# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 01:04:40 2020
#   Inital geometry file: a 101 line input string
#   Ligand name: (2R,4S)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-[(2-{[(Z)-iminomethyl]amino}ethyl)sulfanyl]-3,4-dihydro-2H-pyrrole-5-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](O)[C@H]([C@H]1C[C@H](SCCNC=N)C(=N1)C(O)=O)C(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
 HIW  HIW  '(2R,4S)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-[(2-{[(Z)-iminomethyl]amino}ethyl)sulfanyl]-3,4-dihydro-2H-pyrrole-5-carboxylic acid'  ligand  38  21  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HIW
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
 HIW  O31  O  O      0  -0.589  -1.1993   2.7254   0.1497
 HIW  C31  C  C      0   0.376  -0.4079   2.2117  -0.6647
 HIW  O32  O  OC    -1  -0.590  -0.0880   2.6338  -1.7875
 HIW  C3   C  CR5    0   0.133   0.2542   0.9280  -0.1868
 HIW  N4   N  N      0  -0.339   1.3435   0.4999  -0.6723
 HIW  C2   C  CR15   0  -0.459  -0.3237   0.0712   0.9141
 HIW  C1   C  CH2    0  -0.469   0.8887  -0.7784   1.2891
 HIW  C5   C  CR15   0  -0.092   1.7490  -0.7172   0.0159
 HIW  C6   C  CH1    0  -0.378   3.2636  -0.8029   0.2422
 HIW  C7   C  C      0   0.402   3.7353   0.2679   1.2483
 HIW  O71  O  O      0  -0.597   3.8164   1.4371   0.8238
 HIW  O72  O  OC    -1  -0.620   3.9816  -0.1123   2.4127
 HIW  C61  C  CH1    0   0.065   4.0400  -0.7052  -1.0758
 HIW  O62  O  OH1    0  -0.674   3.5572  -1.6206  -2.0493
 HIW  C62  C  CH3    0  -0.690   5.5362  -0.8974  -0.8667
 HIW  S21  S  S2     0  -0.029  -1.6159  -1.0415   0.2458
 HIW  C22  C  CH2    0  -0.574  -3.0453   0.0554   0.0206
 HIW  C23  C  CH2    0  -0.233  -4.3062  -0.7954   0.0309
 HIW  N24  N  NH1    0  -0.600  -5.4563   0.0318  -0.2435
 HIW  C25  C  C1     0   0.108  -6.7200  -0.4097  -0.0625
 HIW  N26  N  N      0  -0.663  -6.9964  -1.5306   0.4809
 HIW  H5   H  HCR5   0   0.288  -0.7530   0.6344   1.7413
 HIW  H6   H  HCH2   0   0.262   1.4028  -0.3121   2.1311
 HIW  H7   H  HCH2   0   0.247   0.6416  -1.7972   1.5903
 HIW  H8   H  HCR5   0   0.234   1.4763  -1.5508  -0.6432
 HIW  H9   H  HCH1   0   0.200   3.4601  -1.7936   0.6739
 HIW  H11  H  HCH1   0   0.214   3.8608   0.2838  -1.4984
 HIW  H12  H  HOH1   0   0.434   3.6951  -2.5123  -1.7119
 HIW  H13  H  HCH3   0   0.213   5.7492  -1.8742  -0.4235
 HIW  H14  H  HCH3   0   0.229   6.0723  -0.8345  -1.8150
 HIW  H15  H  HCH3   0   0.228   5.9494  -0.1360  -0.2061
 HIW  H16  H  HCH2   0   0.274  -3.0676   0.7841   0.8302
 HIW  H17  H  HCH2   0   0.261  -2.9587   0.6015  -0.9199
 HIW  H18  H  HCH2   0   0.226  -4.2228  -1.6112  -0.6984
 HIW  H19  H  HCH2   0   0.241  -4.4282  -1.2604   1.0100
 HIW  H20  H  HNH1   0   0.396  -5.3306   0.8108  -0.8679
 HIW  H21  H  H      0   0.233  -7.4649   0.3059  -0.4148
 HIW  H22  H  H      0   0.331  -8.0013  -1.6315   0.5473

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
 HIW  C62  C61  single  1.523  0.020  1.523
 HIW  O62  C61  single  1.421  0.020  1.421
 HIW  C61  C6   single  1.533  0.020  1.533
 HIW  O71  C7   deloc   1.247  0.020  1.247
 HIW  C1   C2   single  1.527  0.020  1.527
 HIW  C1   C5   single  1.538  0.020  1.538
 HIW  C7   C6   single  1.543  0.020  1.543
 HIW  C7   O72  deloc   1.249  0.020  1.249
 HIW  C6   C5   single  1.534  0.020  1.534
 HIW  C2   C3   single  1.510  0.020  1.510
 HIW  C2   S21  single  1.831  0.020  1.831
 HIW  C5   N4   single  1.456  0.020  1.456
 HIW  C3   N4   double  1.267  0.020  1.267
 HIW  C3   C31  single  1.521  0.020  1.521
 HIW  O31  C31  deloc   1.246  0.020  1.246
 HIW  C31  O32  deloc   1.241  0.020  1.241
 HIW  S21  C22  single  1.816  0.020  1.816
 HIW  C22  C23  single  1.521  0.020  1.521
 HIW  N26  C25  double  1.276  0.020  1.276
 HIW  C25  N24  single  1.351  0.020  1.351
 HIW  N24  C23  single  1.443  0.020  1.443
 HIW  C2   H5   single  0.970  0.020  1.090
 HIW  C1   H6   single  0.970  0.020  1.090
 HIW  C1   H7   single  0.970  0.020  1.090
 HIW  C5   H8   single  0.970  0.020  1.090
 HIW  C6   H9   single  0.970  0.020  1.090
 HIW  C61  H11  single  0.970  0.020  1.090
 HIW  O62  H12  single  0.850  0.020  0.980
 HIW  C62  H13  single  0.970  0.020  1.090
 HIW  C62  H14  single  0.970  0.020  1.090
 HIW  C62  H15  single  0.970  0.020  1.090
 HIW  C22  H16  single  0.970  0.020  1.090
 HIW  C22  H17  single  0.970  0.020  1.090
 HIW  C23  H18  single  0.970  0.020  1.090
 HIW  C23  H19  single  0.970  0.020  1.090
 HIW  N24  H20  single  0.890  0.020  1.040
 HIW  C25  H21  single  0.930  0.020  1.080
 HIW  N26  H22  single  0.890  0.020  1.040

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
 HIW  C3   C31  O32  117.31  3.000
 HIW  O32  C31  O31  127.92  3.000
 HIW  C3   C31  O31  114.76  3.000
 HIW  C2   C3   N4   114.62  3.000
 HIW  N4   C3   C31  122.61  3.000
 HIW  C2   C3   C31  122.77  3.000
 HIW  C5   N4   C3   109.92  3.000
 HIW  H5   C2   S21  108.26  3.000
 HIW  H5   C2   C1   114.47  3.000
 HIW  S21  C2   C1   108.17  3.000
 HIW  H5   C2   C3   114.28  3.000
 HIW  S21  C2   C3   110.41  3.000
 HIW  C1   C2   C3   101.00  3.000
 HIW  H7   C1   H6   107.03  3.000
 HIW  H7   C1   C5   113.11  3.000
 HIW  H6   C1   C5   111.00  3.000
 HIW  H7   C1   C2   114.05  3.000
 HIW  H6   C1   C2   109.01  3.000
 HIW  C5   C1   C2   102.63  3.000
 HIW  H8   C5   C6   106.95  3.000
 HIW  H8   C5   C1   109.16  3.000
 HIW  C6   C5   C1   115.34  3.000
 HIW  H8   C5   N4   106.38  3.000
 HIW  C6   C5   N4   113.04  3.000
 HIW  C1   C5   N4   105.60  3.000
 HIW  H9   C6   C61  107.75  3.000
 HIW  H9   C6   C7   108.36  3.000
 HIW  C61  C6   C7   111.20  3.000
 HIW  H9   C6   C5   106.56  3.000
 HIW  C7   C6   C5   111.05  3.000
 HIW  C61  C6   C5   111.70  3.000
 HIW  O72  C7   O71  126.15  3.000
 HIW  O72  C7   C6   117.18  3.000
 HIW  O71  C7   C6   116.66  3.000
 HIW  H11  C61  C62  109.21  3.000
 HIW  H11  C61  O62  105.24  3.000
 HIW  C62  C61  O62  110.28  3.000
 HIW  H11  C61  C6   107.93  3.000
 HIW  O62  C61  C6   112.09  3.000
 HIW  C62  C61  C6   111.81  3.000
 HIW  H12  O62  C61  107.92  3.000
 HIW  H15  C62  H14  107.48  3.000
 HIW  H15  C62  H13  107.74  3.000
 HIW  H14  C62  H13  107.94  3.000
 HIW  H15  C62  C61  111.57  3.000
 HIW  H14  C62  C61  110.87  3.000
 HIW  H13  C62  C61  111.08  3.000
 HIW  C22  S21  C2   103.51  3.000
 HIW  H17  C22  H16  107.90  3.000
 HIW  H17  C22  C23  110.59  3.000
 HIW  H16  C22  C23  110.62  3.000
 HIW  H17  C22  S21  110.29  3.000
 HIW  H16  C22  S21  109.15  3.000
 HIW  C23  C22  S21  108.29  3.000
 HIW  H19  C23  H18  106.74  3.000
 HIW  H19  C23  N24  109.02  3.000
 HIW  H18  C23  N24  111.12  3.000
 HIW  H19  C23  C22  109.71  3.000
 HIW  H18  C23  C22  110.38  3.000
 HIW  N24  C23  C22  109.80  3.000
 HIW  H20  N24  C25  116.94  3.000
 HIW  H20  N24  C23  117.53  3.000
 HIW  C25  N24  C23  122.19  3.000
 HIW  H21  C25  N26  124.45  3.000
 HIW  H21  C25  N24  112.39  3.000
 HIW  N26  C25  N24  123.15  3.000
 HIW  H22  N26  C25  109.30  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
 HIW  CONST_01  N26  C25  N24  C23     0.00   0.0  0
 HIW  CONST_02  H21  C25  N24  C23   180.00   0.0  0
 HIW  CONST_03  H22  N26  C25  N24   180.00   0.0  0
 HIW  CONST_04  H20  N24  C25  N26   180.00   0.0  0
 HIW  Var_01    C2   C3   C31  O31    21.13  30.0  2
 HIW  Var_02    C23  C22  S21  C2   -156.85  30.0  3
 HIW  Var_03    N24  C23  C22  S21  -175.83  30.0  3
 HIW  Var_04    C25  N24  C23  C22  -167.96  30.0  2

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
 HIW  chir_01  C2   C1   C3  S21  negativ
 HIW  chir_02  C5   N4   C6  C1   negativ
 HIW  chir_03  C6   C5   C7  C61  positiv
 HIW  chir_04  C61  O62  C6  C62  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
 HIW  plan-1  C23  0.020
 HIW  plan-1  N24  0.020
 HIW  plan-1  C25  0.020
 HIW  plan-1  N26  0.020
 HIW  plan-1  H20  0.020
 HIW  plan-1  H21  0.020
 HIW  plan-1  H22  0.020
 HIW  plan-2  O31  0.020
 HIW  plan-2  C31  0.020
 HIW  plan-2  O32  0.020
 HIW  plan-2  C3   0.020
 HIW  plan-3  C6   0.020
 HIW  plan-3  C7   0.020
 HIW  plan-3  O71  0.020
 HIW  plan-3  O72  0.020

