# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 12 09:12:29 2022
#   Inital geometry file: a 131 line input string
#   Ligand name: N-[(4S)-4-ammonio-4-carboxybutanoyl]-S-hexyl-L-cysteinylglycine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCSC[C@H](NC(=O)CC[C@H]([NH3+])C(O)=O)C(=O)NCC(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
 GTX  GTX  N-[(4S)-4-ammonio-4-carboxybutanoyl]-S-hexyl-L-cysteinylglycine  ligand  54  26  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_GTX
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
 GTX  N1    N  NT3    1  -0.790  19.3104  0.8454  23.9196
 GTX  CA1   C  CH1    0  -0.226  18.5266  1.4789  25.0192
 GTX  C1    C  C      0   0.449  17.4702  2.3981  24.3460
 GTX  O11   O  O      0  -0.565  16.4618  2.6505  25.0151
 GTX  O12   O  OC    -1  -0.585  17.7811  2.8068  23.2097
 GTX  CB1   C  CH2    0  -0.442  19.4892  2.2584  25.9112
 GTX  CG1   C  CH2    0  -0.589  18.8042  2.8714  27.1228
 GTX  CD1   C  C      0   0.573  19.7971  3.4746  28.0946
 GTX  OE1   O  O      0  -0.488  20.9250  3.8010  27.7557
 GTX  N2    N  NH1    0  -0.625  19.3228  3.6333  29.3445
 GTX  CA2   C  CH1    0  -0.208  20.0604  4.2337  30.4189
 GTX  C2    C  C      0   0.552  20.0257  3.3288  31.6515
 GTX  O2    O  O      0  -0.494  19.0369  2.6578  31.9189
 GTX  CB2   C  CH2    0  -0.577  19.4951  5.6027  30.8187
 GTX  SG2   S  S2     0  -0.009  19.6476  6.8737  29.5417
 GTX  C1S   C  CH2    0  -0.588  21.4499  6.9665  29.3190
 GTX  C2S   C  CH2    0  -0.412  22.2440  7.2278  30.5881
 GTX  C3S   C  CH2    0  -0.407  23.7450  7.2685  30.3229
 GTX  C4S   C  CH2    0  -0.406  24.5596  7.4573  31.5963
 GTX  C5S   C  CH2    0  -0.417  26.0632  7.4714  31.3516
 GTX  C6S   C  CH3    0  -0.659  26.8686  7.6554  32.6300
 GTX  N3    N  NH1    0  -0.629  21.1217  3.3894  32.4044
 GTX  CA3   C  CH2    0  -0.411  21.2859  2.7378  33.6775
 GTX  C3    C  C      0   0.401  22.6489  3.1172  34.3037
 GTX  O31   O  O      0  -0.597  22.8782  2.6136  35.4146
 GTX  O32   O  OC    -1  -0.594  23.3788  3.8790  33.6385
 GTX  HN11  H  HNT3   0   0.459  20.2589  0.5820  24.1853
 GTX  HN12  H  HNT3   0   0.465  18.8531  0.0100  23.5566
 GTX  HN13  H  HNT3   0   0.446  19.3395  1.5321  23.1533
 GTX  HA1   H  HCH1   0   0.287  18.0502  0.6793  25.5858
 GTX  HB11  H  HCH2   0   0.256  20.2728  1.5747  26.2510
 GTX  HB12  H  HCH2   0   0.251  19.9802  3.0344  25.3194
 GTX  HG11  H  HCH2   0   0.284  18.1184  3.6656  26.8186
 GTX  HG12  H  HCH2   0   0.262  18.1895  2.1245  27.6325
 GTX  HN2   H  HNH1   0   0.397  18.3889  3.3151  29.5552
 GTX  HA2   H  HCH1   0   0.285  21.0937  4.3494  30.0898
 GTX  HB21  H  HCH2   0   0.292  18.4256  5.5170  31.0229
 GTX  HB22  H  HCH2   0   0.279  19.9676  5.9455  31.7397
 GTX  HS11  H  HCH2   0   0.264  21.7938  6.0561  28.8250
 GTX  HS12  H  HCH2   0   0.276  21.5931  7.7833  28.6078
 GTX  HS21  H  HCH2   0   0.225  21.9165  8.1679  31.0406
 GTX  HS22  H  HCH2   0   0.228  22.0477  6.4444  31.3259
 GTX  HS31  H  HCH2   0   0.212  24.0505  6.3370  29.8347
 GTX  HS32  H  HCH2   0   0.213  23.9726  8.0733  29.6161
 GTX  HS41  H  HCH2   0   0.208  24.2619  8.3925  32.0829
 GTX  HS42  H  HCH2   0   0.205  24.3155  6.6559  32.3029
 GTX  HS51  H  HCH2   0   0.210  26.3581  6.5369  30.8646
 GTX  HS52  H  HCH2   0   0.209  26.3072  8.2708  30.6454
 GTX  HS61  H  HCH3   0   0.224  27.9409  7.6628  32.4311
 GTX  HS62  H  HCH3   0   0.215  26.6175  8.5972  33.1212
 GTX  HS63  H  HCH3   0   0.216  26.6702  6.8508  33.3406
 GTX  HN3   H  HNH1   0   0.396  21.9155  3.9535  32.1282
 GTX  HA31  H  HCH2   0   0.239  20.4837  3.0209  34.3654
 GTX  HA32  H  HCH2   0   0.239  21.2348  1.6499  33.5704

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
 GTX  N1   CA1   single  1.492  0.020  1.492
 GTX  N1   HN11  single  0.890  0.020  1.040
 GTX  N1   HN12  single  0.890  0.020  1.040
 GTX  N1   HN13  single  0.890  0.020  1.040
 GTX  CA1  C1    single  1.554  0.020  1.554
 GTX  CA1  CB1   single  1.526  0.020  1.526
 GTX  CA1  HA1   single  0.970  0.020  1.090
 GTX  C1   O11   deloc   1.236  0.020  1.236
 GTX  C1   O12   deloc   1.247  0.020  1.247
 GTX  CB1  CG1   single  1.521  0.020  1.521
 GTX  CB1  HB11  single  0.970  0.020  1.090
 GTX  CB1  HB12  single  0.970  0.020  1.090
 GTX  CG1  CD1   single  1.515  0.020  1.515
 GTX  CG1  HG11  single  0.970  0.020  1.090
 GTX  CG1  HG12  single  0.970  0.020  1.090
 GTX  CD1  OE1   double  1.222  0.020  1.222
 GTX  CD1  N2    single  1.346  0.020  1.346
 GTX  N2   CA2   single  1.435  0.020  1.435
 GTX  N2   HN2   single  0.860  0.020  1.020
 GTX  CA2  C2    single  1.530  0.020  1.530
 GTX  CA2  CB2   single  1.534  0.020  1.534
 GTX  CA2  HA2   single  0.970  0.020  1.090
 GTX  C2   O2    double  1.225  0.020  1.225
 GTX  C2   N3    single  1.331  0.020  1.331
 GTX  CB2  SG2   single  1.808  0.020  1.808
 GTX  CB2  HB21  single  0.970  0.020  1.090
 GTX  CB2  HB22  single  0.970  0.020  1.090
 GTX  SG2  C1S   single  1.818  0.020  1.818
 GTX  C1S  C2S   single  1.520  0.020  1.520
 GTX  C1S  HS11  single  0.970  0.020  1.090
 GTX  C1S  HS12  single  0.970  0.020  1.090
 GTX  C2S  C3S   single  1.525  0.020  1.525
 GTX  C2S  HS21  single  0.970  0.020  1.090
 GTX  C2S  HS22  single  0.970  0.020  1.090
 GTX  C3S  C4S   single  1.523  0.020  1.523
 GTX  C3S  HS31  single  0.970  0.020  1.090
 GTX  C3S  HS32  single  0.970  0.020  1.090
 GTX  C4S  C5S   single  1.523  0.020  1.523
 GTX  C4S  HS41  single  0.970  0.020  1.090
 GTX  C4S  HS42  single  0.970  0.020  1.090
 GTX  C5S  C6S   single  1.522  0.020  1.522
 GTX  C5S  HS51  single  0.970  0.020  1.090
 GTX  C5S  HS52  single  0.970  0.020  1.090
 GTX  C6S  HS61  single  0.970  0.020  1.090
 GTX  C6S  HS62  single  0.970  0.020  1.090
 GTX  C6S  HS63  single  0.970  0.020  1.090
 GTX  N3   CA3   single  1.440  0.020  1.440
 GTX  N3   HN3   single  0.860  0.020  1.020
 GTX  CA3  C3    single  1.547  0.020  1.547
 GTX  CA3  HA31  single  0.970  0.020  1.090
 GTX  CA3  HA32  single  0.970  0.020  1.090
 GTX  C3   O31   deloc   1.241  0.020  1.241
 GTX  C3   O32   deloc   1.247  0.020  1.247

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
 GTX  HN13  N1   HN12  107.12  3.000
 GTX  HN13  N1   HN11  109.88  3.000
 GTX  HN12  N1   HN11  107.36  3.000
 GTX  HN13  N1   CA1   106.28  3.000
 GTX  HN12  N1   CA1   112.02  3.000
 GTX  HN11  N1   CA1   113.99  3.000
 GTX  HA1   CA1  CB1   110.28  3.000
 GTX  HA1   CA1  C1    111.23  3.000
 GTX  CB1   CA1  C1    112.33  3.000
 GTX  HA1   CA1  N1    107.54  3.000
 GTX  CB1   CA1  N1    108.44  3.000
 GTX  C1    CA1  N1    106.81  3.000
 GTX  O12   C1   O11   129.03  3.000
 GTX  O12   C1   CA1   114.78  3.000
 GTX  O11   C1   CA1   116.16  3.000
 GTX  HB12  CB1  HB11  106.87  3.000
 GTX  HB12  CB1  CG1   110.34  3.000
 GTX  HB11  CB1  CG1   109.09  3.000
 GTX  HB12  CB1  CA1   109.25  3.000
 GTX  HB11  CB1  CA1   108.31  3.000
 GTX  CG1   CB1  CA1   112.79  3.000
 GTX  HG12  CG1  HG11  105.88  3.000
 GTX  HG12  CG1  CD1   109.97  3.000
 GTX  HG11  CG1  CD1   107.50  3.000
 GTX  HG12  CG1  CB1   110.44  3.000
 GTX  HG11  CG1  CB1   110.73  3.000
 GTX  CD1   CG1  CB1   112.11  3.000
 GTX  N2    CD1  OE1   123.45  3.000
 GTX  N2    CD1  CG1   114.31  3.000
 GTX  OE1   CD1  CG1   122.24  3.000
 GTX  HN2   N2   CA2   116.84  3.000
 GTX  HN2   N2   CD1   118.87  3.000
 GTX  CA2   N2   CD1   124.29  3.000
 GTX  HA2   CA2  CB2   109.46  3.000
 GTX  HA2   CA2  C2    109.11  3.000
 GTX  CB2   CA2  C2    108.03  3.000
 GTX  HA2   CA2  N2    107.79  3.000
 GTX  CB2   CA2  N2    112.28  3.000
 GTX  C2    CA2  N2    110.13  3.000
 GTX  N3    C2   O2    124.49  3.000
 GTX  N3    C2   CA2   114.22  3.000
 GTX  O2    C2   CA2   121.23  3.000
 GTX  HB22  CB2  HB21  106.92  3.000
 GTX  HB22  CB2  SG2   109.81  3.000
 GTX  HB21  CB2  SG2   105.65  3.000
 GTX  HB22  CB2  CA2   109.94  3.000
 GTX  HB21  CB2  CA2   109.85  3.000
 GTX  SG2   CB2  CA2   114.34  3.000
 GTX  C1S   SG2  CB2   101.88  3.000
 GTX  HS12  C1S  HS11  106.72  3.000
 GTX  HS12  C1S  C2S   110.28  3.000
 GTX  HS11  C1S  C2S   110.91  3.000
 GTX  HS12  C1S  SG2   104.34  3.000
 GTX  HS11  C1S  SG2   108.98  3.000
 GTX  C2S   C1S  SG2   115.11  3.000
 GTX  HS22  C2S  HS21  106.43  3.000
 GTX  HS22  C2S  C3S   108.24  3.000
 GTX  HS21  C2S  C3S   110.11  3.000
 GTX  HS22  C2S  C1S   110.27  3.000
 GTX  HS21  C2S  C1S   109.69  3.000
 GTX  C3S   C2S  C1S   111.94  3.000
 GTX  HS32  C3S  HS31  106.23  3.000
 GTX  HS32  C3S  C4S   109.72  3.000
 GTX  HS31  C3S  C4S   109.20  3.000
 GTX  HS32  C3S  C2S   109.66  3.000
 GTX  HS31  C3S  C2S   109.23  3.000
 GTX  C4S   C3S  C2S   112.60  3.000
 GTX  HS42  C4S  HS41  106.11  3.000
 GTX  HS42  C4S  C5S   109.28  3.000
 GTX  HS41  C4S  C5S   109.37  3.000
 GTX  HS42  C4S  C3S   109.22  3.000
 GTX  HS41  C4S  C3S   109.38  3.000
 GTX  C5S   C4S  C3S   113.24  3.000
 GTX  HS52  C5S  HS51  106.06  3.000
 GTX  HS52  C5S  C6S   109.62  3.000
 GTX  HS51  C5S  C6S   109.54  3.000
 GTX  HS52  C5S  C4S   109.30  3.000
 GTX  HS51  C5S  C4S   109.24  3.000
 GTX  C6S   C5S  C4S   112.86  3.000
 GTX  HS63  C6S  HS62  107.53  3.000
 GTX  HS63  C6S  HS61  107.60  3.000
 GTX  HS62  C6S  HS61  107.60  3.000
 GTX  HS63  C6S  C5S   111.19  3.000
 GTX  HS62  C6S  C5S   111.13  3.000
 GTX  HS61  C6S  C5S   111.59  3.000
 GTX  HN3   N3   CA3   113.83  3.000
 GTX  HN3   N3   C2    121.12  3.000
 GTX  CA3   N3   C2    125.00  3.000
 GTX  HA32  CA3  HA31  106.53  3.000
 GTX  HA32  CA3  C3    108.94  3.000
 GTX  HA31  CA3  C3    109.15  3.000
 GTX  HA32  CA3  N3    110.98  3.000
 GTX  HA31  CA3  N3    110.81  3.000
 GTX  C3    CA3  N3    110.33  3.000
 GTX  O32   C3   O31   128.11  3.000
 GTX  O32   C3   CA3   116.71  3.000
 GTX  O31   C3   CA3   115.18  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
 GTX  CONST_01  CA2   N2   CD1  CG1   180.00   0.0  0
 GTX  CONST_02  CA2   N2   CD1  OE1     0.00   0.0  0
 GTX  CONST_03  CA3   N3   C2   CA2   180.00   0.0  0
 GTX  CONST_04  CA3   N3   C2   O2      0.00   0.0  0
 GTX  CONST_05  HN2   N2   CD1  CG1     0.00   0.0  0
 GTX  CONST_06  HN3   N3   C2   CA2     0.00   0.0  0
 GTX  Var_01    CD1   CG1  CB1  CA1   172.05  30.0  3
 GTX  Var_02    OE1   CD1  CG1  CB1    21.37  30.0  3
 GTX  Var_03    C3    CA3  N3   C2   -175.92  30.0  3
 GTX  Var_04    C2S   C1S  SG2  CB2   -54.69  30.0  3
 GTX  Var_05    C3S   C2S  C1S  SG2   179.06  30.0  3
 GTX  Var_06    C4S   C3S  C2S  C1S  -177.01  30.0  3
 GTX  Var_07    C5S   C4S  C3S  C2S   178.81  30.0  3
 GTX  Var_08    C6S   C5S  C4S  C3S  -179.79  30.0  3
 GTX  Var_09    O31   C3   CA3  N3    179.28  30.0  3
 GTX  Var_10    HB21  CB2  SG2  C1S   178.40  30.0  1
 GTX  Var_11    HS61  C6S  C5S  C4S  -179.98  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
 GTX  chir_01  CA1  N1  C1  CB1  positiv
 GTX  chir_02  CA2  N2  C2  CB2  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
 GTX  plan-1  CG1  0.020
 GTX  plan-1  CD1  0.020
 GTX  plan-1  OE1  0.020
 GTX  plan-1  N2   0.020
 GTX  plan-1  CA2  0.020
 GTX  plan-1  HN2  0.020
 GTX  plan-2  CA2  0.020
 GTX  plan-2  C2   0.020
 GTX  plan-2  O2   0.020
 GTX  plan-2  N3   0.020
 GTX  plan-2  CA3  0.020
 GTX  plan-2  HN3  0.020
 GTX  plan-3  CA1  0.020
 GTX  plan-3  C1   0.020
 GTX  plan-3  O11  0.020
 GTX  plan-3  O12  0.020
 GTX  plan-4  CA3  0.020
 GTX  plan-4  C3   0.020
 GTX  plan-4  O31  0.020
 GTX  plan-4  O32  0.020

