# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 10:29:29 2020
#   Inital geometry file: a 126 line input string
#   Ligand name: (2~{S},3~{R},4~{R})-4-(2-cyclohexyloxy-2-oxidanylidene-ethyl)sulfanyl-3-methyl-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]1N=C([C@H](SCC(=O)OC2CCCCC2)[C@@H]1C)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
 T8G  T8G  '(2~{S},3~{R},4~{R})-4-(2-cyclohexyloxy-2-oxidanylidene-ethyl)sulfanyl-3-methyl-2-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid'  ligand  52  26  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_T8G
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
 T8G  C18  C  CH3    0  -0.699  -5.3795   1.8710  -2.2982
 T8G  C10  C  C      0   0.155  -2.4570  -1.4755   0.1166
 T8G  C11  C  C      0   0.361  -2.4625  -2.9417   0.5093
 T8G  C12  C  CH1    0  -0.249  -1.6960   0.7209  -0.2746
 T8G  N1   N  N      0  -0.355  -3.5238  -0.7975   0.0181
 T8G  C13  C  CH3    0  -0.685  -1.4036   1.3850   1.0631
 T8G  C14  C  CH1    0  -0.119  -3.2051   0.5095  -0.5491
 T8G  C15  C  CH1    0  -0.394  -4.1401   1.6220  -0.0732
 T8G  S1   S  S2     0   0.022   0.2585  -1.1946   0.5833
 T8G  C1   C  C      0   0.614   2.8477  -0.5118   0.2041
 T8G  O1   O  O      0  -0.441   3.0341  -1.0257   1.2777
 T8G  C16  C  C1     0   0.191  -4.4252   1.5479   1.4104
 T8G  C17  C  CH1    0   0.046  -5.4990   1.6926  -0.7929
 T8G  O2   O  O2     0  -0.468   3.7930  -0.0481  -0.5933
 T8G  C2   C  CH1    0   0.047   5.1669  -0.0558  -0.1467
 T8G  O3   O  OC    -1  -0.585  -3.1688  -3.2711   1.4738
 T8G  C3   C  CH2    0  -0.455   6.0427  -0.1909  -1.3793
 T8G  O4   O  O      0  -0.588  -1.7563  -3.6594  -0.2206
 T8G  C4   C  CH2    0  -0.446   7.5177  -0.1428  -0.9860
 T8G  O5   O  O      0  -0.392  -4.8727   2.4731   2.0436
 T8G  C5   C  CH2    0  -0.432   7.8471   1.1241  -0.2033
 T8G  O6   O  OH1    0  -0.661  -6.2294   0.5355  -0.4482
 T8G  C6   C  CH2    0  -0.445   6.9411   1.2726   1.0143
 T8G  C7   C  CH2    0  -0.457   5.4661   1.2216   0.6230
 T8G  C8   C  CH2    0  -0.684   1.4828  -0.2965  -0.3966
 T8G  C9   C  CH1    0  -0.446  -1.2203  -0.7405  -0.3568
 T8G  H1   H  HCH3   0   0.243  -6.3640   2.0562  -2.7322
 T8G  H2   H  HCH3   0   0.231  -4.7493   2.7273  -2.5412
 T8G  H3   H  HCH3   0   0.232  -4.9639   0.9910  -2.7899
 T8G  H4   H  HCH1   0   0.256  -1.2524   1.3205  -1.0722
 T8G  H5   H  HCH3   0   0.228  -1.8029   0.8203   1.9076
 T8G  H6   H  HCH3   0   0.250  -0.3314   1.4814   1.2309
 T8G  H7   H  HCH3   0   0.242  -1.8160   2.3941   1.0964
 T8G  H8   H  HCH1   0   0.266  -3.3212   0.4189  -1.6351
 T8G  H9   H  HCH1   0   0.286  -3.6612   2.5865  -0.2721
 T8G  H10  H  H      0   0.202  -4.2296   0.5788   1.8984
 T8G  H11  H  HCH1   0   0.218  -5.9960   2.5892  -0.3969
 T8G  H12  H  HCH1   0   0.237   5.3251  -0.9197   0.5054
 T8G  H14  H  HCH2   0   0.245   5.8188  -1.1276  -1.8949
 T8G  H15  H  HCH2   0   0.226   5.8243   0.6246  -2.0767
 T8G  H16  H  HCH2   0   0.218   7.7653  -1.0219  -0.3819
 T8G  H17  H  HCH2   0   0.239   8.1354  -0.2050  -1.8840
 T8G  H18  H  HCH2   0   0.233   8.8945   1.1142   0.1064
 T8G  H19  H  HCH2   0   0.214   7.7229   1.9942  -0.8565
 T8G  H20  H  HOH1   0   0.451  -7.1217   0.6329  -0.7957
 T8G  H21  H  HCH2   0   0.219   7.1551   0.4719   1.7300
 T8G  H22  H  HCH2   0   0.238   7.1481   2.2117   1.5313
 T8G  H23  H  HCH2   0   0.225   5.2193   2.0849  -0.0035
 T8G  H24  H  HCH2   0   0.244   4.8371   1.2808   1.5144
 T8G  H25  H  HCH2   0   0.308   1.4672  -0.6265  -1.4374
 T8G  H26  H  HCH2   0   0.302   1.2798   0.7782  -0.3968
 T8G  H27  H  HCH1   0   0.309  -1.0453  -1.0166  -1.4043

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
 T8G  C5   C4   single  1.525  0.020  1.525
 T8G  C5   C6   single  1.525  0.020  1.525
 T8G  C4   C3   single  1.527  0.020  1.527
 T8G  C6   C7   single  1.527  0.020  1.527
 T8G  C3   C2   single  1.518  0.020  1.518
 T8G  C7   C2   single  1.521  0.020  1.521
 T8G  C2   O2   single  1.445  0.020  1.445
 T8G  O4   C11  deloc   1.244  0.020  1.244
 T8G  O2   C1   single  1.321  0.020  1.321
 T8G  O3   C11  deloc   1.240  0.020  1.240
 T8G  C11  C10  single  1.518  0.020  1.518
 T8G  O1   C1   double  1.205  0.020  1.205
 T8G  C1   C8   single  1.507  0.020  1.507
 T8G  S1   C8   single  1.807  0.020  1.807
 T8G  S1   C9   single  1.810  0.020  1.810
 T8G  C10  C9   single  1.515  0.020  1.515
 T8G  C10  N1   double  1.268  0.020  1.268
 T8G  C9   C12  single  1.539  0.020  1.539
 T8G  N1   C14  single  1.460  0.020  1.460
 T8G  C12  C14  single  1.548  0.020  1.548
 T8G  C12  C13  single  1.522  0.020  1.522
 T8G  O5   C16  double  1.207  0.020  1.207
 T8G  C14  C15  single  1.529  0.020  1.529
 T8G  C16  C15  single  1.512  0.020  1.512
 T8G  C15  C17  single  1.539  0.020  1.539
 T8G  C17  C18  single  1.521  0.020  1.521
 T8G  C17  O6   single  1.411  0.020  1.411
 T8G  C18  H1   single  0.970  0.020  1.090
 T8G  C18  H2   single  0.970  0.020  1.090
 T8G  C18  H3   single  0.970  0.020  1.090
 T8G  C12  H4   single  0.970  0.020  1.090
 T8G  C13  H5   single  0.970  0.020  1.090
 T8G  C13  H6   single  0.970  0.020  1.090
 T8G  C13  H7   single  0.970  0.020  1.090
 T8G  C14  H8   single  0.970  0.020  1.090
 T8G  C15  H9   single  0.970  0.020  1.090
 T8G  C16  H10  single  0.930  0.020  1.080
 T8G  C17  H11  single  0.970  0.020  1.090
 T8G  C2   H12  single  0.970  0.020  1.090
 T8G  C3   H14  single  0.970  0.020  1.090
 T8G  C3   H15  single  0.970  0.020  1.090
 T8G  C4   H16  single  0.970  0.020  1.090
 T8G  C4   H17  single  0.970  0.020  1.090
 T8G  C5   H18  single  0.970  0.020  1.090
 T8G  C5   H19  single  0.970  0.020  1.090
 T8G  O6   H20  single  0.850  0.020  0.980
 T8G  C6   H21  single  0.970  0.020  1.090
 T8G  C6   H22  single  0.970  0.020  1.090
 T8G  C7   H23  single  0.970  0.020  1.090
 T8G  C7   H24  single  0.970  0.020  1.090
 T8G  C8   H25  single  0.970  0.020  1.090
 T8G  C8   H26  single  0.970  0.020  1.090
 T8G  C9   H27  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
 T8G  H3   C18  H2   108.23  3.000
 T8G  H3   C18  H1   107.54  3.000
 T8G  H2   C18  H1   107.42  3.000
 T8G  H3   C18  C17  112.44  3.000
 T8G  H2   C18  C17  110.99  3.000
 T8G  H1   C18  C17  110.03  3.000
 T8G  C9   C10  N1   113.78  3.000
 T8G  N1   C10  C11  122.25  3.000
 T8G  C9   C10  C11  123.55  3.000
 T8G  O4   C11  O3   128.81  3.000
 T8G  O3   C11  C10  117.38  3.000
 T8G  O4   C11  C10  113.80  3.000
 T8G  H4   C12  C9   110.90  3.000
 T8G  H4   C12  C14  109.96  3.000
 T8G  C9   C12  C14   99.33  3.000
 T8G  H4   C12  C13  108.93  3.000
 T8G  C14  C12  C13  113.74  3.000
 T8G  C9   C12  C13  113.70  3.000
 T8G  C14  N1   C10  108.98  3.000
 T8G  H7   C13  H6   106.59  3.000
 T8G  H7   C13  H5   108.47  3.000
 T8G  H6   C13  H5   106.65  3.000
 T8G  H7   C13  C12  110.98  3.000
 T8G  H6   C13  C12  111.29  3.000
 T8G  H5   C13  C12  112.59  3.000
 T8G  H8   C14  C15  107.68  3.000
 T8G  H8   C14  N1   106.73  3.000
 T8G  C15  C14  N1   113.38  3.000
 T8G  H8   C14  C12  106.87  3.000
 T8G  C15  C14  C12  116.20  3.000
 T8G  N1   C14  C12  105.43  3.000
 T8G  H9   C15  C17  105.11  3.000
 T8G  H9   C15  C16  107.68  3.000
 T8G  C17  C15  C16  107.13  3.000
 T8G  H9   C15  C14  108.47  3.000
 T8G  C17  C15  C14  115.32  3.000
 T8G  C16  C15  C14  112.64  3.000
 T8G  C9   S1   C8    98.46  3.000
 T8G  C8   C1   O2   110.95  3.000
 T8G  C8   C1   O1   123.81  3.000
 T8G  O2   C1   O1   125.24  3.000
 T8G  H10  C16  O5   120.48  3.000
 T8G  H10  C16  C15  116.34  3.000
 T8G  O5   C16  C15  123.15  3.000
 T8G  H11  C17  O6   110.30  3.000
 T8G  H11  C17  C15  105.55  3.000
 T8G  O6   C17  C15  107.76  3.000
 T8G  H11  C17  C18  107.25  3.000
 T8G  O6   C17  C18  112.26  3.000
 T8G  C15  C17  C18  113.51  3.000
 T8G  C2   O2   C1   119.48  3.000
 T8G  H12  C2   C7   109.46  3.000
 T8G  H12  C2   C3   109.28  3.000
 T8G  C7   C2   C3   111.85  3.000
 T8G  H12  C2   O2   109.03  3.000
 T8G  C7   C2   O2   109.82  3.000
 T8G  C3   C2   O2   107.34  3.000
 T8G  H15  C3   H14  107.28  3.000
 T8G  H15  C3   C4   109.45  3.000
 T8G  H14  C3   C4   110.27  3.000
 T8G  H15  C3   C2   109.62  3.000
 T8G  H14  C3   C2   109.96  3.000
 T8G  C4   C3   C2   110.20  3.000
 T8G  H17  C4   H16  106.26  3.000
 T8G  H17  C4   C5   110.32  3.000
 T8G  H16  C4   C5   109.56  3.000
 T8G  H17  C4   C3   109.45  3.000
 T8G  H16  C4   C3   109.58  3.000
 T8G  C5   C4   C3   111.52  3.000
 T8G  H19  C5   H18  106.56  3.000
 T8G  H19  C5   C6   109.36  3.000
 T8G  H18  C5   C6   110.14  3.000
 T8G  H19  C5   C4   109.23  3.000
 T8G  H18  C5   C4   110.19  3.000
 T8G  C6   C5   C4   111.25  3.000
 T8G  H20  O6   C17  107.98  3.000
 T8G  H22  C6   H21  106.40  3.000
 T8G  H22  C6   C7   109.47  3.000
 T8G  H21  C6   C7   109.38  3.000
 T8G  H22  C6   C5   110.44  3.000
 T8G  H21  C6   C5   109.55  3.000
 T8G  C7   C6   C5   111.48  3.000
 T8G  H24  C7   H23  107.12  3.000
 T8G  H24  C7   C6   110.20  3.000
 T8G  H23  C7   C6   109.75  3.000
 T8G  H24  C7   C2   110.19  3.000
 T8G  H23  C7   C2   109.17  3.000
 T8G  C6   C7   C2   110.35  3.000
 T8G  H26  C8   H25  107.11  3.000
 T8G  H26  C8   C1   107.98  3.000
 T8G  H25  C8   C1   110.47  3.000
 T8G  H26  C8   S1   111.26  3.000
 T8G  H25  C8   S1   110.91  3.000
 T8G  C1   C8   S1   109.06  3.000
 T8G  H27  C9   S1   107.60  3.000
 T8G  H27  C9   C12  109.83  3.000
 T8G  S1   C9   C12  117.58  3.000
 T8G  H27  C9   C10  107.85  3.000
 T8G  C12  C9   C10  101.05  3.000
 T8G  S1   C9   C10  112.52  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
 T8G  Var_01  C9   C10  N1   C14    0.51  30.0  1
 T8G  Var_02  C5   C4   C3   C2   -55.64  30.0  1
 T8G  Var_03  C5   C6   C7   C2    55.33  30.0  1
 T8G  Var_04  C6   C5   C4   C3    54.94  30.0  1
 T8G  Var_05  C7   C6   C5   C4   -54.75  30.0  1
 T8G  Var_06  O4   C11  C10  N1   132.77  30.0  2
 T8G  Var_07  C8   C1   O2   C2   174.74  30.0  3
 T8G  Var_08  H25  C8   S1   C9   -58.45  30.0  3
 T8G  Var_09  O2   C1   C8   S1   170.26  30.0  1

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
 T8G  chir_01  C12  C9   C14  C13  negativ
 T8G  chir_02  C14  N1   C12  C15  positiv
 T8G  chir_03  C15  C14  C16  C17  positiv
 T8G  chir_04  C17  O6   C15  C18  negativ
 T8G  chir_05  C2   C3   C7   O2   negativ
 T8G  chir_06  C9   S1   C10  C12  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
 T8G  plan-1  C10  0.020
 T8G  plan-1  C11  0.020
 T8G  plan-1  O3   0.020
 T8G  plan-1  O4   0.020
 T8G  plan-2  C1   0.020
 T8G  plan-2  O1   0.020
 T8G  plan-2  O2   0.020
 T8G  plan-2  C8   0.020
 T8G  plan-3  C15  0.020
 T8G  plan-3  C16  0.020
 T8G  plan-3  O5   0.020
 T8G  plan-3  H10  0.020

