# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 05:47:08 2020
#   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
 DGH  DGH  '(2R)-amino(4-hydroxyphenyl)ethanoic acid'  D-peptide  20  12  .  2022-03-18  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_DGH
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
 DGH  N    N  NH2    0  -0.801   3.1320  -0.4313  -2.2897
 DGH  CA   C  CH1    0  -0.262   1.9162  -0.9647  -1.7041
 DGH  C    C  C      0   0.406   1.6762  -2.4263  -2.1697
 DGH  O    O  O      0  -0.600   2.6884  -3.0955  -2.4538
 DGH  C1   C  CR6    0   0.099   1.8834  -0.9755  -0.1894
 DGH  C2   C  CR16   0  -0.307   0.7428  -0.5950   0.5077
 DGH  C3   C  CR16   0  -0.372   0.6914  -0.6268   1.8952
 DGH  C4   C  CR6    0   0.332   1.7986  -1.0524   2.6215
 DGH  O4   O  OH1    0  -0.638   1.8135  -1.1001   3.9723
 DGH  C5   C  CR16   0  -0.325   2.9496  -1.4422   1.9399
 DGH  C6   C  CR16   0  -0.292   2.9824  -1.4016   0.5553
 DGH  OXT  O  OC    -1  -0.605   0.4940  -2.8134  -2.1693
 DGH  HN1  H  HNH2   0   0.337   3.8373  -1.1570  -2.2864
 DGH  HA2  H  HNH2   0   0.334   3.4869   0.3377  -1.7358
 DGH  HB   H  HCH1   0   0.220   1.0647  -0.3662  -2.0453
 DGH  HA   H  HCR6   0   0.245  -0.1276  -0.2510  -0.0387
 DGH  HD   H  HCR6   0   0.264  -0.2104  -0.3108   2.4081
 DGH  HE   H  HOH1   0   0.471   0.9698  -0.7960   4.3246
 DGH  HF   H  HCR6   0   0.256   3.8170  -1.7756   2.4967
 DGH  HC   H  HCR6   0   0.240   3.8901  -1.7103   0.0511

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
 DGH  N   CA   single    1.458  0.019  1.458
 DGH  N   HN1  single    0.890  0.020  1.040
 DGH  N   HA2  single    0.890  0.020  1.040
 DGH  CA  C    single    1.525  0.021  1.525
 DGH  CA  C1   single    1.515  0.020  1.515
 DGH  CA  HB   single    0.970  0.020  1.090
 DGH  C   O    deloc     1.231  0.020  1.231
 DGH  C   OXT  deloc     1.244  0.020  1.244
 DGH  C1  C2   aromatic  1.390  0.020  1.390
 DGH  C1  C6   aromatic  1.394  0.020  1.394
 DGH  C2  C3   aromatic  1.389  0.020  1.389
 DGH  C2  HA   single    0.930  0.020  1.080
 DGH  C3  C4   aromatic  1.391  0.020  1.391
 DGH  C3  HD   single    0.930  0.020  1.080
 DGH  C4  O4   single    1.352  0.020  1.352
 DGH  C4  C5   aromatic  1.393  0.020  1.393
 DGH  O4  HE   single    0.850  0.020  0.980
 DGH  C5  C6   aromatic  1.386  0.020  1.386
 DGH  C5  HF   single    0.930  0.020  1.080
 DGH  C6  HC   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
 DGH  HA2  N   HN1  107.38  3.000
 DGH  HA2  N   CA   110.62  3.000
 DGH  HN1  N   CA   108.60  3.000
 DGH  HB   CA  C1   107.37  3.000
 DGH  HB   CA  C    107.51  3.000
 DGH  C1   CA  C    106.84  3.000
 DGH  HB   CA  N    108.95  3.000
 DGH  C1   CA  N    115.10  3.000
 DGH  C    CA  N    111.00  2.800
 DGH  OXT  C   O    127.22  3.000
 DGH  OXT  C   CA   116.08  3.000
 DGH  O    C   CA   120.80  1.700
 DGH  C6   C1  C2   117.56  3.000
 DGH  C6   C1  CA   121.27  3.000
 DGH  C2   C1  CA   121.15  3.000
 DGH  HA   C2  C3   118.77  3.000
 DGH  HA   C2  C1   119.55  3.000
 DGH  C3   C2  C1   121.68  3.000
 DGH  HD   C3  C4   120.27  3.000
 DGH  HD   C3  C2   119.77  3.000
 DGH  C4   C3  C2   119.95  3.000
 DGH  C5   C4  O4   118.03  3.000
 DGH  C5   C4  C3   119.19  3.000
 DGH  O4   C4  C3   122.78  3.000
 DGH  HE   O4  C4   110.16  3.000
 DGH  HF   C5  C6   120.24  3.000
 DGH  HF   C5  C4   119.74  3.000
 DGH  C6   C5  C4   120.02  3.000
 DGH  HC   C6  C5   118.47  3.000
 DGH  HC   C6  C1   119.93  3.000
 DGH  C5   C6  C1   121.60  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
 DGH  CONST_01  C4  C3  C2  C1    0.00  0.0  0
 DGH  CONST_02  C4  C5  C6  C1    0.00  0.0  0
 DGH  CONST_03  C5  C6  C1  C2    0.00  0.0  0
 DGH  CONST_04  C5  C4  C3  C2    0.00  0.0  0
 DGH  CONST_05  C6  C1  C2  C3    0.00  0.0  0
 DGH  CONST_06  C6  C5  C4  C3    0.00  0.0  0
 DGH  CONST_07  C3  C2  C1  CA  180.00  0.0  0
 DGH  CONST_08  C5  C6  C1  CA  180.00  0.0  0
 DGH  CONST_09  O4  C4  C3  C2  180.00  0.0  0
 DGH  CONST_10  C6  C5  C4  O4  180.00  0.0  0
 DGH  CONST_11  HD  C3  C2  C1  180.00  0.0  0
 DGH  CONST_12  HF  C5  C6  C1  180.00  0.0  0
 DGH  CONST_13  HC  C6  C1  C2  180.00  0.0  0
 DGH  CONST_14  HA  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
 DGH  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
 DGH  plan-1  CA   0.020
 DGH  plan-1  C1   0.020
 DGH  plan-1  C2   0.020
 DGH  plan-1  C3   0.020
 DGH  plan-1  C4   0.020
 DGH  plan-1  O4   0.020
 DGH  plan-1  C5   0.020
 DGH  plan-1  C6   0.020
 DGH  plan-1  HA   0.020
 DGH  plan-1  HD   0.020
 DGH  plan-1  HF   0.020
 DGH  plan-1  HC   0.020
 DGH  plan-2  CA   0.020
 DGH  plan-2  C    0.020
 DGH  plan-2  O    0.020
 DGH  plan-2  OXT  0.020

