# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 09:55:05 2020
#   Inital geometry file: a 90 line input string
#   Ligand name: N-(4-carboxy-4-oxobutanoyl)-L-cysteinylglycine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CNC(=O)[C@H](CS)NC(=O)CCC(=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
 KGT  KGT  N-(4-carboxy-4-oxobutanoyl)-L-cysteinylglycine  ligand  32  20  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_KGT
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
 KGT  C01  C  CH2    0  -0.544   3.4385  -0.1505   0.4408
 KGT  C02  C  CH2    0  -0.583   2.1549  -0.7540  -0.0975
 KGT  C03  C  C      0   0.579   0.9273   0.0271   0.3183
 KGT  O04  O  O      0  -0.497   0.8740   0.6729   1.3543
 KGT  N05  N  NH1    0  -0.632  -0.1106  -0.0768  -0.5344
 KGT  C06  C  CH1    0  -0.219  -1.3952   0.5336  -0.3221
 KGT  C07  C  CH2    0  -0.533  -1.6159   1.7441  -1.2328
 KGT  S08  S  S2     0  -0.241  -0.3305   2.9940  -0.9065
 KGT  C09  C  C      0   0.562  -2.4957  -0.4871  -0.6205
 KGT  O10  O  O      0  -0.502  -2.3704  -1.2939  -1.5339
 KGT  N11  N  NH1    0  -0.625  -3.5774  -0.3828   0.1436
 KGT  C12  C  CH2    0  -0.412  -4.7753  -1.1660  -0.0273
 KGT  C13  C  C      0   0.401  -5.8602  -0.7191   0.9757
 KGT  O14  O  O      0  -0.599  -5.5482   0.1793   1.7811
 KGT  O15  O  OC    -1  -0.607  -6.9486  -1.3091   0.8778
 KGT  C16  C  C      0   0.241   4.6676  -0.9424   0.0846
 KGT  C17  C  C      0   0.349   6.0413  -0.3512   0.5112
 KGT  O18  O  OC    -1  -0.583   7.0340  -0.8649  -0.0221
 KGT  O19  O  O      0  -0.579   5.9904   0.5696   1.3442
 KGT  O20  O  O      0  -0.400   4.6058  -1.9997  -0.4991
 KGT  H1   H  HCH2   0   0.265   3.5743   0.8728   0.0778
 KGT  H2   H  HCH2   0   0.270   3.4018  -0.0566   1.5286
 KGT  H3   H  HCH2   0   0.258   2.1938  -0.8357  -1.1858
 KGT  H4   H  HCH2   0   0.279   2.0296  -1.7754   0.2755
 KGT  H5   H  HNH1   0   0.398  -0.0002  -0.6228  -1.3754
 KGT  H6   H  HCH1   0   0.286  -1.4539   0.8558   0.7187
 KGT  H7   H  HCH2   0   0.276  -1.5742   1.4375  -2.2786
 KGT  H8   H  HCH2   0   0.283  -2.5984   2.1714  -1.0356
 KGT  H9   H  HSH1   0   0.227  -0.7880   3.9114  -1.7656
 KGT  H10  H  HNH1   0   0.392  -3.6227   0.2857   0.9010
 KGT  H11  H  HCH2   0   0.245  -5.1611  -1.0641  -1.0456
 KGT  H12  H  HCH2   0   0.246  -4.5693  -2.2303   0.1239

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
 KGT  O19  C17  deloc   1.243  0.020  1.243
 KGT  O20  C16  double  1.209  0.020  1.209
 KGT  C17  C16  single  1.555  0.020  1.555
 KGT  C17  O18  deloc   1.238  0.020  1.238
 KGT  C16  C01  single  1.505  0.020  1.505
 KGT  C01  C02  single  1.517  0.020  1.517
 KGT  C02  C03  single  1.513  0.020  1.513
 KGT  C03  N05  single  1.347  0.020  1.347
 KGT  C03  O04  double  1.222  0.020  1.222
 KGT  O10  C09  double  1.225  0.020  1.225
 KGT  N05  C06  single  1.438  0.020  1.438
 KGT  C09  C06  single  1.530  0.020  1.530
 KGT  C09  N11  single  1.329  0.020  1.329
 KGT  C06  C07  single  1.531  0.020  1.531
 KGT  S08  C07  single  1.822  0.020  1.822
 KGT  N11  C12  single  1.441  0.020  1.441
 KGT  C12  C13  single  1.544  0.020  1.544
 KGT  C13  O14  deloc   1.246  0.020  1.246
 KGT  C13  O15  deloc   1.242  0.020  1.242
 KGT  C01  H1   single  0.970  0.020  1.090
 KGT  C01  H2   single  0.970  0.020  1.090
 KGT  C02  H3   single  0.970  0.020  1.090
 KGT  C02  H4   single  0.970  0.020  1.090
 KGT  N05  H5   single  0.860  0.020  1.020
 KGT  C06  H6   single  0.970  0.020  1.090
 KGT  C07  H7   single  0.970  0.020  1.090
 KGT  C07  H8   single  0.970  0.020  1.090
 KGT  S08  H9   single  1.200  0.020  1.300
 KGT  N11  H10  single  0.860  0.020  1.020
 KGT  C12  H11  single  0.970  0.020  1.090
 KGT  C12  H12  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
 KGT  H2   C01  H1   104.72  3.000
 KGT  H2   C01  C16  107.96  3.000
 KGT  H1   C01  C16  108.19  3.000
 KGT  H2   C01  C02  111.04  3.000
 KGT  H1   C01  C02  111.06  3.000
 KGT  C16  C01  C02  113.44  3.000
 KGT  H4   C02  H3   105.90  3.000
 KGT  H4   C02  C03  107.17  3.000
 KGT  H3   C02  C03  109.96  3.000
 KGT  H4   C02  C01  110.31  3.000
 KGT  H3   C02  C01  110.68  3.000
 KGT  C03  C02  C01  112.55  3.000
 KGT  N05  C03  O04  122.94  3.000
 KGT  O04  C03  C02  122.77  3.000
 KGT  N05  C03  C02  114.28  3.000
 KGT  H5   N05  C06  116.78  3.000
 KGT  H5   N05  C03  119.02  3.000
 KGT  C06  N05  C03  124.19  3.000
 KGT  H6   C06  C09  110.14  3.000
 KGT  H6   C06  C07  109.04  3.000
 KGT  C09  C06  C07  107.92  3.000
 KGT  H6   C06  N05  108.31  3.000
 KGT  C07  C06  N05  112.12  3.000
 KGT  C09  C06  N05  109.30  3.000
 KGT  H8   C07  H7   108.56  3.000
 KGT  H8   C07  S08  109.55  3.000
 KGT  H7   C07  S08  109.73  3.000
 KGT  H8   C07  C06  109.42  3.000
 KGT  H7   C07  C06  110.04  3.000
 KGT  S08  C07  C06  109.52  3.000
 KGT  H9   S08  C07   96.56  3.000
 KGT  N11  C09  O10  124.32  3.000
 KGT  N11  C09  C06  114.90  3.000
 KGT  O10  C09  C06  120.74  3.000
 KGT  H10  N11  C12  114.26  3.000
 KGT  H10  N11  C09  121.27  3.000
 KGT  C12  N11  C09  124.46  3.000
 KGT  H12  C12  H11  106.59  3.000
 KGT  H12  C12  C13  108.91  3.000
 KGT  H11  C12  C13  109.27  3.000
 KGT  H12  C12  N11  110.83  3.000
 KGT  H11  C12  N11  110.67  3.000
 KGT  C13  C12  N11  110.47  3.000
 KGT  O15  C13  O14  127.80  3.000
 KGT  O15  C13  C12  115.29  3.000
 KGT  O14  C13  C12  116.92  3.000
 KGT  O20  C16  C17  120.66  3.000
 KGT  C17  C16  C01  117.16  3.000
 KGT  O20  C16  C01  122.18  3.000
 KGT  O19  C17  O18  128.96  3.000
 KGT  O18  C17  C16  115.61  3.000
 KGT  O19  C17  C16  115.43  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
 KGT  CONST_01  C06  N05  C03  C02   180.00   0.0  0
 KGT  CONST_02  C06  N05  C03  O04     0.00   0.0  0
 KGT  CONST_03  C12  N11  C09  C06   180.00   0.0  0
 KGT  CONST_04  C12  N11  C09  O10     0.00   0.0  0
 KGT  CONST_05  H5   N05  C03  C02     0.00   0.0  0
 KGT  CONST_06  H10  N11  C09  C06     0.00   0.0  0
 KGT  Var_01    O19  C17  C16  C01    14.48  30.0  2
 KGT  Var_02    N05  C03  C02  C01   152.89  30.0  3
 KGT  Var_03    O20  C16  C01  C02    -4.54  30.0  2
 KGT  Var_04    C16  C01  C02  C03   177.72  30.0  1
 KGT  Var_05    C13  C12  N11  C09  -176.32  30.0  3
 KGT  Var_06    O14  C13  C12  N11    -2.25  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
 KGT  chir_01  C06  N05  C09  C07  positiv

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
 KGT  plan-1  C02  0.020
 KGT  plan-1  C03  0.020
 KGT  plan-1  O04  0.020
 KGT  plan-1  N05  0.020
 KGT  plan-1  C06  0.020
 KGT  plan-1  H5   0.020
 KGT  plan-2  C06  0.020
 KGT  plan-2  C09  0.020
 KGT  plan-2  O10  0.020
 KGT  plan-2  N11  0.020
 KGT  plan-2  C12  0.020
 KGT  plan-2  H10  0.020
 KGT  plan-3  C01  0.020
 KGT  plan-3  C16  0.020
 KGT  plan-3  C17  0.020
 KGT  plan-3  O20  0.020
 KGT  plan-4  C12  0.020
 KGT  plan-4  C13  0.020
 KGT  plan-4  O14  0.020
 KGT  plan-4  O15  0.020
 KGT  plan-5  C16  0.020
 KGT  plan-5  C17  0.020
 KGT  plan-5  O18  0.020
 KGT  plan-5  O19  0.020

