# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 15:20:09 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  34  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  -0.560   3.1670  -0.4701   0.5011
 KGT  C02  C  CH2   0  -0.583   2.1331  -0.5071  -0.6101
 KGT  C03  C  C     0   0.581   0.7611  -0.1377  -0.0945
 KGT  O04  O  O     0  -0.492   0.3419  -0.5098   0.9916
 KGT  N05  N  NH1   0  -0.637   0.0181   0.6209  -0.9187
 KGT  C06  C  CH1   0  -0.189  -1.3392   0.9604  -0.5934
 KGT  C07  C  CH2   0  -0.580  -1.9137   1.9121  -1.6371
 KGT  S08  S  S2    0  -0.235  -0.8991   3.4273  -1.6964
 KGT  C09  C  C     0   0.568  -2.2164  -0.2968  -0.5548
 KGT  O10  O  O     0  -0.479  -1.9977  -1.2576  -1.2710
 KGT  N11  N  NH1   0  -0.644  -3.2614  -0.2181   0.2775
 KGT  C12  C  CH2   0  -0.371  -4.2401  -1.2660   0.3625
 KGT  C13  C  C     0   0.522  -5.4127  -0.8197   1.1976
 KGT  O14  O  O     0  -0.434  -5.4906   0.2479   1.7495
 KGT  O15  O  OH1   0  -0.584  -6.3412  -1.7582   1.2487
 KGT  C16  C  C     0   0.297   4.5219  -0.9160   0.0554
 KGT  C17  C  C     0   0.485   5.6203  -0.8534   1.1305
 KGT  O18  O  OH1   0  -0.570   6.7791  -1.2593   0.6638
 KGT  O19  O  O     0  -0.403   5.4057  -0.4732   2.2502
 KGT  O20  O  O     0  -0.345   4.7926  -1.3055  -1.0487
 KGT  H1   H  HCH2  0   0.296   3.2586   0.5378   0.9179
 KGT  H2   H  HCH2  0   0.296   2.8605  -1.0985   1.3425
 KGT  H3   H  HCH2  0   0.270   2.4267   0.1471  -1.4327
 KGT  H4   H  HCH2  0   0.287   2.0606  -1.5163  -1.0263
 KGT  H5   H  HNH1  0   0.408   0.3752   0.8577  -1.8311
 KGT  H6   H  HCH1  0   0.290  -1.3672   1.4524   0.3846
 KGT  H7   H  HCH2  0   0.290  -1.9272   1.4377  -2.6190
 KGT  H8   H  HCH2  0   0.301  -2.9359   2.1688  -1.3645
 KGT  H9   H  HSH1  0   0.236  -1.5889   4.0391  -2.6648
 KGT  H10  H  HNH1  0   0.408  -3.3670   0.5798   0.8857
 KGT  H11  H  HCH2  0   0.294  -4.6003  -1.5437  -0.6316
 KGT  H12  H  HCH2  0   0.293  -3.8237  -2.1760   0.8074
 KGT  H13  H  HOH1  0   0.490  -7.0879  -1.4669   1.7938
 KGT  H14  H  HOH1  0   0.494   7.4595  -1.2071   1.3532

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  double  1.202  0.020  1.202
 KGT  O20  C16  double  1.202  0.020  1.202
 KGT  C17  C16  single  1.538  0.020  1.538
 KGT  C17  O18  single  1.314  0.020  1.314
 KGT  C16  C01  single  1.494  0.020  1.494
 KGT  C01  C02  single  1.518  0.020  1.518
 KGT  C02  C03  single  1.511  0.020  1.511
 KGT  C03  N05  single  1.344  0.020  1.344
 KGT  C03  O04  double  1.222  0.020  1.222
 KGT  O10  C09  double  1.218  0.020  1.218
 KGT  N05  C06  single  1.436  0.020  1.436
 KGT  C09  C06  single  1.534  0.020  1.534
 KGT  C09  N11  single  1.338  0.020  1.338
 KGT  C06  C07  single  1.525  0.020  1.525
 KGT  S08  C07  single  1.824  0.020  1.824
 KGT  N11  C12  single  1.436  0.020  1.436
 KGT  C12  C13  single  1.507  0.020  1.507
 KGT  C13  O14  double  1.204  0.020  1.204
 KGT  C13  O15  single  1.321  0.020  1.321
 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
 KGT  O15  H13  single  0.850  0.020  0.980
 KGT  O18  H14  single  0.850  0.020  0.980

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   105.04  3.000
 KGT  H2   C01  C16  108.17  3.000
 KGT  H1   C01  C16  108.21  3.000
 KGT  H2   C01  C02  110.99  3.000
 KGT  H1   C01  C02  110.99  3.000
 KGT  C16  C01  C02  113.07  3.000
 KGT  H4   C02  H3   106.50  3.000
 KGT  H4   C02  C03  107.16  3.000
 KGT  H3   C02  C03  110.79  3.000
 KGT  H4   C02  C01  110.24  3.000
 KGT  H3   C02  C01  110.72  3.000
 KGT  C03  C02  C01  111.25  3.000
 KGT  N05  C03  O04  121.81  3.000
 KGT  O04  C03  C02  122.69  3.000
 KGT  N05  C03  C02  115.50  3.000
 KGT  H5   N05  C06  118.96  3.000
 KGT  H5   N05  C03  119.46  3.000
 KGT  C06  N05  C03  121.12  3.000
 KGT  H6   C06  C09  109.34  3.000
 KGT  H6   C06  C07  108.73  3.000
 KGT  C09  C06  C07  108.26  3.000
 KGT  H6   C06  N05  109.43  3.000
 KGT  C07  C06  N05  110.40  3.000
 KGT  C09  C06  N05  110.64  3.000
 KGT  H8   C07  H7   108.45  3.000
 KGT  H8   C07  S08  109.54  3.000
 KGT  H7   C07  S08  109.81  3.000
 KGT  H8   C07  C06  109.24  3.000
 KGT  H7   C07  C06  110.45  3.000
 KGT  S08  C07  C06  109.33  3.000
 KGT  H9   S08  C07   96.70  3.000
 KGT  N11  C09  O10  123.52  3.000
 KGT  N11  C09  C06  114.47  3.000
 KGT  O10  C09  C06  121.94  3.000
 KGT  H10  N11  C12  118.03  3.000
 KGT  H10  N11  C09  120.22  3.000
 KGT  C12  N11  C09  121.73  3.000
 KGT  H12  C12  H11  106.48  3.000
 KGT  H12  C12  C13  108.47  3.000
 KGT  H11  C12  C13  108.83  3.000
 KGT  H12  C12  N11  111.79  3.000
 KGT  H11  C12  N11  110.85  3.000
 KGT  C13  C12  N11  110.30  3.000
 KGT  O15  C13  O14  124.51  3.000
 KGT  O15  C13  C12  110.97  3.000
 KGT  O14  C13  C12  124.52  3.000
 KGT  H13  O15  C13  110.46  3.000
 KGT  O20  C16  C17  119.64  3.000
 KGT  C17  C16  C01  115.27  3.000
 KGT  O20  C16  C01  125.10  3.000
 KGT  O19  C17  O18  125.90  3.000
 KGT  O18  C17  C16  111.66  3.000
 KGT  O19  C17  C16  122.45  3.000
 KGT  H14  O18  C17  110.46  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  CONST_07  H13  O15  C13  C12   180.00   0.0  0
 KGT  CONST_08  H14  O18  C17  C16   180.00   0.0  0
 KGT  Var_01    O19  C17  C16  C01     0.00  30.0  2
 KGT  Var_02    N05  C03  C02  C01   141.18  30.0  3
 KGT  Var_03    O20  C16  C01  C02    -2.01  30.0  1
 KGT  Var_04    C16  C01  C02  C03   176.21  30.0  1
 KGT  Var_05    C13  C12  N11  C09  -170.64  30.0  3
 KGT  Var_06    O14  C13  C12  N11    -2.33  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-4  H13  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
 KGT  plan-5  H14  0.020

