# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar  7 22:27:16 2022
#   Inital geometry file: a 127 line input string
#   Ligand name: N-[(4S)-4-ammonio-4-carboxybutanoyl]-S-(4-bromobenzyl)-L-cysteinylglycine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [NH3+][C@@H](CCC(=O)N[C@@H](CSCc1ccc(Br)cc1)C(=O)NCC(O)=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
 0HG  0HG  N-[(4S)-4-ammonio-4-carboxybutanoyl]-S-(4-bromobenzyl)-L-cysteinylglycine  peptide  49  28  .  2016-04-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0HG
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
 0HG  N     N   NT3    1  -0.790  20.6147   -1.8257  11.4564
 0HG  CA    C   CH1    0  -0.225  20.6574   -2.1085   9.9925
 0HG  C     C   C      0   0.448  19.2880   -2.7370   9.6134
 0HG  O     O   O      0  -0.565  18.9427   -2.6172   8.4320
 0HG  CB    C   CH2    0  -0.441  21.8266   -3.0486   9.7100
 0HG  CG    C   CH2    0  -0.595  22.0321   -3.2911   8.2247
 0HG  CD    C   C      0   0.574  23.2672   -4.1202   7.9311
 0HG  OE1   O   O      0  -0.488  24.0360   -4.5003   8.8015
 0HG  OXT   O   OC    -1  -0.584  18.7064   -3.3257  10.5458
 0HG  CA1   C   CH1    0  -0.208  24.5090   -5.1847   6.0955
 0HG  C1    C   C      0   0.554  25.1532   -4.4526   4.9156
 0HG  O1    O   O      0  -0.491  24.4808   -3.7388   4.1847
 0HG  N1    N   NH1    0  -0.622  23.4376   -4.3913   6.6236
 0HG  CB1   C   CH2    0  -0.574  24.0240   -6.5522   5.5950
 0HG  SG    S   S2     0   0.011  23.1724   -7.5492   6.8357
 0HG  BR    BR  BR     0  -0.049  29.4441  -10.5409   5.3726
 0HG  C11   C   CR6    0   0.143  25.7120   -8.5566   7.3615
 0HG  C2    C   CR16   0  -0.299  26.9336   -7.8948   7.3186
 0HG  C3    C   CR16   0  -0.209  28.0486   -8.4737   6.7259
 0HG  C4    C   CR6    0  -0.123  27.9327   -9.7365   6.1711
 0HG  C5    C   CR16   0  -0.215  26.7234  -10.4204   6.1955
 0HG  C6    C   CR16   0  -0.275  25.6226   -9.8230   6.7871
 0HG  C7    C   CH2    0  -0.668  24.5217   -7.9122   8.0032
 0HG  CA2   C   CH2    0  -0.442  27.2235   -4.0763   3.6915
 0HG  C8    C   C      0   0.401  27.6830   -2.6346   4.0298
 0HG  O2    O   O      0  -0.593  27.4420   -2.2014   5.1680
 0HG  OXT1  O   OC    -1  -0.613  28.2773   -2.0606   3.0970
 0HG  H     H   HNT3   0   0.460  21.5325   -1.7807  11.8991
 0HG  H2    H   HNT3   0   0.465  20.1386   -0.9468  11.6584
 0HG  HA    H   HCH1   0   0.287  20.8079   -1.1570   9.4823
 0HG  HB2   H   HCH2   0   0.256  22.7349   -2.6091  10.1301
 0HG  HB3   H   HCH2   0   0.249  21.6634   -3.9967  10.2294
 0HG  HG2   H   HCH2   0   0.280  21.1672   -3.7935   7.7881
 0HG  HG3   H   HCH2   0   0.274  22.1198   -2.3373   7.6948
 0HG  H3    H   HNT3   0   0.446  20.0546   -2.5737  11.8856
 0HG  HA1   H   HCH1   0   0.282  25.2435   -5.3268   6.8885
 0HG  H1    H   HNH1   0   0.397  22.7660   -4.0336   5.9613
 0HG  HB21  H   HCH2   0   0.293  23.2958   -6.4132   4.7926
 0HG  HB31  H   HCH2   0   0.284  24.8591   -7.1182   5.1784
 0HG  HC2   H   HCR6   0   0.268  27.0288   -6.9091   7.7591
 0HG  H31   H   HCR6   0   0.279  28.9874   -7.9366   6.7065
 0HG  H5    H   HCR6   0   0.278  26.6324  -11.4071   5.7609
 0HG  H6    H   HCR6   0   0.263  24.6788  -10.3549   6.7979
 0HG  H71   H   HCH2   0   0.292  24.8063   -7.0004   8.5269
 0HG  H72   H   HCH2   0   0.304  24.0666   -8.5792   8.7381
 0HG  H4    H   HNH1   0   0.398  26.9451   -5.2236   5.4343
 0HG  HA2   H   HCH2   0   0.252  28.1062   -4.6921   3.5071
 0HG  HA3   H   HCH2   0   0.241  26.6587   -4.0653   2.7582
 0HG  N2    N   NH1    0  -0.607  26.4449   -4.7254   4.7162

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
 0HG  N    CA    single    1.458  0.019  1.458
 0HG  N    H     single    0.860  0.020  0.860
 0HG  N    H2    single    0.890  0.020  1.040
 0HG  N    H3    single    0.890  0.020  1.040
 0HG  CA   C     single    1.525  0.021  1.525
 0HG  CA   CB    single    1.521  0.033  1.521
 0HG  CA   HA    single    0.970  0.020  0.970
 0HG  C    O     deloc     1.231  0.020  1.231
 0HG  C    OXT   deloc     1.247  0.020  1.247
 0HG  CB   CG    single    1.519  0.020  1.519
 0HG  CB   HB2   single    0.970  0.020  1.090
 0HG  CB   HB3   single    0.970  0.020  1.090
 0HG  CG   CD    single    1.516  0.020  1.516
 0HG  CG   HG2   single    0.970  0.020  1.090
 0HG  CG   HG3   single    0.970  0.020  1.090
 0HG  CD   OE1   double    1.222  0.020  1.222
 0HG  CA1  C1    single    1.531  0.020  1.531
 0HG  CA1  N1    single    1.434  0.020  1.434
 0HG  CA1  CB1   single    1.535  0.020  1.535
 0HG  CA1  HA1   single    0.970  0.020  1.090
 0HG  C1   O1    double    1.223  0.020  1.223
 0HG  N1   H1    single    0.860  0.020  1.020
 0HG  CB1  SG    single    1.805  0.020  1.805
 0HG  CB1  HB21  single    0.970  0.020  1.090
 0HG  CB1  HB31  single    0.970  0.020  1.090
 0HG  SG   C7    single    1.821  0.020  1.821
 0HG  BR   C4    single    1.889  0.020  1.889
 0HG  C11  C2    aromatic  1.390  0.020  1.390
 0HG  C11  C6    aromatic  1.393  0.020  1.393
 0HG  C11  C7    single    1.498  0.020  1.498
 0HG  C2   C3    aromatic  1.389  0.020  1.389
 0HG  C2   HC2   single    0.930  0.020  1.080
 0HG  C3   C4    aromatic  1.384  0.020  1.384
 0HG  C3   H31   single    0.930  0.020  1.080
 0HG  C4   C5    aromatic  1.389  0.020  1.389
 0HG  C5   C6    aromatic  1.385  0.020  1.385
 0HG  C5   H5    single    0.930  0.020  1.080
 0HG  C6   H6    single    0.930  0.020  1.080
 0HG  C7   H71   single    0.970  0.020  1.090
 0HG  C7   H72   single    0.970  0.020  1.090
 0HG  N2   CA2   single    1.441  0.020  1.441
 0HG  N2   H4    single    0.860  0.020  1.020
 0HG  CA2  C8    single    1.551  0.020  1.551
 0HG  CA2  HA2   single    0.970  0.020  1.090
 0HG  CA2  HA3   single    0.970  0.020  1.090
 0HG  C8   O2    deloc     1.241  0.020  1.241
 0HG  C8   OXT1  deloc     1.246  0.020  1.246
 0HG  CD   N1    single    1.346  0.020  1.346
 0HG  C1   N2    single    1.335  0.020  1.335

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
 0HG  H3    N    H2    106.86  3.000
 0HG  H3    N    H     109.94  3.000
 0HG  H2    N    H     107.22  3.000
 0HG  H3    N    CA    106.70  3.000
 0HG  H2    N    CA    111.79  3.000
 0HG  H     N    CA    114.00  3.000
 0HG  HA    CA   CB    109.00  3.000
 0HG  HA    CA   C     110.00  3.000
 0HG  CB    CA   C     110.50  1.500
 0HG  HA    CA   N     110.00  3.000
 0HG  CB    CA   N     110.40  1.500
 0HG  C     CA   N     111.00  2.800
 0HG  OXT   C    O     129.05  3.000
 0HG  OXT   C    CA    120.80  1.700
 0HG  O     C    CA    120.80  1.700
 0HG  HB3   CB   HB2   106.87  3.000
 0HG  HB3   CB   CG    110.26  3.000
 0HG  HB2   CB   CG    109.12  3.000
 0HG  HB3   CB   CA    109.38  3.000
 0HG  HB2   CB   CA    108.52  3.000
 0HG  CG    CB   CA    112.51  3.000
 0HG  HG3   CG   HG2   105.72  3.000
 0HG  HG3   CG   CD    108.51  3.000
 0HG  HG2   CG   CD    108.44  3.000
 0HG  HG3   CG   CB    110.19  3.000
 0HG  HG2   CG   CB    110.94  3.000
 0HG  CD    CG   CB    112.76  3.000
 0HG  N1    CD   OE1   123.34  3.000
 0HG  N1    CD   CG    113.66  3.000
 0HG  OE1   CD   CG    123.00  3.000
 0HG  HA1   CA1  CB1   109.51  3.000
 0HG  HA1   CA1  N1    107.92  3.000
 0HG  CB1   CA1  N1    112.15  3.000
 0HG  HA1   CA1  C1    109.84  3.000
 0HG  CB1   CA1  C1    107.93  3.000
 0HG  N1    CA1  C1    109.49  3.000
 0HG  N2    C1   O1    124.19  3.000
 0HG  N2    C1   CA1   115.12  3.000
 0HG  O1    C1   CA1   120.56  3.000
 0HG  H1    N1   CA1   116.86  3.000
 0HG  H1    N1   CD    118.82  3.000
 0HG  CA1   N1   CD    124.31  3.000
 0HG  HB31  CB1  HB21  107.20  3.000
 0HG  HB31  CB1  SG    109.68  3.000
 0HG  HB21  CB1  SG    105.11  3.000
 0HG  HB31  CB1  CA1   110.16  3.000
 0HG  HB21  CB1  CA1   109.68  3.000
 0HG  SG    CB1  CA1   114.65  3.000
 0HG  C7    SG   CB1   101.61  3.000
 0HG  C7    C11  C6    121.10  3.000
 0HG  C7    C11  C2    120.44  3.000
 0HG  C6    C11  C2    118.45  3.000
 0HG  HC2   C2   C3    118.82  3.000
 0HG  HC2   C2   C11   119.84  3.000
 0HG  C3    C2   C11   121.34  3.000
 0HG  H31   C3   C4    121.22  3.000
 0HG  H31   C3   C2    119.83  3.000
 0HG  C4    C3   C2    118.95  3.000
 0HG  C5    C4   C3    120.99  3.000
 0HG  C5    C4   BR    119.61  3.000
 0HG  C3    C4   BR    119.40  3.000
 0HG  H5    C5   C6    119.87  3.000
 0HG  H5    C5   C4    121.00  3.000
 0HG  C6    C5   C4    119.13  3.000
 0HG  H6    C6   C5    119.00  3.000
 0HG  H6    C6   C11   119.86  3.000
 0HG  C5    C6   C11   121.13  3.000
 0HG  H72   C7   H71   107.25  3.000
 0HG  H72   C7   C11   110.90  3.000
 0HG  H71   C7   C11   111.01  3.000
 0HG  H72   C7   SG    104.15  3.000
 0HG  H71   C7   SG    109.57  3.000
 0HG  C11   C7   SG    113.57  3.000
 0HG  HA3   CA2  HA2   106.24  3.000
 0HG  HA3   CA2  C8    109.31  3.000
 0HG  HA2   CA2  C8    108.76  3.000
 0HG  HA3   CA2  N2    109.46  3.000
 0HG  HA2   CA2  N2    107.63  3.000
 0HG  C8    CA2  N2    115.07  3.000
 0HG  OXT1  C8   O2    128.18  3.000
 0HG  OXT1  C8   CA2   113.97  3.000
 0HG  O2    C8   CA2   117.84  3.000
 0HG  H4    N2   CA2   117.48  3.000
 0HG  H4    N2   C1    118.37  3.000
 0HG  CA2   N2   C1    122.46  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
 0HG  CONST_01  C4    C3   C2   C11    0.00   0.0  0
 0HG  CONST_02  C4    C5   C6   C11    0.00   0.0  0
 0HG  CONST_03  C5    C6   C11  C2     0.00   0.0  0
 0HG  CONST_04  C5    C4   C3   C2     0.00   0.0  0
 0HG  CONST_05  C6    C11  C2   C3     0.00   0.0  0
 0HG  CONST_06  C6    C5   C4   C3     0.00   0.0  0
 0HG  CONST_07  C2    C3   C4   BR   180.00   0.0  0
 0HG  CONST_08  C6    C5   C4   BR   180.00   0.0  0
 0HG  CONST_09  C7    C11  C2   C3   180.00   0.0  0
 0HG  CONST_10  C7    C11  C6   C5   180.00   0.0  0
 0HG  CONST_11  H31   C3   C2   C11  180.00   0.0  0
 0HG  CONST_12  H5    C5   C6   C11  180.00   0.0  0
 0HG  CONST_13  H6    C6   C11  C2   180.00   0.0  0
 0HG  CONST_14  HC2   C2   C3   C4   180.00   0.0  0
 0HG  CONST_15  CA1   N1   CD   CG   180.00   0.0  0
 0HG  CONST_16  CA1   N1   CD   OE1    0.00   0.0  0
 0HG  CONST_17  CA2   N2   C1   CA1  180.00   0.0  0
 0HG  CONST_18  CA2   N2   C1   O1     0.00   0.0  0
 0HG  CONST_19  H1    N1   CD   CG     0.00   0.0  0
 0HG  CONST_20  H4    N2   C1   CA1    0.00   0.0  0
 0HG  Var_01    C2    C11  C7   SG   115.00  30.0  2
 0HG  Var_02    C11   C7   SG   CB1  -55.22  30.0  3
 0HG  Var_03    CD    CG   CB   CA   174.74  30.0  3
 0HG  Var_04    OE1   CD   CG   CB    -2.77  30.0  3
 0HG  Var_05    C8    CA2  N2   C1    77.66  30.0  3
 0HG  Var_06    O2    C8   CA2  N2     5.45  30.0  3
 0HG  Var_07    HB21  CB1  SG   C7   172.61  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
 0HG  chir_01  CA   N   C   CB   positiv
 0HG  chir_02  CA1  N1  C1  CB1  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
 0HG  plan-1  BR    0.020
 0HG  plan-1  C11   0.020
 0HG  plan-1  C2    0.020
 0HG  plan-1  C3    0.020
 0HG  plan-1  C4    0.020
 0HG  plan-1  C5    0.020
 0HG  plan-1  C6    0.020
 0HG  plan-1  C7    0.020
 0HG  plan-1  HC2   0.020
 0HG  plan-1  H31   0.020
 0HG  plan-1  H5    0.020
 0HG  plan-1  H6    0.020
 0HG  plan-2  CG    0.020
 0HG  plan-2  CD    0.020
 0HG  plan-2  OE1   0.020
 0HG  plan-2  CA1   0.020
 0HG  plan-2  N1    0.020
 0HG  plan-2  H1    0.020
 0HG  plan-3  CA1   0.020
 0HG  plan-3  C1    0.020
 0HG  plan-3  O1    0.020
 0HG  plan-3  CA2   0.020
 0HG  plan-3  H4    0.020
 0HG  plan-3  N2    0.020
 0HG  plan-4  CA    0.020
 0HG  plan-4  C     0.020
 0HG  plan-4  O     0.020
 0HG  plan-4  OXT   0.020
 0HG  plan-5  CA2   0.020
 0HG  plan-5  C8    0.020
 0HG  plan-5  O2    0.020
 0HG  plan-5  OXT1  0.020

