# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 17:45:34 2021
#   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  45  23  .  2022-07-22  2022-11-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

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   1.589   1.4466  10.4583  18.8205
 ZX0  O2    O  OS    0  -0.706   1.3307  10.5989  17.2357
 ZX0  O3    O  OS    0  -0.643   0.8055  11.6100  19.4216
 ZX0  O4    O  OS    0  -0.638   1.0343   9.1321  19.2165
 ZX0  N5    N  NC1   0  -0.783   3.0817  10.5041  18.9435
 ZX0  C6    C  CH1   0  -0.090   3.7525  11.7955  19.0445
 ZX0  C7    C  CH2   0  -0.495   3.5887  12.7004  17.8286
 ZX0  C8    C  CH2   0  -0.291   4.7697  13.6552  17.9549
 ZX0  N9    N  NT    0  -0.517   5.7659  12.8762  18.6771
 ZX0  C10   C  CH1   0  -0.188   5.2799  11.6054  19.1349
 ZX0  C11   C  C     0   0.555   5.7616  10.4743  18.2362
 ZX0  O12   O  O     0  -0.429   5.9919  10.5958  17.0620
 ZX0  C13   C  C     0   0.756   7.1108  13.1066  18.7005
 ZX0  O14   O  O     0  -0.550   7.8784  12.2525  19.1412
 ZX0  N15   N  NH1   0  -0.693   7.5137  14.3016  18.2164
 ZX0  C16   C  CH1   0  -0.075   8.9021  14.7282  18.1858
 ZX0  C17   C  CH2   0  -0.418   9.3016  15.1179  16.7592
 ZX0  C18   C  CH2   0  -0.479  10.8142  15.2597  16.5929
 ZX0  C19   C  CH2   0  -0.271  11.3982  16.6257  16.9474
 ZX0  N20   N  NH1   0  -0.602  10.7231  17.2725  18.0563
 ZX0  C21   C  CH2   0  -0.310  10.5074  16.4566  19.2395
 ZX0  C22   C  CH2   0  -0.396   9.1244  15.8163  19.2354
 ZX0  OX0   O  OH1   0  -0.590   5.8704   9.3349  18.9033
 ZX0  H2    H  H     0   0.506   0.4749  10.9814  16.9772
 ZX0  H5    H  HNC1  0   0.430   3.3801   9.8309  19.6430
 ZX0  H6    H  HCH1  0   0.297   3.4401  12.3308  19.9464
 ZX0  H71C  H  HCH2  0   0.264   3.6620  12.1189  16.9098
 ZX0  H72C  H  HCH2  0   0.273   2.6404  13.2345  17.8201
 ZX0  H10   H  HCH1  0   0.308   5.5773  11.4011  20.1656
 ZX0  H81C  H  HCH2  0   0.259   5.1338  13.9639  16.9734
 ZX0  H82C  H  HCH2  0   0.253   4.4933  14.5547  18.5116
 ZX0  HX0   H  HOH1  0   0.485   6.1203   8.6157  18.3030
 ZX0  H15   H  HNH1  0   0.402   6.8247  15.0008  17.9878
 ZX0  H16   H  HCH1  0   0.239   9.4994  13.8568  18.4620
 ZX0  H171  H  HCH2  0   0.233   8.9510  14.3204  16.0996
 ZX0  H172  H  HCH2  0   0.220   8.7835  16.0303  16.4475
 ZX0  H221  H  HCH2  0   0.209   8.3890  16.6141  19.0862
 ZX0  H222  H  HCH2  0   0.223   8.9249  15.3838  20.2205
 ZX0  H181  H  HCH2  0   0.222  11.2959  14.4813  17.1919
 ZX0  H182  H  HCH2  0   0.243  11.0904  15.0420  15.5591
 ZX0  H191  H  HCH2  0   0.195  12.4771  16.4934  17.1229
 ZX0  H192  H  HCH2  0   0.215  11.3099  17.2894  16.0825
 ZX0  H20   H  HNH1  0   0.351  11.2360  18.1062  18.3052
 ZX0  H211  H  HCH2  0   0.201  11.2871  15.6936  19.3859
 ZX0  H212  H  HCH2  0   0.237  10.5639  17.1093  20.1128

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    single  1.595  0.020  1.595
 ZX0  S1   O3    double  1.449  0.020  1.449
 ZX0  S1   O4    double  1.444  0.020  1.444
 ZX0  S1   N5    single  1.640  0.020  1.640
 ZX0  N5   C6    single  1.459  0.020  1.459
 ZX0  C6   C7    single  1.524  0.020  1.524
 ZX0  C6   C10   single  1.542  0.020  1.542
 ZX0  C7   C8    single  1.524  0.020  1.524
 ZX0  C8   N9    single  1.456  0.020  1.456
 ZX0  N9   C10   single  1.436  0.020  1.436
 ZX0  N9   C13   single  1.365  0.020  1.365
 ZX0  C10  C11   single  1.523  0.020  1.523
 ZX0  C11  O12   double  1.203  0.020  1.203
 ZX0  C11  OX0   single  1.325  0.020  1.325
 ZX0  C13  O14   double  1.230  0.020  1.230
 ZX0  C13  N15   single  1.351  0.020  1.351
 ZX0  N15  C16   single  1.453  0.020  1.453
 ZX0  C16  C17   single  1.532  0.020  1.532
 ZX0  C16  C22   single  1.528  0.020  1.528
 ZX0  C17  C18   single  1.528  0.020  1.528
 ZX0  C18  C19   single  1.527  0.020  1.527
 ZX0  C19  N20   single  1.451  0.020  1.451
 ZX0  N20  C21   single  1.453  0.020  1.453
 ZX0  C21  C22   single  1.524  0.020  1.524
 ZX0  O2   H2    single  0.850  0.020  0.980
 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  OX0  HX0   single  0.850  0.020  0.980
 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    106.83  3.000
 ZX0  N5    S1   O3    112.82  3.000
 ZX0  O4    S1   O3    119.34  3.000
 ZX0  N5    S1   O2     98.31  3.000
 ZX0  O4    S1   O2    109.42  3.000
 ZX0  O3    S1   O2    108.06  3.000
 ZX0  H2    O2   S1    111.27  3.000
 ZX0  H5    N5   C6    113.83  3.000
 ZX0  H5    N5   S1    109.03  3.000
 ZX0  C6    N5   S1    119.22  3.000
 ZX0  H6    C6   C10   107.14  3.000
 ZX0  H6    C6   C7    109.65  3.000
 ZX0  C10   C6   C7    103.09  3.000
 ZX0  H6    C6   N5    111.03  3.000
 ZX0  C10   C6   N5    110.51  3.000
 ZX0  C7    C6   N5    114.89  3.000
 ZX0  H72C  C7   H71C  108.29  3.000
 ZX0  H72C  C7   C8    111.62  3.000
 ZX0  H71C  C7   C8    110.62  3.000
 ZX0  H72C  C7   C6    113.03  3.000
 ZX0  H71C  C7   C6    110.39  3.000
 ZX0  C8    C7   C6    102.86  3.000
 ZX0  H82C  C8   H81C  108.03  3.000
 ZX0  H82C  C8   N9    111.13  3.000
 ZX0  H81C  C8   N9    111.65  3.000
 ZX0  H82C  C8   C7    111.21  3.000
 ZX0  H81C  C8   C7    111.17  3.000
 ZX0  N9    C8   C7    103.65  3.000
 ZX0  C13   N9   C10   118.53  3.000
 ZX0  C13   N9   C8    126.32  3.000
 ZX0  C10   N9   C8    113.59  3.000
 ZX0  H10   C10  C11   109.39  3.000
 ZX0  H10   C10  N9    111.99  3.000
 ZX0  C11   C10  N9    111.24  3.000
 ZX0  H10   C10  C6    110.38  3.000
 ZX0  C11   C10  C6    111.73  3.000
 ZX0  N9    C10  C6    101.98  3.000
 ZX0  OX0   C11  O12   124.25  3.000
 ZX0  OX0   C11  C10   111.57  3.000
 ZX0  O12   C11  C10   124.17  3.000
 ZX0  N15   C13  O14   123.82  3.000
 ZX0  N15   C13  N9    115.92  3.000
 ZX0  O14   C13  N9    120.26  3.000
 ZX0  H15   N15  C16   116.41  3.000
 ZX0  H15   N15  C13   119.41  3.000
 ZX0  C16   N15  C13   123.53  3.000
 ZX0  H16   C16  C22   108.36  3.000
 ZX0  H16   C16  C17   107.21  3.000
 ZX0  C22   C16  C17   114.87  3.000
 ZX0  H16   C16  N15   106.44  3.000
 ZX0  C22   C16  N15   109.49  3.000
 ZX0  C17   C16  N15   110.10  3.000
 ZX0  H172  C17  H171  106.54  3.000
 ZX0  H172  C17  C18   111.11  3.000
 ZX0  H171  C17  C18   108.63  3.000
 ZX0  H172  C17  C16   110.72  3.000
 ZX0  H171  C17  C16   107.03  3.000
 ZX0  C18   C17  C16   112.52  3.000
 ZX0  H182  C18  H181  105.38  3.000
 ZX0  H182  C18  C19   107.54  3.000
 ZX0  H181  C18  C19   109.93  3.000
 ZX0  H182  C18  C17   109.56  3.000
 ZX0  H181  C18  C17   108.07  3.000
 ZX0  C19   C18  C17   115.86  3.000
 ZX0  H192  C19  H191  106.15  3.000
 ZX0  H192  C19  N20   107.24  3.000
 ZX0  H191  C19  N20   112.82  3.000
 ZX0  H192  C19  C18   109.17  3.000
 ZX0  H191  C19  C18   107.71  3.000
 ZX0  N20   C19  C18   113.47  3.000
 ZX0  H20   N20  C21   109.77  3.000
 ZX0  H20   N20  C19   108.67  3.000
 ZX0  C21   N20  C19   116.18  3.000
 ZX0  H212  C21  H211  105.74  3.000
 ZX0  H212  C21  C22   107.48  3.000
 ZX0  H211  C21  C22   110.61  3.000
 ZX0  H212  C21  N20   107.93  3.000
 ZX0  H211  C21  N20   113.10  3.000
 ZX0  C22   C21  N20   111.61  3.000
 ZX0  H222  C22  H221  106.75  3.000
 ZX0  H222  C22  C21   109.21  3.000
 ZX0  H221  C22  C21   107.68  3.000
 ZX0  H222  C22  C16   108.08  3.000
 ZX0  H221  C22  C16   109.12  3.000
 ZX0  C21   C22  C16   115.66  3.000
 ZX0  HX0   OX0  C11   110.32  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_01  O14  C13  N9   C8   180.00   0.0  0
 ZX0  CONST_02  O14  C13  N9   C10    0.00   0.0  0
 ZX0  CONST_03  N15  C13  N9   C8     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  CONST_08  HX0  OX0  C11  C10  180.00   0.0  0
 ZX0  Var_01    N9   C8   C7   C6    27.67  30.0  1
 ZX0  Var_02    C10  N9   C8   C7    -6.39  30.0  1
 ZX0  Var_03    C6   N5   S1   O2    86.92  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
 ZX0  plan-2  HX0  0.020

