# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 21:18:19 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  23  14  .  2022-03-10  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

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  -0.434   3.4775  -1.4782  -0.5681
 3XH  C10   C  C     0   0.521   3.7227  -0.3305  -0.2968
 3XH  O12   O  OH1   0  -0.584   4.9407   0.1743  -0.2130
 3XH  C9    C  CH2   0  -0.371   2.6808   0.7224  -0.0167
 3XH  N8    N  NH1   0  -0.661   1.3686   0.1410  -0.0627
 3XH  C7    C  C     0   0.547   0.2756   0.8482   0.2663
 3XH  O14   O  O     0  -0.486   0.3349   2.0202   0.6112
 3XH  C6    C  CR6   0  -0.018  -1.0274   0.1178   0.1879
 3XH  C5    C  CR16  0  -0.320  -1.1157  -1.2654   0.3325
 3XH  C4    C  CR16  0  -0.230  -2.3589  -1.8764   0.2713
 3XH  C3    C  CR16  0  -0.376  -3.5087  -1.1310   0.0633
 3XH  C2    C  CR6   0   0.376  -3.4200   0.2524  -0.0767
 3XH  O13   O  OH1   0  -0.630  -4.4977   1.0326  -0.2810
 3XH  C1    C  CR16  0  -0.362  -2.1777   0.8740  -0.0030
 3XH  HO12  H  HOH1  0   0.490   5.6031  -0.5075  -0.4023
 3XH  H9    H  HCH2  0   0.294   2.8800   1.1599   0.9649
 3XH  H9A   H  HCH2  0   0.291   2.7980   1.5297  -0.7476
 3XH  HN8   H  HNH1  0   0.408   1.2815  -0.7749  -0.4743
 3XH  H5    H  HCR6  0   0.253  -0.2393  -1.8708   0.5224
 3XH  H4    H  HCR6  0   0.269  -2.4378  -2.9487   0.3910
 3XH  H3    H  HCR6  0   0.278  -4.4720  -1.6260   0.0144
 3XH  HO13  H  HOH1  0   0.477  -5.3012   0.5009  -0.3057
 3XH  H1    H  HCR6  0   0.267  -2.1118   1.9499  -0.1028

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   double    1.205  0.020  1.205
 3XH  C9   C10   single    1.508  0.020  1.508
 3XH  C10  O12   single    1.321  0.020  1.321
 3XH  O12  HO12  single    0.850  0.020  0.980
 3XH  N8   C9    single    1.436  0.020  1.436
 3XH  C9   H9    single    0.970  0.020  1.090
 3XH  C9   H9A   single    0.970  0.020  1.090
 3XH  C7   N8    single    1.343  0.020  1.343
 3XH  N8   HN8   single    0.860  0.020  1.020
 3XH  O14  C7    double    1.223  0.020  1.223
 3XH  C6   C7    single    1.496  0.020  1.496
 3XH  C1   C6    aromatic  1.390  0.020  1.390
 3XH  C6   C5    aromatic  1.394  0.020  1.394
 3XH  C4   C5    aromatic  1.387  0.020  1.387
 3XH  C5   H5    single    0.930  0.020  1.080
 3XH  C3   C4    aromatic  1.386  0.020  1.386
 3XH  C4   H4    single    0.930  0.020  1.080
 3XH  C2   C3    aromatic  1.393  0.020  1.393
 3XH  C3   H3    single    0.930  0.020  1.080
 3XH  O13  C2    single    1.346  0.020  1.346
 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  111.01  3.000
 3XH  O12   C10  O11  124.48  3.000
 3XH  C9    C10  O11  124.51  3.000
 3XH  HO12  O12  C10  110.41  3.000
 3XH  H9A   C9   H9   106.55  3.000
 3XH  H9A   C9   N8   112.01  3.000
 3XH  H9    C9   N8   110.94  3.000
 3XH  H9A   C9   C10  108.47  3.000
 3XH  H9    C9   C10  108.69  3.000
 3XH  N8    C9   C10  110.05  3.000
 3XH  HN8   N8   C7   120.55  3.000
 3XH  HN8   N8   C9   117.39  3.000
 3XH  C7    N8   C9   121.52  3.000
 3XH  C6    C7   O14  121.66  3.000
 3XH  C6    C7   N8   116.05  3.000
 3XH  O14   C7   N8   122.29  3.000
 3XH  C1    C6   C5   120.13  3.000
 3XH  C5    C6   C7   122.30  3.000
 3XH  C1    C6   C7   117.55  3.000
 3XH  H5    C5   C4   119.17  3.000
 3XH  H5    C5   C6   121.48  3.000
 3XH  C4    C5   C6   119.32  3.000
 3XH  H4    C4   C3   119.29  3.000
 3XH  H4    C4   C5   119.82  3.000
 3XH  C3    C4   C5   120.89  3.000
 3XH  H3    C3   C2   120.36  3.000
 3XH  H3    C3   C4   119.89  3.000
 3XH  C2    C3   C4   119.76  3.000
 3XH  C1    C2   O13  117.64  3.000
 3XH  C1    C2   C3   119.68  3.000
 3XH  O13   C2   C3   122.67  3.000
 3XH  HO13  O13  C2   110.58  3.000
 3XH  H1    C1   C2   119.58  3.000
 3XH  H1    C1   C6   120.20  3.000
 3XH  C2    C1   C6   120.22  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  CONST_18  HO12  O12  C10  O11     0.00   0.0  0
 3XH  Var_01    C1    C6   C7   N8   -155.28  30.0  2
 3XH  Var_02    N8    C9   C10  O11     2.56  30.0  2
 3XH  Var_03    C7    N8   C9   C10   174.21  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
 3XH  plan-3  HO12  0.020

