# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jun  9 17:44:39 2020
#   Inital geometry file: a 107 line input string
#   Ligand name: (3R)-1-[(4S)-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
 ZX0  ZX0  (3R)-1-[(4S)-azepan-4-ylcarbamoyl]-3-(sulfoamino)-L-proline  ligand  43  23  .  2022-07-22  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_ZX0
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
 ZX0  S1    S  S      0   1.500  -4.4620  -0.8421   0.5796
 ZX0  O2    O  OS    -1  -0.767  -4.7110  -2.0378  -0.2429
 ZX0  O3    O  OS     0  -0.766  -5.1981   0.3361   0.0809
 ZX0  O4    O  OS     0  -0.768  -4.6350  -1.0564   2.0251
 ZX0  N5    N  NC1    0  -0.785  -2.8151  -0.5579   0.4314
 ZX0  C6    C  CH1    0  -0.149  -2.3272  -0.2189  -0.9035
 ZX0  C7    C  CH2    0  -0.444  -1.6184  -1.4254  -1.5094
 ZX0  C8    C  CH2    0  -0.292  -0.2939  -1.4444  -0.7564
 ZX0  N9    N  NT     0  -0.515  -0.0499  -0.0321  -0.4916
 ZX0  C10   C  CH1    0  -0.146  -1.1825   0.8084  -0.8360
 ZX0  C11   C  C      0   0.424  -1.4579   1.9622   0.1515
 ZX0  O12   O  O      0  -0.607  -1.3501   1.6988   1.3694
 ZX0  C13   C  C      0   0.740   1.1562   0.5151  -0.2054
 ZX0  O14   O  O      0  -0.560   1.3546   1.7271  -0.2842
 ZX0  N15   N  NH1    0  -0.699   2.1220  -0.3547   0.1979
 ZX0  C16   C  CH1    0  -0.050   3.5161   0.0235   0.3285
 ZX0  C17   C  CH2    0  -0.442   4.1437  -0.8625   1.4004
 ZX0  C18   C  CH2    0  -0.457   5.6379  -0.6604   1.6282
 ZX0  C19   C  CH2    0  -0.301   6.5047  -1.1546   0.4672
 ZX0  N20   N  NH1    0  -0.598   6.7002  -0.2637  -0.6664
 ZX0  C21   C  CH2    0  -0.290   5.6132   0.6391  -1.0092
 ZX0  C22   C  CH2    0  -0.450   4.2334  -0.0115  -1.0263
 ZX0  OX0   O  OC    -1  -0.592  -1.8316   3.0351  -0.3498
 ZX0  H5    H  HNC1   0   0.381  -2.4959   0.1178   1.1264
 ZX0  H6    H  HCH1   0   0.255  -3.1269   0.1638  -1.5438
 ZX0  H71C  H  HCH2   0   0.252  -2.1885  -2.3446  -1.3905
 ZX0  H72C  H  HCH2   0   0.233  -1.4453  -1.2639  -2.5760
 ZX0  H10   H  HCH1   0   0.224  -1.0597   1.2317  -1.8400
 ZX0  H81C  H  HCH2   0   0.232  -0.3730  -2.0216   0.1707
 ZX0  H82C  H  HCH2   0   0.240   0.5059  -1.8858  -1.3562
 ZX0  H15   H  HNH1   0   0.395   1.9314  -1.3438   0.1840
 ZX0  H16   H  HCH1   0   0.229   3.5433   1.0565   0.6848
 ZX0  H171  H  HCH2   0   0.236   3.6030  -0.6934   2.3351
 ZX0  H172  H  HCH2   0   0.214   3.9803  -1.9145   1.1338
 ZX0  H221  H  HCH2   0   0.222   4.2930  -1.0373  -1.4056
 ZX0  H222  H  HCH2   0   0.242   3.6143   0.5431  -1.7348
 ZX0  H181  H  HCH2   0   0.223   5.8617   0.3853   1.8616
 ZX0  H182  H  HCH2   0   0.235   5.9158  -1.2324   2.5171
 ZX0  H191  H  HCH2   0   0.234   7.4994  -1.4044   0.8414
 ZX0  H192  H  HCH2   0   0.203   6.0784  -2.1039   0.1203
 ZX0  H20   H  HNH1   0   0.345   7.5303   0.2902  -0.5102
 ZX0  H211  H  HCH2   0   0.191   5.5607   1.5178  -0.3467
 ZX0  H212  H  HCH2   0   0.228   5.8275   1.0374  -2.0044

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
 ZX0  S1   O2    deloc   1.472  0.020  1.472
 ZX0  S1   O3    deloc   1.476  0.020  1.476
 ZX0  S1   O4    deloc   1.471  0.020  1.471
 ZX0  S1   N5    single  1.678  0.020  1.678
 ZX0  N5   C6    single  1.461  0.020  1.461
 ZX0  C6   C7    single  1.525  0.020  1.525
 ZX0  C6   C10   single  1.539  0.020  1.539
 ZX0  C7   C8    single  1.524  0.020  1.524
 ZX0  C8   N9    single  1.458  0.020  1.458
 ZX0  N9   C10   single  1.452  0.020  1.452
 ZX0  N9   C13   single  1.355  0.020  1.355
 ZX0  C10  C11   single  1.543  0.020  1.543
 ZX0  C11  O12   deloc   1.251  0.020  1.251
 ZX0  C11  OX0   deloc   1.242  0.020  1.242
 ZX0  C13  O14   double  1.231  0.020  1.231
 ZX0  C13  N15   single  1.361  0.020  1.361
 ZX0  N15  C16   single  1.450  0.020  1.450
 ZX0  C16  C17   single  1.526  0.020  1.526
 ZX0  C16  C22   single  1.533  0.020  1.533
 ZX0  C17  C18   single  1.525  0.020  1.525
 ZX0  C18  C19   single  1.531  0.020  1.531
 ZX0  C19  N20   single  1.455  0.020  1.455
 ZX0  N20  C21   single  1.454  0.020  1.454
 ZX0  C21  C22   single  1.526  0.020  1.526
 ZX0  N5   H5    single  0.890  0.020  1.040
 ZX0  C6   H6    single  0.970  0.020  1.090
 ZX0  C7   H71C  single  0.970  0.020  1.090
 ZX0  C7   H72C  single  0.970  0.020  1.090
 ZX0  C10  H10   single  0.970  0.020  1.090
 ZX0  C8   H81C  single  0.970  0.020  1.090
 ZX0  C8   H82C  single  0.970  0.020  1.090
 ZX0  N15  H15   single  0.860  0.020  1.020
 ZX0  C16  H16   single  0.970  0.020  1.090
 ZX0  C17  H171  single  0.970  0.020  1.090
 ZX0  C17  H172  single  0.970  0.020  1.090
 ZX0  C22  H221  single  0.970  0.020  1.090
 ZX0  C22  H222  single  0.970  0.020  1.090
 ZX0  C18  H181  single  0.970  0.020  1.090
 ZX0  C18  H182  single  0.970  0.020  1.090
 ZX0  C19  H191  single  0.970  0.020  1.090
 ZX0  C19  H192  single  0.970  0.020  1.090
 ZX0  N20  H20   single  0.890  0.020  1.040
 ZX0  C21  H211  single  0.970  0.020  1.090
 ZX0  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
 ZX0  N5    S1   O4    103.11  3.000
 ZX0  N5    S1   O3    108.93  3.000
 ZX0  O4    S1   O3    112.93  3.000
 ZX0  N5    S1   O2    104.72  3.000
 ZX0  O4    S1   O2    114.25  3.000
 ZX0  O3    S1   O2    112.03  3.000
 ZX0  H5    N5   C6    111.35  3.000
 ZX0  H5    N5   S1    111.04  3.000
 ZX0  C6    N5   S1    116.61  3.000
 ZX0  H6    C6   C10   109.63  3.000
 ZX0  H6    C6   C7    112.59  3.000
 ZX0  C10   C6   C7    101.53  3.000
 ZX0  H6    C6   N5    111.83  3.000
 ZX0  C10   C6   N5    111.29  3.000
 ZX0  C7    C6   N5    109.56  3.000
 ZX0  H72C  C7   H71C  108.34  3.000
 ZX0  H72C  C7   C8    110.28  3.000
 ZX0  H71C  C7   C8    113.01  3.000
 ZX0  H72C  C7   C6    110.16  3.000
 ZX0  H71C  C7   C6    112.42  3.000
 ZX0  C8    C7   C6    102.56  3.000
 ZX0  H82C  C8   H81C  107.74  3.000
 ZX0  H82C  C8   N9    111.62  3.000
 ZX0  H81C  C8   N9    111.66  3.000
 ZX0  H82C  C8   C7    111.71  3.000
 ZX0  H81C  C8   C7    111.24  3.000
 ZX0  N9    C8   C7    102.90  3.000
 ZX0  C13   N9   C10   120.71  3.000
 ZX0  C13   N9   C8    125.36  3.000
 ZX0  C10   N9   C8    112.78  3.000
 ZX0  H10   C10  C11   108.49  3.000
 ZX0  H10   C10  N9    110.69  3.000
 ZX0  C11   C10  N9    114.84  3.000
 ZX0  H10   C10  C6    107.50  3.000
 ZX0  C11   C10  C6    113.22  3.000
 ZX0  N9    C10  C6    101.78  3.000
 ZX0  OX0   C11  O12   126.94  3.000
 ZX0  OX0   C11  C10   116.18  3.000
 ZX0  O12   C11  C10   116.76  3.000
 ZX0  N15   C13  O14   122.27  3.000
 ZX0  N15   C13  N9    115.86  3.000
 ZX0  O14   C13  N9    121.85  3.000
 ZX0  H15   N15  C16   116.05  3.000
 ZX0  H15   N15  C13   119.29  3.000
 ZX0  C16   N15  C13   122.83  3.000
 ZX0  H16   C16  C22   107.33  3.000
 ZX0  H16   C16  C17   108.03  3.000
 ZX0  C22   C16  C17   114.52  3.000
 ZX0  H16   C16  N15   107.44  3.000
 ZX0  C22   C16  N15   111.36  3.000
 ZX0  C17   C16  N15   107.89  3.000
 ZX0  H172  C17  H171  106.40  3.000
 ZX0  H172  C17  C18   108.01  3.000
 ZX0  H171  C17  C18   109.66  3.000
 ZX0  H172  C17  C16   108.95  3.000
 ZX0  H171  C17  C16   107.90  3.000
 ZX0  C18   C17  C16   115.54  3.000
 ZX0  H182  C18  H181  105.94  3.000
 ZX0  H182  C18  C19   107.69  3.000
 ZX0  H181  C18  C19   110.75  3.000
 ZX0  H182  C18  C17   107.54  3.000
 ZX0  H181  C18  C17   111.03  3.000
 ZX0  C19   C18  C17   113.50  3.000
 ZX0  H192  C19  H191  105.34  3.000
 ZX0  H192  C19  N20   109.62  3.000
 ZX0  H191  C19  N20   106.55  3.000
 ZX0  H192  C19  C18   107.40  3.000
 ZX0  H191  C19  C18   109.26  3.000
 ZX0  N20   C19  C18   117.99  3.000
 ZX0  H20   N20  C21   108.08  3.000
 ZX0  H20   N20  C19   109.01  3.000
 ZX0  C21   N20  C19   117.61  3.000
 ZX0  H212  C21  H211  105.43  3.000
 ZX0  H212  C21  C22   108.82  3.000
 ZX0  H211  C21  C22   107.69  3.000
 ZX0  H212  C21  N20   107.12  3.000
 ZX0  H211  C21  N20   112.89  3.000
 ZX0  C22   C21  N20   114.46  3.000
 ZX0  H222  C22  H221  106.37  3.000
 ZX0  H222  C22  C21   107.67  3.000
 ZX0  H221  C22  C21   110.73  3.000
 ZX0  H222  C22  C16   107.24  3.000
 ZX0  H221  C22  C16   110.65  3.000
 ZX0  C21   C22  C16   113.80  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
 ZX0  CONST_02  O14  C13  N9   C10    0.00   0.0  0
 ZX0  CONST_04  C16  N15  C13  N9   180.00   0.0  0
 ZX0  CONST_05  N15  C13  N9   C10  180.00   0.0  0
 ZX0  CONST_06  C16  N15  C13  O14    0.00   0.0  0
 ZX0  CONST_07  H15  N15  C13  N9     0.00   0.0  0
 ZX0  Var_01    N9   C8   C7   C6   -31.68  30.0  1
 ZX0  Var_02    C10  N9   C8   C7     8.42  30.0  1
 ZX0  Var_03    C6   N5   S1   O2    63.98  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
 ZX0  chir_01  C6   N5   C7   C10  positiv
 ZX0  chir_02  C10  N9   C6   C11  negativ
 ZX0  chir_03  C16  N15  C17  C22  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
 ZX0  plan-1  C8   0.020
 ZX0  plan-1  N9   0.020
 ZX0  plan-1  C10  0.020
 ZX0  plan-1  C13  0.020
 ZX0  plan-1  O14  0.020
 ZX0  plan-1  N15  0.020
 ZX0  plan-1  C16  0.020
 ZX0  plan-1  H15  0.020
 ZX0  plan-2  C10  0.020
 ZX0  plan-2  C11  0.020
 ZX0  plan-2  O12  0.020
 ZX0  plan-2  OX0  0.020

