# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 11:26:32 2020
#   Inital geometry file: a 95 line input string
#   Ligand name: N-[(4S)-4-ammonio-4-carboxybutanoyl]-L-cysteinylglycine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [NH3+][C@@H](CCC(=O)N[C@@H](CS)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
 0P0  0P0  N-[(4S)-4-ammonio-4-carboxybutanoyl]-L-cysteinylglycine  peptide  36  20  .  2022-03-09  2022-03-09
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_0P0
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
 0P0  N     N  NT3    1  -0.796  -4.6449   2.1368  -0.6551
 0P0  CA    C  CH1    0  -0.265  -4.7121   0.7895  -0.0195
 0P0  C     C  C      0   0.472  -5.8553   0.8424   1.0340
 0P0  O     O  O      0  -0.594  -6.6386   1.8067   0.9177
 0P0  CB    C  CH2    0  -0.445  -3.3718   0.3522   0.5349
 0P0  CG    C  CH2    0  -0.595  -2.2853   0.2474  -0.5252
 0P0  CD    C  C      0   0.585  -1.0181  -0.3948   0.0043
 0P0  OE1   O  O      0  -0.492  -1.0217  -1.1810   0.9390
 0P0  OXT   O  OC    -1  -0.568  -5.8890  -0.0858   1.8478
 0P0  N1    N  NH1    0  -0.633   0.0992  -0.0488  -0.6604
 0P0  CA1   C  CH1    0  -0.216   1.3989  -0.6032  -0.3943
 0P0  C1    C  C      0   0.561   2.4447   0.5090  -0.5072
 0P0  O1    O  O      0  -0.500   2.2977   1.4300  -1.3014
 0P0  CB1   C  CH2    0  -0.534   1.7780  -1.7090  -1.3842
 0P0  SG    S  S2     0  -0.239   0.5675  -3.0686  -1.2930
 0P0  N2    N  NH1    0  -0.625   3.5075   0.3590   0.2755
 0P0  CA2   C  CH2    0  -0.413   4.6512   1.2362   0.2668
 0P0  C2    C  C      0   0.401   5.7304   0.7319   1.2471
 0P0  O2    O  O      0  -0.599   5.4695  -0.3013   1.8931
 0P0  OXT1  O  OC    -1  -0.607   6.7641   1.4185   1.2955
 0P0  H     H  HNT3   0   0.466  -4.4217   2.1180  -1.6475
 0P0  H2    H  HNT3   0   0.455  -5.5796   2.5505  -0.5159
 0P0  H3    H  HNT3   0   0.458  -3.9772   2.7566  -0.1970
 0P0  HA    H  HCH1   0   0.305  -5.0244   0.1050  -0.8130
 0P0  HB2   H  HCH2   0   0.253  -3.0604   1.0336   1.3327
 0P0  HB3   H  HCH2   0   0.268  -3.5244  -0.6201   0.9988
 0P0  HG2   H  HCH2   0   0.283  -2.6357  -0.3740  -1.3574
 0P0  HG3   H  HCH2   0   0.261  -2.0468   1.2225  -0.9569
 0P0  H1    H  HNH1   0   0.399   0.0345   0.6080  -1.4230
 0P0  HA1   H  HCH1   0   0.288   1.3984  -1.0138   0.6170
 0P0  HB21  H  HCH2   0   0.277   1.8017  -1.3084  -2.3983
 0P0  HB31  H  HCH2   0   0.283   2.7689  -2.0912  -1.1406
 0P0  HG    H  HSH1   0   0.226   1.1356  -3.8354  -2.2303
 0P0  H4    H  HNH1   0   0.392   3.5745  -0.4112   0.9273
 0P0  HA2   H  HCH2   0   0.246   5.0801   1.3033  -0.7372
 0P0  HA3   H  HCH2   0   0.246   4.3623   2.2528   0.5507

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
 0P0  N    CA    single  1.458  0.019  1.458
 0P0  N    H     single  0.860  0.020  0.860
 0P0  N    H2    single  0.890  0.020  1.040
 0P0  N    H3    single  0.890  0.020  1.040
 0P0  CA   C     single  1.525  0.021  1.525
 0P0  CA   CB    single  1.521  0.033  1.521
 0P0  CA   HA    single  0.970  0.020  0.970
 0P0  C    O     deloc   1.231  0.020  1.231
 0P0  C    OXT   deloc   1.235  0.020  1.235
 0P0  CB   CG    single  1.522  0.020  1.522
 0P0  CB   HB2   single  0.970  0.020  1.090
 0P0  CB   HB3   single  0.970  0.020  1.090
 0P0  CG   CD    single  1.516  0.020  1.516
 0P0  CG   HG2   single  0.970  0.020  1.090
 0P0  CG   HG3   single  0.970  0.020  1.090
 0P0  CD   OE1   double  1.221  0.020  1.221
 0P0  N1   CA1   single  1.438  0.020  1.438
 0P0  N1   H1    single  0.860  0.020  1.020
 0P0  CA1  C1    single  1.531  0.020  1.531
 0P0  CA1  CB1   single  1.532  0.020  1.532
 0P0  CA1  HA1   single  0.970  0.020  1.090
 0P0  C1   O1    double  1.225  0.020  1.225
 0P0  CB1  SG    single  1.823  0.020  1.823
 0P0  CB1  HB21  single  0.970  0.020  1.090
 0P0  CB1  HB31  single  0.970  0.020  1.090
 0P0  SG   HG    single  1.200  0.020  1.300
 0P0  N2   CA2   single  1.441  0.020  1.441
 0P0  N2   H4    single  0.860  0.020  1.020
 0P0  CA2  C2    single  1.543  0.020  1.543
 0P0  CA2  HA2   single  0.970  0.020  1.090
 0P0  CA2  HA3   single  0.970  0.020  1.090
 0P0  C2   O2    deloc   1.246  0.020  1.246
 0P0  C2   OXT1  deloc   1.242  0.020  1.242
 0P0  CD   N1    single  1.345  0.020  1.345
 0P0  C1   N2    single  1.328  0.020  1.328

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
 0P0  H3    N    H2    106.79  3.000
 0P0  H3    N    H     107.81  3.000
 0P0  H2    N    H     109.74  3.000
 0P0  H3    N    CA    112.78  3.000
 0P0  H2    N    CA    105.31  3.000
 0P0  H     N    CA    114.00  3.000
 0P0  HA    CA   CB    109.00  3.000
 0P0  HA    CA   C     110.00  3.000
 0P0  CB    CA   C     110.50  1.500
 0P0  HA    CA   N     110.00  3.000
 0P0  CB    CA   N     110.40  1.500
 0P0  C     CA   N     111.00  2.800
 0P0  OXT   C    O     128.69  3.000
 0P0  OXT   C    CA    116.16  3.000
 0P0  O     C    CA    120.80  1.700
 0P0  HB3   CB   HB2   106.59  3.000
 0P0  HB3   CB   CG    109.61  3.000
 0P0  HB2   CB   CG    110.34  3.000
 0P0  HB3   CB   CA    106.85  3.000
 0P0  HB2   CB   CA    109.81  3.000
 0P0  CG    CB   CA    113.36  3.000
 0P0  HG3   CG   HG2   106.01  3.000
 0P0  HG3   CG   CD    109.48  3.000
 0P0  HG2   CG   CD    106.99  3.000
 0P0  HG3   CG   CB    111.69  3.000
 0P0  HG2   CG   CB    109.86  3.000
 0P0  CD    CG   CB    112.50  3.000
 0P0  N1    CD   OE1   123.10  3.000
 0P0  N1    CD   CG    114.37  3.000
 0P0  OE1   CD   CG    122.51  3.000
 0P0  H1    N1   CA1   116.69  3.000
 0P0  H1    N1   CD    119.19  3.000
 0P0  CA1   N1   CD    124.06  3.000
 0P0  HA1   CA1  CB1   109.10  3.000
 0P0  HA1   CA1  C1    110.00  3.000
 0P0  CB1   CA1  C1    107.92  3.000
 0P0  HA1   CA1  N1    108.43  3.000
 0P0  CB1   CA1  N1    112.49  3.000
 0P0  C1    CA1  N1    108.89  3.000
 0P0  N2    C1   O1    124.26  3.000
 0P0  N2    C1   CA1   114.90  3.000
 0P0  O1    C1   CA1   120.80  3.000
 0P0  HB31  CB1  HB21  108.48  3.000
 0P0  HB31  CB1  SG    109.34  3.000
 0P0  HB21  CB1  SG    109.57  3.000
 0P0  HB31  CB1  CA1   109.50  3.000
 0P0  HB21  CB1  CA1   109.94  3.000
 0P0  SG    CB1  CA1   109.98  3.000
 0P0  HG    SG   CB1    96.34  3.000
 0P0  H4    N2   CA2   114.51  3.000
 0P0  H4    N2   C1    121.25  3.000
 0P0  CA2   N2   C1    124.23  3.000
 0P0  HA3   CA2  HA2   106.54  3.000
 0P0  HA3   CA2  C2    108.88  3.000
 0P0  HA2   CA2  C2    109.21  3.000
 0P0  HA3   CA2  N2    110.75  3.000
 0P0  HA2   CA2  N2    110.73  3.000
 0P0  C2    CA2  N2    110.63  3.000
 0P0  OXT1  C2   O2    127.77  3.000
 0P0  OXT1  C2   CA2   115.23  3.000
 0P0  O2    C2   CA2   117.00  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
 0P0  CONST_01  CA1  N1   CD   CG    180.00   0.0  0
 0P0  CONST_02  CA1  N1   CD   OE1     0.00   0.0  0
 0P0  CONST_03  CA2  N2   C1   CA1   180.00   0.0  0
 0P0  CONST_04  CA2  N2   C1   O1      0.00   0.0  0
 0P0  CONST_05  H1   N1   CD   CG      0.00   0.0  0
 0P0  CONST_06  H4   N2   C1   CA1     0.00   0.0  0
 0P0  Var_01    CD   CG   CB   CA   -171.05  30.0  3
 0P0  Var_02    OE1  CD   CG   CB     26.61  30.0  3
 0P0  Var_03    C2   CA2  N2   C1   -177.15  30.0  3
 0P0  Var_04    O2   C2   CA2  N2     -0.98  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
 0P0  chir_01  CA   N   C   CB   positiv
 0P0  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
 0P0  plan-1  CG    0.020
 0P0  plan-1  CD    0.020
 0P0  plan-1  OE1   0.020
 0P0  plan-1  N1    0.020
 0P0  plan-1  CA1   0.020
 0P0  plan-1  H1    0.020
 0P0  plan-2  CA1   0.020
 0P0  plan-2  C1    0.020
 0P0  plan-2  O1    0.020
 0P0  plan-2  N2    0.020
 0P0  plan-2  CA2   0.020
 0P0  plan-2  H4    0.020
 0P0  plan-3  CA    0.020
 0P0  plan-3  C     0.020
 0P0  plan-3  O     0.020
 0P0  plan-3  OXT   0.020
 0P0  plan-4  CA2   0.020
 0P0  plan-4  C2    0.020
 0P0  plan-4  O2    0.020
 0P0  plan-4  OXT1  0.020

