# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 11 13:12:16 2022
#   Inital geometry file: a 58 line input string
#   Ligand name: (2R)-amino(4-hydroxyphenyl)ethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](C(O)=O)c1ccc(O)cc1
#
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
 GHP  GHP  '(2R)-amino(4-hydroxyphenyl)ethanoic acid'  D-peptide  20  12  .  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_GHP
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
 GHP  N    N  NH2    0  -0.799  14.3300  21.7304  20.3597
 GHP  CA   C  CH1    0  -0.257  15.2344  21.0940  19.4229
 GHP  C    C  C      0   0.409  14.5922  19.8007  18.8378
 GHP  O    O  O      0  -0.593  13.3485  19.7834  18.7648
 GHP  OXT  O  OC    -1  -0.597  15.3872  18.9257  18.4517
 GHP  C1   C  CR6    0   0.091  15.6554  21.9401  18.2368
 GHP  C2   C  CR16   0  -0.288  16.8886  21.7343  17.6195
 GHP  C3   C  CR16   0  -0.325  17.2710  22.4476  16.4952
 GHP  C4   C  CR6    0   0.331  16.4105  23.3973  15.9487
 GHP  O4   O  OH1    0  -0.635  16.8198  24.0642  14.8464
 GHP  C5   C  CR16   0  -0.368  15.1797  23.6234  16.5559
 GHP  C6   C  CR16   0  -0.307  14.8141  22.8992  17.6839
 GHP  H    H  HNH2   0   0.332  14.5747  22.7039  20.4916
 GHP  H2   H  HNH2   0   0.335  13.3948  21.7030  19.9734
 GHP  HA   H  HCH1   0   0.217  16.1438  20.7976  19.9561
 GHP  HC2  H  HCR6   0   0.237  17.5727  21.0009  18.0297
 GHP  H3   H  HCR6   0   0.252  18.2370  22.2709  16.0376
 GHP  HO4  H  HOH1   0   0.469  16.1385  24.6831  14.5615
 GHP  H5   H  HCR6   0   0.260  14.4997  24.3642  16.1485
 GHP  H6   H  HCR6   0   0.237  13.8505  23.1023  18.1355

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
 GHP  N   CA   single    1.458  0.019  1.458
 GHP  N   H    single    0.860  0.020  0.860
 GHP  N   H2   single    0.890  0.020  1.040
 GHP  CA  C    single    1.525  0.021  1.525
 GHP  CA  C1   single    1.517  0.020  1.517
 GHP  CA  HA   single    0.970  0.020  0.970
 GHP  C   O    deloc     1.231  0.020  1.231
 GHP  C   OXT  deloc     1.244  0.020  1.244
 GHP  C1  C2   aromatic  1.394  0.020  1.394
 GHP  C1  C6   aromatic  1.390  0.020  1.390
 GHP  C2  C3   aromatic  1.385  0.020  1.385
 GHP  C2  HC2  single    0.930  0.020  1.080
 GHP  C3  C4   aromatic  1.393  0.020  1.393
 GHP  C3  H3   single    0.930  0.020  1.080
 GHP  C4  O4   single    1.352  0.020  1.352
 GHP  C4  C5   aromatic  1.391  0.020  1.391
 GHP  O4  HO4  single    0.850  0.020  0.980
 GHP  C5  C6   aromatic  1.389  0.020  1.389
 GHP  C5  H5   single    0.930  0.020  1.080
 GHP  C6  H6   single    0.930  0.020  1.080

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
 GHP  H2   N   H   107.41  3.000
 GHP  H2   N   CA  108.54  3.000
 GHP  H    N   CA  114.00  3.000
 GHP  HA   CA  C1  107.53  3.000
 GHP  HA   CA  C   110.00  3.000
 GHP  C1   CA  C   106.49  3.000
 GHP  HA   CA  N   110.00  3.000
 GHP  C1   CA  N   115.71  3.000
 GHP  C    CA  N   111.00  2.800
 GHP  OXT  C   O   127.60  3.000
 GHP  OXT  C   CA  120.80  1.700
 GHP  O    C   CA  120.80  1.700
 GHP  C6   C1  C2  117.44  3.000
 GHP  C6   C1  CA  121.86  3.000
 GHP  C2   C1  CA  120.63  3.000
 GHP  HC2  C2  C3  118.78  3.000
 GHP  HC2  C2  C1  119.38  3.000
 GHP  C3   C2  C1  121.83  3.000
 GHP  H3   C3  C4  119.75  3.000
 GHP  H3   C3  C2  120.33  3.000
 GHP  C4   C3  C2  119.93  3.000
 GHP  C5   C4  O4  122.94  3.000
 GHP  C5   C4  C3  119.08  3.000
 GHP  O4   C4  C3  117.98  3.000
 GHP  HO4  O4  C4  110.12  3.000
 GHP  H5   C5  C6  119.73  3.000
 GHP  H5   C5  C4  120.11  3.000
 GHP  C6   C5  C4  120.16  3.000
 GHP  H6   C6  C5  118.34  3.000
 GHP  H6   C6  C1  120.12  3.000
 GHP  C5   C6  C1  121.55  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
 GHP  CONST_01  C4   C3  C2  C1    0.00  0.0  0
 GHP  CONST_02  C4   C5  C6  C1    0.00  0.0  0
 GHP  CONST_03  C5   C6  C1  C2    0.00  0.0  0
 GHP  CONST_04  C5   C4  C3  C2    0.00  0.0  0
 GHP  CONST_05  C6   C1  C2  C3    0.00  0.0  0
 GHP  CONST_06  C6   C5  C4  C3    0.00  0.0  0
 GHP  CONST_07  C3   C2  C1  CA  180.00  0.0  0
 GHP  CONST_08  C5   C6  C1  CA  180.00  0.0  0
 GHP  CONST_09  O4   C4  C3  C2  180.00  0.0  0
 GHP  CONST_10  C6   C5  C4  O4  180.00  0.0  0
 GHP  CONST_11  H3   C3  C2  C1  180.00  0.0  0
 GHP  CONST_12  H5   C5  C6  C1  180.00  0.0  0
 GHP  CONST_13  H6   C6  C1  C2  180.00  0.0  0
 GHP  CONST_14  HC2  C2  C3  C4  180.00  0.0  0

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
 GHP  chir_01  CA  N  C  C1  negativ

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
 GHP  plan-1  CA   0.020
 GHP  plan-1  C1   0.020
 GHP  plan-1  C2   0.020
 GHP  plan-1  C3   0.020
 GHP  plan-1  C4   0.020
 GHP  plan-1  O4   0.020
 GHP  plan-1  C5   0.020
 GHP  plan-1  C6   0.020
 GHP  plan-1  HC2  0.020
 GHP  plan-1  H3   0.020
 GHP  plan-1  H5   0.020
 GHP  plan-1  H6   0.020
 GHP  plan-2  CA   0.020
 GHP  plan-2  C    0.020
 GHP  plan-2  O    0.020
 GHP  plan-2  OXT  0.020

