# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 18:00:55 2022
#   Inital geometry file: a 58 line input string
#   Ligand name: (2S)-amino(3-chloro-4-hydroxyphenyl)ethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@H](C(O)=O)c1ccc(O)c(Cl)c1
#
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
 CHP  CHP  '(2S)-amino(3-chloro-4-hydroxyphenyl)ethanoic acid'  L-peptide  20  13  .  2012-08-28  2022-03-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_CHP
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
 CHP  N    N   NH2    0  -0.797  16.1299  25.3786  22.6644
 CHP  CA   C   CH1    0  -0.270  16.9644  26.1543  21.7615
 CHP  C    C   C      0   0.400  16.2457  26.5869  20.4440
 CHP  O    O   O      0  -0.596  16.6569  27.6294  19.9021
 CHP  OXT  O   OC    -1  -0.591  15.3502  25.8219  20.0388
 CHP  C1   C   CR6    0   0.091  18.2038  25.3861  21.3535
 CHP  C2   C   CR16   0  -0.290  18.2952  24.0123  21.5244
 CHP  C3   C   CR6    0  -0.146  19.4199  23.3221  21.0965
 CHP  CL3  CL  CL     0  -0.129  19.5047  21.5974  21.3184
 CHP  C4   C   CR6    0   0.392  20.4939  23.9694  20.4935
 CHP  O4   O   OH1    0  -0.616  21.6060  23.3464  20.0674
 CHP  C5   C   CR16   0  -0.329  20.4026  25.3506  20.3312
 CHP  C6   C   CR16   0  -0.265  19.2789  26.0392  20.7481
 CHP  H    H   HNH2   0   0.332  15.4979  24.8306  22.0895
 CHP  H2   H   HNH2   0   0.346  15.5299  26.0158  23.1731
 CHP  HA   H   HCH1   0   0.232  17.2915  27.0558  22.2871
 CHP  HC2  H   HCR6   0   0.265  17.4938  23.4697  22.0074
 CHP  HO4  H   HOH1   0   0.464  21.5542  22.3964  20.2324
 CHP  H5   H   HCR6   0   0.265  21.2286  25.8781  19.8701
 CHP  H6   H   HCR6   0   0.245  19.2359  27.1103  20.6002

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
 CHP  N   CA   single    1.451  0.016  1.451
 CHP  N   H    single    0.860  0.020  0.860
 CHP  N   H2   single    0.890  0.020  1.040
 CHP  CA  C    single    1.516  0.018  1.516
 CHP  CA  C1   single    1.514  0.020  1.514
 CHP  CA  HA   single    0.970  0.020  1.090
 CHP  C   O    deloc     1.231  0.020  1.231
 CHP  C   OXT  deloc     1.246  0.020  1.246
 CHP  C1  C2   aromatic  1.387  0.020  1.387
 CHP  C1  C6   aromatic  1.396  0.020  1.396
 CHP  C2  C3   aromatic  1.387  0.020  1.387
 CHP  C2  HC2  single    0.930  0.020  1.080
 CHP  C3  CL3  single    1.741  0.020  1.741
 CHP  C3  C4   aromatic  1.391  0.020  1.391
 CHP  C4  O4   single    1.344  0.020  1.344
 CHP  C4  C5   aromatic  1.394  0.020  1.394
 CHP  O4  HO4  single    0.850  0.020  0.980
 CHP  C5  C6   aromatic  1.382  0.020  1.382
 CHP  C5  H5   single    0.930  0.020  1.080
 CHP  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
 CHP  H2   N   H    104.80  3.000
 CHP  H2   N   CA   108.45  3.000
 CHP  H    N   CA   114.00  3.000
 CHP  HA   CA  C1   107.63  3.000
 CHP  HA   CA  C    108.34  3.000
 CHP  C1   CA  C    106.85  3.000
 CHP  HA   CA  N    108.25  3.000
 CHP  C1   CA  N    111.50  3.000
 CHP  C    CA  N    113.30  2.900
 CHP  OXT  C   O    127.61  3.000
 CHP  OXT  C   CA   115.79  3.000
 CHP  O    C   CA   120.80  2.100
 CHP  C6   C1  C2   117.77  3.000
 CHP  C6   C1  CA   120.66  3.000
 CHP  C2   C1  CA   121.54  3.000
 CHP  HC2  C2  C3   119.26  3.000
 CHP  HC2  C2  C1   120.20  3.000
 CHP  C3   C2  C1   120.53  3.000
 CHP  C4   C3  CL3  118.59  3.000
 CHP  C4   C3  C2   121.87  3.000
 CHP  CL3  C3  C2   119.54  3.000
 CHP  C5   C4  O4   118.47  3.000
 CHP  C5   C4  C3   117.45  3.000
 CHP  O4   C4  C3   124.09  3.000
 CHP  HO4  O4  C4   110.95  3.000
 CHP  H5   C5  C6   120.38  3.000
 CHP  H5   C5  C4   118.83  3.000
 CHP  C6   C5  C4   120.79  3.000
 CHP  H6   C6  C5   118.96  3.000
 CHP  H6   C6  C1   119.46  3.000
 CHP  C5   C6  C1   121.59  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
 CHP  CONST_01  C4   C3  C2  C1     0.00  0.0  0
 CHP  CONST_02  C4   C5  C6  C1     0.00  0.0  0
 CHP  CONST_03  C5   C6  C1  C2     0.00  0.0  0
 CHP  CONST_04  C5   C4  C3  C2     0.00  0.0  0
 CHP  CONST_05  C6   C1  C2  C3     0.00  0.0  0
 CHP  CONST_06  C6   C5  C4  C3     0.00  0.0  0
 CHP  CONST_07  C3   C2  C1  CA   180.00  0.0  0
 CHP  CONST_08  C5   C6  C1  CA   180.00  0.0  0
 CHP  CONST_09  CL3  C3  C2  C1   180.00  0.0  0
 CHP  CONST_10  O4   C4  C3  C2   180.00  0.0  0
 CHP  CONST_11  C5   C4  C3  CL3  180.00  0.0  0
 CHP  CONST_12  C6   C5  C4  O4   180.00  0.0  0
 CHP  CONST_13  H5   C5  C6  C1   180.00  0.0  0
 CHP  CONST_14  H6   C6  C1  C2   180.00  0.0  0
 CHP  CONST_15  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
 CHP  chir_01  CA  N  C  C1  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
 CHP  plan-1  CA   0.020
 CHP  plan-1  C1   0.020
 CHP  plan-1  C2   0.020
 CHP  plan-1  C3   0.020
 CHP  plan-1  CL3  0.020
 CHP  plan-1  C4   0.020
 CHP  plan-1  O4   0.020
 CHP  plan-1  C5   0.020
 CHP  plan-1  C6   0.020
 CHP  plan-1  HC2  0.020
 CHP  plan-1  H5   0.020
 CHP  plan-1  H6   0.020
 CHP  plan-2  CA   0.020
 CHP  plan-2  C    0.020
 CHP  plan-2  O    0.020
 CHP  plan-2  OXT  0.020

