# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jun  9 22:47:54 2020
#   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  43  23  .  2022-03-29  2022-03-29
;
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   1.510  -4.0835  -0.6406   1.2284
 ZX1  O2    O  OS     0  -0.764  -5.1214  -0.6319   0.1860
 ZX1  O3    O  OS     0  -0.763  -4.3689   0.2262   2.3815
 ZX1  O4    O  OS    -1  -0.757  -3.7033  -2.0047   1.6457
 ZX1  N5    N  NC1    0  -0.776  -2.7730   0.1148   0.4940
 ZX1  C6    C  CH1    0  -0.126  -2.3725  -0.2661  -0.8540
 ZX1  C7    C  CH2    0  -0.466  -1.9249  -1.7228  -1.0158
 ZX1  C8    C  CH2    0  -0.305  -0.5096  -1.7117  -0.4621
 ZX1  N9    N  NT     0  -0.510  -0.0336  -0.4018  -0.8703
 ZX1  C10   C  CH1    0  -0.168  -1.0968   0.5056  -1.2575
 ZX1  C11   C  C      0   0.423  -1.0105   1.8911  -0.5782
 ZX1  O12   O  O      0  -0.597  -0.4413   1.9538   0.5260
 ZX1  C13   C  C      0   0.738   1.2615  -0.0288  -0.9871
 ZX1  O14   O  O      0  -0.557   1.5960   0.9863  -1.5928
 ZX1  N15   N  NH1    0  -0.691   2.1741  -0.8816  -0.4280
 ZX1  C16   C  CH1    0  -0.039   3.5562  -0.4632  -0.2450
 ZX1  C17   C  CH2    0  -0.447   4.3859  -1.7208   0.0205
 ZX1  C18   C  CH2    0  -0.409   5.8985  -1.5342   0.0037
 ZX1  C19   C  CH2    0  -0.302   6.4414  -0.3918   0.8544
 ZX1  N20   N  NH1    0  -0.604   6.0697   0.8988   0.2983
 ZX1  C21   C  CH2    0  -0.273   4.8622   1.5036   0.8282
 ZX1  C22   C  CH2    0  -0.480   3.6744   0.5488   0.9047
 ZX1  OX0   O  OC    -1  -0.613  -1.5690   2.8181  -1.1960
 ZX1  H5    H  HNC1   0   0.377  -1.9918   0.2122   1.1340
 ZX1  H6    H  HCH1   0   0.258  -3.1903  -0.0201  -1.5304
 ZX1  H71C  H  HCH2   0   0.255  -2.5726  -2.4386  -0.5159
 ZX1  H72C  H  HCH2   0   0.236  -1.9010  -1.9725  -2.0792
 ZX1  H10   H  HCH1   0   0.231  -1.1134   0.6440  -2.3440
 ZX1  H81C  H  HCH2   0   0.225  -0.5087  -1.8335   0.6286
 ZX1  H82C  H  HCH2   0   0.248   0.1060  -2.5097  -0.8825
 ZX1  H15   H  HNH1   0   0.385   1.8322  -1.5155   0.2790
 ZX1  H16   H  HCH1   0   0.230   3.8839  -0.0028  -1.1792
 ZX1  H171  H  HCH2   0   0.213   4.0844  -2.1289   0.9929
 ZX1  H172  H  HCH2   0   0.232   4.1243  -2.4774  -0.7244
 ZX1  H221  H  HCH2   0   0.249   2.7718   1.1621   0.9366
 ZX1  H222  H  HCH2   0   0.217   3.6917  -0.0066   1.8478
 ZX1  H181  H  HCH2   0   0.219   6.3597  -2.4718   0.3271
 ZX1  H182  H  HCH2   0   0.209   6.2318  -1.3634  -1.0241
 ZX1  H191  H  HCH2   0   0.197   6.1355  -0.5139   1.9048
 ZX1  H192  H  HCH2   0   0.233   7.5314  -0.4579   0.8501
 ZX1  H20   H  HNH1   0   0.350   6.8324   1.5518   0.4055
 ZX1  H211  H  HCH2   0   0.195   5.0057   1.9350   1.8309
 ZX1  H212  H  HCH2   0   0.216   4.5994   2.3378   0.1711

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    deloc   1.471  0.020  1.471
 ZX1  S1   O3    deloc   1.471  0.020  1.471
 ZX1  S1   O4    deloc   1.476  0.020  1.476
 ZX1  S1   N5    single  1.682  0.020  1.682
 ZX1  N5   C6    single  1.457  0.020  1.457
 ZX1  C6   C7    single  1.533  0.020  1.533
 ZX1  C6   C10   single  1.545  0.020  1.545
 ZX1  C7   C8    single  1.520  0.020  1.520
 ZX1  C8   N9    single  1.452  0.020  1.452
 ZX1  N9   C10   single  1.450  0.020  1.450
 ZX1  N9   C13   single  1.353  0.020  1.353
 ZX1  C10  C11   single  1.545  0.020  1.545
 ZX1  C11  O12   deloc   1.244  0.020  1.244
 ZX1  C11  OX0   deloc   1.246  0.020  1.246
 ZX1  C13  O14   double  1.229  0.020  1.229
 ZX1  C13  N15   single  1.368  0.020  1.368
 ZX1  N15  C16   single  1.456  0.020  1.456
 ZX1  C16  C17   single  1.530  0.020  1.530
 ZX1  C16  C22   single  1.536  0.020  1.536
 ZX1  C17  C18   single  1.524  0.020  1.524
 ZX1  C18  C19   single  1.524  0.020  1.524
 ZX1  C19  N20   single  1.454  0.020  1.454
 ZX1  N20  C21   single  1.451  0.020  1.451
 ZX1  C21  C22   single  1.526  0.020  1.526
 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  N15  H15   single  0.890  0.020  1.040
 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    109.75  3.000
 ZX1  N5    S1   O3    103.23  3.000
 ZX1  O4    S1   O3    111.90  3.000
 ZX1  N5    S1   O2    103.75  3.000
 ZX1  O4    S1   O2    112.80  3.000
 ZX1  O3    S1   O2    114.53  3.000
 ZX1  H5    N5   C6    113.40  3.000
 ZX1  H5    N5   S1    111.57  3.000
 ZX1  C6    N5   S1    120.06  3.000
 ZX1  H6    C6   C10   110.18  3.000
 ZX1  H6    C6   C7    111.61  3.000
 ZX1  C10   C6   C7    101.89  3.000
 ZX1  H6    C6   N5    108.00  3.000
 ZX1  C10   C6   N5    109.77  3.000
 ZX1  C7    C6   N5    115.24  3.000
 ZX1  H72C  C7   H71C  108.07  3.000
 ZX1  H72C  C7   C8    109.63  3.000
 ZX1  H71C  C7   C8    113.08  3.000
 ZX1  H72C  C7   C6    109.05  3.000
 ZX1  H71C  C7   C6    113.79  3.000
 ZX1  C8    C7   C6    103.10  3.000
 ZX1  H82C  C8   H81C  107.52  3.000
 ZX1  H82C  C8   N9    111.47  3.000
 ZX1  H81C  C8   N9    112.28  3.000
 ZX1  H82C  C8   C7    112.30  3.000
 ZX1  H81C  C8   C7    111.23  3.000
 ZX1  N9    C8   C7    102.09  3.000
 ZX1  C13   N9   C10   120.41  3.000
 ZX1  C13   N9   C8    125.92  3.000
 ZX1  C10   N9   C8    113.52  3.000
 ZX1  H10   C10  C11   108.87  3.000
 ZX1  H10   C10  N9    110.79  3.000
 ZX1  C11   C10  N9    113.74  3.000
 ZX1  H10   C10  C6    108.05  3.000
 ZX1  C11   C10  C6    112.29  3.000
 ZX1  N9    C10  C6    102.89  3.000
 ZX1  OX0   C11  O12   127.42  3.000
 ZX1  OX0   C11  C10   115.09  3.000
 ZX1  O12   C11  C10   117.45  3.000
 ZX1  N15   C13  O14   122.33  3.000
 ZX1  N15   C13  N9    115.55  3.000
 ZX1  O14   C13  N9    122.08  3.000
 ZX1  H15   N15  C16   114.46  3.000
 ZX1  H15   N15  C13   116.86  3.000
 ZX1  C16   N15  C13   120.36  3.000
 ZX1  H16   C16  C22   109.84  3.000
 ZX1  H16   C16  C17   109.41  3.000
 ZX1  C22   C16  C17   111.71  3.000
 ZX1  H16   C16  N15   107.38  3.000
 ZX1  C22   C16  N15   110.89  3.000
 ZX1  C17   C16  N15   107.49  3.000
 ZX1  H172  C17  H171  106.30  3.000
 ZX1  H172  C17  C18   108.34  3.000
 ZX1  H171  C17  C18   109.15  3.000
 ZX1  H172  C17  C16   108.71  3.000
 ZX1  H171  C17  C16   108.10  3.000
 ZX1  C18   C17  C16   115.83  3.000
 ZX1  H182  C18  H181  106.45  3.000
 ZX1  H182  C18  C19   107.39  3.000
 ZX1  H181  C18  C19   109.10  3.000
 ZX1  H182  C18  C17   109.38  3.000
 ZX1  H181  C18  C17   108.07  3.000
 ZX1  C19   C18  C17   116.04  3.000
 ZX1  H192  C19  H191  105.93  3.000
 ZX1  H192  C19  N20   107.90  3.000
 ZX1  H191  C19  N20   113.11  3.000
 ZX1  H192  C19  C18   107.93  3.000
 ZX1  H191  C19  C18   110.52  3.000
 ZX1  N20   C19  C18   111.15  3.000
 ZX1  H20   N20  C21   108.69  3.000
 ZX1  H20   N20  C19   109.90  3.000
 ZX1  C21   N20  C19   116.31  3.000
 ZX1  H212  C21  H211  106.23  3.000
 ZX1  H212  C21  C22   108.68  3.000
 ZX1  H211  C21  C22   107.52  3.000
 ZX1  H212  C21  N20   107.37  3.000
 ZX1  H211  C21  N20   112.81  3.000
 ZX1  C22   C21  N20   113.91  3.000
 ZX1  H222  C22  H221  105.84  3.000
 ZX1  H222  C22  C21   110.39  3.000
 ZX1  H221  C22  C21   107.07  3.000
 ZX1  H222  C22  C16   108.17  3.000
 ZX1  H221  C22  C16   109.17  3.000
 ZX1  C21   C22  C16   115.76  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_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  Var_01    N9   C8   C7   C6   -35.08  30.0  1
 ZX1  Var_02    C10  N9   C8   C7    16.68  30.0  1
 ZX1  Var_03    C6   N5   S1   O2   -46.46  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

