# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 18:56:28 2022
#   Inital geometry file: a 45 line input string
#   Ligand name: 3-hydroxypyridine-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ncccc1O
#
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
 MHW  MHW  '3-hydroxypyridine-2-carboxylic acid'  peptide  14  10  .  2016-04-26  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MHW
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
 MHW  N    N  N      0  -0.390  -21.1820  22.5982  -24.2363
 MHW  CA   C  C      0  -0.149  -21.7021  23.7260  -23.7639
 MHW  C    C  C      0   0.476  -23.2079  23.8192  -23.6101
 MHW  O    O  O      0  -0.626  -23.6264  24.9397  -23.1703
 MHW  CB   C  C      0   0.328  -20.8975  24.8272  -23.4032
 MHW  OG1  O  OH1    0  -0.647  -21.4277  25.9485  -22.9361
 MHW  CG2  C  C1     0  -0.260  -19.5134  24.7033  -23.5506
 MHW  CD   C  C1     0  -0.300  -18.9975  23.5207  -24.0403
 MHW  CE   C  C1     0  -0.126  -19.8721  22.4906  -24.3736
 MHW  OXT  O  OC    -1  -0.537  -23.9093  22.8540  -23.9021
 MHW  HE   H  H      0   0.246  -19.4937  21.5517  -24.7627
 MHW  HG1  H  HOH1   0   0.459  -22.4428  25.7432  -22.9468
 MHW  HG2  H  H      0   0.265  -18.8656  25.5289  -23.2818
 MHW  HD   H  H      0   0.262  -17.9303  23.3923  -24.1656

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
 MHW  N    CA   aromatic  1.458  0.019  1.458
 MHW  N    CE   aromatic  1.322  0.020  1.322
 MHW  CA   C    single    1.525  0.021  1.525
 MHW  CA   CB   aromatic  1.521  0.033  1.521
 MHW  C    O    deloc     1.231  0.020  1.231
 MHW  C    OXT  deloc     1.228  0.020  1.228
 MHW  CB   OG1  single    1.325  0.020  1.325
 MHW  CB   CG2  aromatic  1.397  0.020  1.397
 MHW  CG2  CD   aromatic  1.380  0.020  1.380
 MHW  CD   CE   aromatic  1.392  0.020  1.392
 MHW  CE   HE   single    0.930  0.020  1.080
 MHW  OG1  HG1  single    0.850  0.020  0.980
 MHW  CG2  HG2  single    0.930  0.020  1.080
 MHW  CD   HD   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
 MHW  CE   N    CA   119.60  3.000
 MHW  CB   CA   C    110.50  1.500
 MHW  CB   CA   N    110.40  1.500
 MHW  C    CA   N    111.00  2.800
 MHW  OXT  C    O    125.83  3.000
 MHW  OXT  C    CA   120.80  1.700
 MHW  O    C    CA   120.80  1.700
 MHW  CG2  CB   OG1  120.56  3.000
 MHW  CG2  CB   CA   117.95  3.000
 MHW  OG1  CB   CA   121.49  3.000
 MHW  HG1  OG1  CB   102.76  3.000
 MHW  HG2  CG2  CD   121.17  3.000
 MHW  HG2  CG2  CB   119.90  3.000
 MHW  CD   CG2  CB   118.93  3.000
 MHW  HD   CD   CE   120.28  3.000
 MHW  HD   CD   CG2  120.76  3.000
 MHW  CE   CD   CG2  118.97  3.000
 MHW  HE   CE   CD   120.49  3.000
 MHW  HE   CE   N    116.98  3.000
 MHW  CD   CE   N    122.53  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
 MHW  CONST_01  CG2  CB   CA   N       0.00   0.0  0
 MHW  CONST_02  CG2  CD   CE   N       0.00   0.0  0
 MHW  CONST_03  CD   CE   N    CA      0.00   0.0  0
 MHW  CONST_04  CD   CG2  CB   CA      0.00   0.0  0
 MHW  CONST_05  CE   N    CA   CB      0.00   0.0  0
 MHW  CONST_06  CE   CD   CG2  CB      0.00   0.0  0
 MHW  CONST_07  OG1  CB   CA   N     180.00   0.0  0
 MHW  CONST_08  CE   N    CA   C     180.00   0.0  0
 MHW  CONST_09  CG2  CB   CA   C     180.00   0.0  0
 MHW  CONST_10  CD   CG2  CB   OG1   180.00   0.0  0
 MHW  CONST_11  HD   CD   CE   N     180.00   0.0  0
 MHW  CONST_12  HE   CE   N    CA    180.00   0.0  0
 MHW  CONST_13  HG2  CG2  CB   CA    180.00   0.0  0
 MHW  Var_01    O    C    CA   N    -179.00  30.0  2

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
 MHW  plan-1  N    0.020
 MHW  plan-1  CA   0.020
 MHW  plan-1  C    0.020
 MHW  plan-1  CB   0.020
 MHW  plan-1  OG1  0.020
 MHW  plan-1  CG2  0.020
 MHW  plan-1  CD   0.020
 MHW  plan-1  CE   0.020
 MHW  plan-1  HE   0.020
 MHW  plan-1  HG2  0.020
 MHW  plan-1  HD   0.020
 MHW  plan-2  CA   0.020
 MHW  plan-2  C    0.020
 MHW  plan-2  O    0.020
 MHW  plan-2  OXT  0.020

