9   C6   C11  negativ
 ZX1  chir_03  C16  N15  C17  C22  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
 ZX1  plan-1  C8   0.020
 ZX1  plan-1  N9   0.020
 ZX1  plan-1  C10  0.020
 ZX1  plan-1  C13  0.020
 ZX1  plan-1  O14  0.020
 ZX1  plan-1  N15  0.020
 ZX1  plan-1  C16  0.020
 ZX1  plan-1  H15  0.020
 ZX1  plan-2  C10  0.020
 ZX1  plan-2  C11  0.020
 ZX1  plan-2  O12  0.020
 ZX1  plan-2  OX0  0.020
 ZX1  plan-2  HX0  0.020

