# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 08:02:57 2020
#   Inital geometry file: a 99 line input string
#   Ligand name: (2~{R},4~{R})-4-[2-[(~{Z})-azanylmethylideneamino]ethylsulfanyl]-2-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](O)[C@@H](C=O)[C@H]1C[C@@H](SCCN=CN)C(=N1)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
 ID1  ID1  '(2~{R},4~{R})-4-[2-[(~{Z})-azanylmethylideneamino]ethylsulfanyl]-2-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid'  ligand  38  20  .  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_ID1
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
 ID1  C7   C  C1     0   0.193  -1.4373   1.5751   0.6771
 ID1  C2   C  CR15   0  -0.431   0.0945  -1.0624  -1.0701
 ID1  C6   C  CH1    0  -0.410  -2.4101   1.3329  -0.4437
 ID1  C5   C  CR15   0  -0.108  -2.0308   0.0841  -1.2635
 ID1  C3   C  CR5    0   0.108  -1.0744  -1.7507  -0.4050
 ID1  O7   O  O      0  -0.377  -0.7491   2.5609   0.7822
 ID1  C61  C  CH1    0   0.058  -3.8383   1.2300   0.1373
 ID1  O62  O  OH1    0  -0.658  -4.7726   0.8917  -0.8631
 ID1  C62  C  CH3    0  -0.696  -4.2441   2.5037   0.8649
 ID1  N4   N  N      0  -0.346  -2.1782  -1.1347  -0.4845
 ID1  C31  C  C      0   0.375  -0.9310  -3.0983   0.2963
 ID1  O31  O  O      0  -0.581   0.0775  -3.7480  -0.0311
 ID1  O32  O  OC    -1  -0.586  -1.8261  -3.4135   1.0953
 ID1  S21  S  S2     0  -0.018   1.2196  -0.5377   0.2663
 ID1  C22  C  CH2    0  -0.546   2.4916   0.3387  -0.6827
 ID1  C23  C  CH2    0  -0.317   3.6299   0.7313   0.2470
 ID1  N24  N  N      0  -0.444   4.6387   1.4341  -0.5124
 ID1  C25  C  C1     0   0.115   5.6653   1.8515   0.1179
 ID1  N26  N  NH2    0  -0.795   5.9661   1.7090   1.4275
 ID1  C1   C  CH2    0  -0.472  -0.5918   0.0765  -1.8244
 ID1  H1   H  H      0   0.187  -1.4058   0.7838   1.4469
 ID1  H2   H  HCR5   0   0.296   0.6448  -1.7382  -1.7257
 ID1  H3   H  HCH1   0   0.258  -2.3612   2.1966  -1.1169
 ID1  H4   H  HCR5   0   0.261  -2.7493   0.0426  -2.0842
 ID1  H6   H  HCH1   0   0.234  -3.8592   0.3966   0.8443
 ID1  H7   H  HOH1   0   0.444  -4.8496   1.6362  -1.4703
 ID1  H8   H  HCH3   0   0.228  -4.1978   3.3714   0.2021
 ID1  H9   H  HCH3   0   0.246  -5.2636   2.4167   1.2416
 ID1  H10  H  HCH3   0   0.235  -3.5996   2.7076   1.7209
 ID1  H14  H  HCH2   0   0.259   2.8640  -0.3111  -1.4771
 ID1  H15  H  HCH2   0   0.257   2.0669   1.2328  -1.1423
 ID1  H16  H  HCH2   0   0.221   3.2275   1.3474   1.0646
 ID1  H17  H  HCH2   0   0.224   4.0351  -0.1738   0.7210
 ID1  H18  H  H      0   0.251   6.4353   2.3722  -0.4477
 ID1  H19  H  HNH2   0   0.406   5.2773   1.3975   2.0918
 ID1  H20  H  HNH2   0   0.402   6.7391   2.2252   1.8078
 ID1  H21  H  HCH2   0   0.258  -0.0855   1.0365  -1.7242
 ID1  H22  H  HCH2   0   0.267  -0.6131  -0.1552  -2.8901

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
 ID1  O31  C31  deloc   1.244  0.020  1.244
 ID1  C31  O32  deloc   1.241  0.020  1.241
 ID1  C31  C3   single  1.526  0.020  1.526
 ID1  C7   C6   single  1.504  0.020  1.504
 ID1  C7   O7   double  1.207  0.020  1.207
 ID1  C3   N4   double  1.267  0.020  1.267
 ID1  C3   C2   single  1.511  0.020  1.511
 ID1  N4   C5   single  1.454  0.020  1.454
 ID1  S21  C2   single  1.824  0.020  1.824
 ID1  S21  C22  single  1.813  0.020  1.813
 ID1  C6   C5   single  1.541  0.020  1.541
 ID1  C6   C61  single  1.545  0.020  1.545
 ID1  C62  C61  single  1.522  0.020  1.522
 ID1  C2   C1   single  1.529  0.020  1.529
 ID1  C5   C1   single  1.544  0.020  1.544
 ID1  C61  O62  single  1.410  0.020  1.410
 ID1  C22  C23  single  1.521  0.020  1.521
 ID1  N24  C23  single  1.445  0.020  1.445
 ID1  N24  C25  double  1.275  0.020  1.275
 ID1  C25  N26  single  1.351  0.020  1.351
 ID1  C7   H1   single  0.930  0.020  1.080
 ID1  C2   H2   single  0.970  0.020  1.090
 ID1  C6   H3   single  0.970  0.020  1.090
 ID1  C5   H4   single  0.970  0.020  1.090
 ID1  C61  H6   single  0.970  0.020  1.090
 ID1  O62  H7   single  0.850  0.020  0.980
 ID1  C62  H8   single  0.970  0.020  1.090
 ID1  C62  H9   single  0.970  0.020  1.090
 ID1  C62  H10  single  0.970  0.020  1.090
 ID1  C22  H14  single  0.970  0.020  1.090
 ID1  C22  H15  single  0.970  0.020  1.090
 ID1  C23  H16  single  0.970  0.020  1.090
 ID1  C23  H17  single  0.970  0.020  1.090
 ID1  C25  H18  single  0.930  0.020  1.080
 ID1  N26  H19  single  0.890  0.020  1.040
 ID1  N26  H20  single  0.890  0.020  1.040
 ID1  C1   H21  single  0.970  0.020  1.090
 ID1  C1   H22  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
 ID1  H1   C7   O7   120.55  3.000
 ID1  H1   C7   C6   115.00  3.000
 ID1  O7   C7   C6   124.42  3.000
 ID1  H2   C2   C1   113.06  3.000
 ID1  H2   C2   S21  107.91  3.000
 ID1  C1   C2   S21  115.10  3.000
 ID1  H2   C2   C3   111.88  3.000
 ID1  C1   C2   C3   102.08  3.000
 ID1  S21  C2   C3   106.60  3.000
 ID1  H3   C6   C61  108.94  3.000
 ID1  H3   C6   C5   107.51  3.000
 ID1  C61  C6   C5   111.93  3.000
 ID1  H3   C6   C7   107.58  3.000
 ID1  C61  C6   C7   109.17  3.000
 ID1  C5   C6   C7   111.58  3.000
 ID1  H4   C5   C1   109.88  3.000
 ID1  H4   C5   N4   107.71  3.000
 ID1  C1   C5   N4   106.55  3.000
 ID1  H4   C5   C6   105.59  3.000
 ID1  C1   C5   C6   115.24  3.000
 ID1  N4   C5   C6   111.67  3.000
 ID1  C31  C3   N4   122.70  3.000
 ID1  N4   C3   C2   115.15  3.000
 ID1  C31  C3   C2   122.14  3.000
 ID1  H6   C61  C62  108.89  3.000
 ID1  H6   C61  O62  105.26  3.000
 ID1  C62  C61  O62  111.30  3.000
 ID1  H6   C61  C6   108.16  3.000
 ID1  O62  C61  C6   111.20  3.000
 ID1  C62  C61  C6   111.74  3.000
 ID1  H7   O62  C61  108.34  3.000
 ID1  H10  C62  H9   107.23  3.000
 ID1  H10  C62  H8   107.61  3.000
 ID1  H9   C62  H8   108.21  3.000
 ID1  H10  C62  C61  111.97  3.000
 ID1  H9   C62  C61  110.35  3.000
 ID1  H8   C62  C61  111.30  3.000
 ID1  C3   N4   C5   110.67  3.000
 ID1  O32  C31  O31  128.45  3.000
 ID1  O32  C31  C3   116.92  3.000
 ID1  O31  C31  C3   114.62  3.000
 ID1  C22  S21  C2   100.85  3.000
 ID1  H15  C22  H14  108.29  3.000
 ID1  H15  C22  C23  109.71  3.000
 ID1  H14  C22  C23  110.06  3.000
 ID1  H15  C22  S21  110.09  3.000
 ID1  H14  C22  S21  109.41  3.000
 ID1  C23  C22  S21  109.26  3.000
 ID1  H17  C23  H16  106.00  3.000
 ID1  H17  C23  N24  111.70  3.000
 ID1  H16  C23  N24  111.93  3.000
 ID1  H17  C23  C22  109.08  3.000
 ID1  H16  C23  C22  108.97  3.000
 ID1  N24  C23  C22  109.07  3.000
 ID1  C25  N24  C23  117.48  3.000
 ID1  H18  C25  N26  113.37  3.000
 ID1  H18  C25  N24  118.00  3.000
 ID1  N26  C25  N24  128.60  3.000
 ID1  H20  N26  H19  115.85  3.000
 ID1  H20  N26  C25  118.96  3.000
 ID1  H19  N26  C25  121.33  3.000
 ID1  H22  C1   H21  106.62  3.000
 ID1  H22  C1   C5   109.74  3.000
 ID1  H21  C1   C5   113.27  3.000
 ID1  H22  C1   C2   109.42  3.000
 ID1  H21  C1   C2   113.71  3.000
 ID1  C5   C1   C2   104.05  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
 ID1  CONST_01  N26  C25  N24  C23     0.00   0.0  0
 ID1  CONST_02  H18  C25  N24  C23   180.00   0.0  0
 ID1  CONST_03  H19  N26  C25  N24     0.00   0.0  0
 ID1  CONST_04  H20  N26  C25  N24   180.00   0.0  0
 ID1  Var_01    C31  C3   N4   C5   -177.09  30.0  1
 ID1  Var_02    O31  C31  C3   C2    -19.19  30.0  2
 ID1  Var_03    C23  C22  S21  C2   -173.63  30.0  3
 ID1  Var_04    N24  C23  C22  S21  -179.77  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
 ID1  chir_01  C2   C3   S21  C1   positiv
 ID1  chir_02  C6   C61  C5   C7   positiv
 ID1  chir_03  C5   N4   C1   C6   positiv
 ID1  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
 ID1  plan-1  C23  0.020
 ID1  plan-1  N24  0.020
 ID1  plan-1  C25  0.020
 ID1  plan-1  N26  0.020
 ID1  plan-1  H18  0.020
 ID1  plan-1  H19  0.020
 ID1  plan-1  H20  0.020
 ID1  plan-2  C3   0.020
 ID1  plan-2  C31  0.020
 ID1  plan-2  O31  0.020
 ID1  plan-2  O32  0.020
 ID1  plan-3  C7   0.020
 ID1  plan-3  C6   0.020
 ID1  plan-3  O7   0.020
 ID1  plan-3  H1   0.020

