# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 11:55:07 2020
#   Inital geometry file: a 65 line input string
#   Ligand name: N-[(3-hydroxyphenyl)carbonyl]glycine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CNC(=O)c1cccc(O)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
 3XH  3XH  N-[(3-hydroxyphenyl)carbonyl]glycine  L-peptide  22  14  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3XH
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
 3XH  O11   O  O      0  -0.598   3.4120  -1.5270   0.0303
 3XH  C10   C  C      0   0.400   3.8057  -0.3440   0.0026
 3XH  O12   O  OC    -1  -0.607   4.9777   0.0665  -0.0168
 3XH  C9    C  CH2    0  -0.411   2.7213   0.7520  -0.0089
 3XH  N8    N  NH1    0  -0.663   1.4081   0.1627   0.0173
 3XH  C7    C  C      0   0.553   0.2794   0.8718   0.0091
 3XH  O14   O  O      0  -0.503   0.2746   2.0994  -0.0228
 3XH  C6    C  C      0  -0.027  -1.0107   0.1010   0.0425
 3XH  C5    C  C1     0  -0.327  -1.0772  -1.2921   0.0599
 3XH  C4    C  C1     0  -0.226  -2.3127  -1.9187   0.0938
 3XH  C3    C  C1     0  -0.380  -3.4877  -1.1825   0.1108
 3XH  C2    C  C      0   0.378  -3.4246   0.2081   0.0925
 3XH  O13   O  OH1    0  -0.632  -4.5231   0.9879   0.1074
 3XH  C1    C  C1     0  -0.367  -2.1867   0.8419   0.0580
 3XH  H9    H  HCH2   0   0.243   2.8696   1.4118   0.8517
 3XH  H9A   H  HCH2   0   0.243   2.8507   1.3762  -0.8984
 3XH  HN8   H  HNH1   0   0.396   1.4207  -0.8466   0.0430
 3XH  H5    H  H      0   0.246  -0.1915  -1.9124   0.0467
 3XH  H4    H  H      0   0.267  -2.3653  -2.9992   0.1070
 3XH  H3    H  H      0   0.276  -4.4448  -1.6907   0.1391
 3XH  HO13  H  HOH1   0   0.475  -5.3204   0.4474   0.1356
 3XH  H1    H  H      0   0.263  -2.1428   1.9231   0.0450

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
 3XH  C10  O11   deloc     1.247  0.020  1.247
 3XH  C9   C10   single    1.542  0.020  1.542
 3XH  C10  O12   deloc     1.242  0.020  1.242
 3XH  N8   C9    single    1.440  0.020  1.440
 3XH  C9   H9    single    0.970  0.020  1.090
 3XH  C9   H9A   single    0.970  0.020  1.090
 3XH  C7   N8    single    1.333  0.020  1.333
 3XH  N8   HN8   single    0.860  0.020  1.020
 3XH  O14  C7    double    1.228  0.020  1.228
 3XH  C6   C7    single    1.503  0.020  1.503
 3XH  C1   C6    aromatic  1.390  0.020  1.390
 3XH  C6   C5    aromatic  1.395  0.020  1.395
 3XH  C4   C5    aromatic  1.386  0.020  1.386
 3XH  C5   H5    single    0.930  0.020  1.080
 3XH  C3   C4    aromatic  1.387  0.020  1.387
 3XH  C4   H4    single    0.930  0.020  1.080
 3XH  C2   C3    aromatic  1.392  0.020  1.392
 3XH  C3   H3    single    0.930  0.020  1.080
 3XH  O13  C2    single    1.347  0.020  1.347
 3XH  C2   C1    aromatic  1.391  0.020  1.391
 3XH  O13  HO13  single    0.850  0.020  0.980
 3XH  C1   H1    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
 3XH  C9    C10  O12  115.38  3.000
 3XH  O12   C10  O11  127.72  3.000
 3XH  C9    C10  O11  116.90  3.000
 3XH  H9A   C9   H9   106.21  3.000
 3XH  H9A   C9   N8   110.86  3.000
 3XH  H9    C9   N8   110.86  3.000
 3XH  H9A   C9   C10  109.17  3.000
 3XH  H9    C9   C10  109.11  3.000
 3XH  N8    C9   C10  110.52  3.000
 3XH  HN8   N8   C7   122.86  3.000
 3XH  HN8   N8   C9   113.46  3.000
 3XH  C7    N8   C9   123.68  3.000
 3XH  C6    C7   O14  120.65  3.000
 3XH  C6    C7   N8   116.99  3.000
 3XH  O14   C7   N8   122.36  3.000
 3XH  C1    C6   C5   119.47  3.000
 3XH  C5    C6   C7   123.59  3.000
 3XH  C1    C6   C7   116.94  3.000
 3XH  H5    C5   C4   118.12  3.000
 3XH  H5    C5   C6   122.26  3.000
 3XH  C4    C5   C6   119.63  3.000
 3XH  H4    C4   C3   119.27  3.000
 3XH  H4    C4   C5   119.68  3.000
 3XH  C3    C4   C5   121.05  3.000
 3XH  H3    C3   C2   120.57  3.000
 3XH  H3    C3   C4   119.97  3.000
 3XH  C2    C3   C4   119.46  3.000
 3XH  C1    C2   O13  117.52  3.000
 3XH  C1    C2   C3   119.72  3.000
 3XH  O13   C2   C3   122.76  3.000
 3XH  HO13  O13  C2   110.50  3.000
 3XH  H1    C1   C2   119.44  3.000
 3XH  H1    C1   C6   119.88  3.000
 3XH  C2    C1   C6   120.68  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
 3XH  CONST_01  C3   C2  C1   C6      0.00   0.0  0
 3XH  CONST_02  C3   C4  C5   C6      0.00   0.0  0
 3XH  CONST_03  C2   C1  C6   C5      0.00   0.0  0
 3XH  CONST_04  C2   C3  C4   C5      0.00   0.0  0
 3XH  CONST_05  C1   C6  C5   C4      0.00   0.0  0
 3XH  CONST_06  C1   C2  C3   C4      0.00   0.0  0
 3XH  CONST_07  C2   C1  C6   C7    180.00   0.0  0
 3XH  CONST_08  C4   C5  C6   C7    180.00   0.0  0
 3XH  CONST_09  O13  C2  C1   C6    180.00   0.0  0
 3XH  CONST_10  O13  C2  C3   C4    180.00   0.0  0
 3XH  CONST_11  H4   C4  C5   C6    180.00   0.0  0
 3XH  CONST_12  H1   C1  C6   C5    180.00   0.0  0
 3XH  CONST_13  H3   C3  C4   C5    180.00   0.0  0
 3XH  CONST_14  H5   C5  C4   C3    180.00   0.0  0
 3XH  CONST_15  C6   C7  N8   C9    180.00   0.0  0
 3XH  CONST_16  HN8  N8  C7   C6      0.00   0.0  0
 3XH  CONST_17  O14  C7  N8   C9      0.00   0.0  0
 3XH  Var_01    C1   C6  C7   N8    178.88  30.0  3
 3XH  Var_02    N8   C9  C10  O11     0.06  30.0  2
 3XH  Var_03    C7   N8  C9   C10  -179.73  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
 3XH  plan-1  C7   0.020
 3XH  plan-1  C6   0.020
 3XH  plan-1  C5   0.020
 3XH  plan-1  C4   0.020
 3XH  plan-1  C3   0.020
 3XH  plan-1  C2   0.020
 3XH  plan-1  O13  0.020
 3XH  plan-1  C1   0.020
 3XH  plan-1  H5   0.020
 3XH  plan-1  H4   0.020
 3XH  plan-1  H3   0.020
 3XH  plan-1  H1   0.020
 3XH  plan-2  C9   0.020
 3XH  plan-2  N8   0.020
 3XH  plan-2  C7   0.020
 3XH  plan-2  O14  0.020
 3XH  plan-2  C6   0.020
 3XH  plan-2  HN8  0.020
 3XH  plan-3  O11  0.020
 3XH  plan-3  C10  0.020
 3XH  plan-3  O12  0.020
 3XH  plan-3  C9   0.020

