# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 12:56:54 2020
#   Inital geometry file: a 57 line input string
#   Ligand name: 2-(aminomethyl)-5-methoxyphenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(CN)c(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
 HV7  HV7  2-(aminomethyl)-5-methoxyphenol  ligand  22  11  .  2021-08-11  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HV7
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
 HV7  N    N  NH2   0  -0.800   1.6584   0.0826  -3.2697
 HV7  CB   C  CH2   0  -0.310   0.2888  -0.0809  -2.8154
 HV7  CG   C  CR6   0  -0.045   0.1807  -0.0760  -1.3103
 HV7  CD1  C  CR6   0   0.349  -1.0808  -0.1053  -0.6962
 HV7  CE1  C  CR16  0  -0.476  -1.2093  -0.0947   0.6833
 HV7  CD2  C  CR16  0  -0.279   1.2865  -0.0439  -0.4791
 HV7  CE2  C  CR16  0  -0.399   1.1857  -0.0309   0.9107
 HV7  CZ   C  CR6   0   0.379  -0.0741  -0.0558   1.4951
 HV7  OE   O  O2    0  -0.475  -0.3036  -0.0462   2.8236
 HV7  CM   C  CH3   0  -0.435   0.8067  -0.0117   3.6965
 HV7  OH   O  OH1   0  -0.631  -2.1572  -0.1501  -1.5093
 HV7  HN1  H  HNH2  0   0.344   1.9517   1.0410  -3.1246
 HV7  HN2  H  HNH2  0   0.356   1.6911  -0.0643  -4.2699
 HV7  HB1  H  HCH2  0   0.235  -0.0778  -1.0387  -3.1977
 HV7  HB2  H  HCH2  0   0.212  -0.3936   0.6775  -3.2231
 HV7  HE1  H  HCR6  0   0.269  -2.1919  -0.1181   1.1431
 HV7  HD2  H  HCR6  0   0.251   2.2715  -0.0291  -0.9271
 HV7  HE2  H  HCR6  0   0.269   2.0885  -0.0023   1.5049
 HV7  HM1  H  HCH3  0   0.258   0.4059  -0.0151   4.7072
 HV7  HM2  H  HCH3  0   0.226   1.4535  -0.8842   3.5719
 HV7  HM3  H  HCH3  0   0.226   1.4078   0.8913   3.5605
 HV7  HOH  H  HOH1  0   0.475  -2.9706  -0.1588  -0.9927

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
 HV7  N    CB   single    1.452  0.020  1.452
 HV7  N    HN1  single    0.890  0.020  1.040
 HV7  N    HN2  single    0.890  0.020  1.040
 HV7  CB   CG   single    1.509  0.020  1.509
 HV7  CB   HB1  single    0.970  0.020  1.090
 HV7  CB   HB2  single    0.970  0.020  1.090
 HV7  CG   CD1  aromatic  1.403  0.020  1.403
 HV7  CG   CD2  aromatic  1.384  0.020  1.384
 HV7  CD1  CE1  aromatic  1.386  0.020  1.386
 HV7  CD1  OH   single    1.350  0.020  1.350
 HV7  CE1  CZ   aromatic  1.396  0.020  1.396
 HV7  CE1  HE1  single    0.930  0.020  1.080
 HV7  CD2  CE2  aromatic  1.394  0.020  1.394
 HV7  CD2  HD2  single    0.930  0.020  1.080
 HV7  CE2  CZ   aromatic  1.389  0.020  1.389
 HV7  CE2  HE2  single    0.930  0.020  1.080
 HV7  CZ   OE   single    1.348  0.020  1.348
 HV7  OE   CM   single    1.413  0.020  1.413
 HV7  CM   HM1  single    0.970  0.020  1.090
 HV7  CM   HM2  single    0.970  0.020  1.090
 HV7  CM   HM3  single    0.970  0.020  1.090
 HV7  OH   HOH  single    0.850  0.020  0.980

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
 HV7  HN2  N    HN1  105.65  3.000
 HV7  HN2  N    CB   108.87  3.000
 HV7  HN1  N    CB   109.57  3.000
 HV7  HB2  CB   HB1  105.45  3.000
 HV7  HB2  CB   CG   108.86  3.000
 HV7  HB1  CB   CG   109.10  3.000
 HV7  HB2  CB   N    113.08  3.000
 HV7  HB1  CB   N    107.77  3.000
 HV7  CG   CB   N    112.29  3.000
 HV7  CD2  CG   CD1  117.13  3.000
 HV7  CD2  CG   CB   122.81  3.000
 HV7  CD1  CG   CB   120.05  3.000
 HV7  OH   CD1  CE1  121.74  3.000
 HV7  OH   CD1  CG   117.00  3.000
 HV7  CE1  CD1  CG   121.26  3.000
 HV7  HE1  CE1  CZ   119.37  3.000
 HV7  HE1  CE1  CD1  120.38  3.000
 HV7  CZ   CE1  CD1  120.25  3.000
 HV7  HD2  CD2  CE2  118.59  3.000
 HV7  HD2  CD2  CG   118.62  3.000
 HV7  CE2  CD2  CG   122.78  3.000
 HV7  HE2  CE2  CZ   121.78  3.000
 HV7  HE2  CE2  CD2  119.21  3.000
 HV7  CZ   CE2  CD2  119.02  3.000
 HV7  OE   CZ   CE2  124.67  3.000
 HV7  OE   CZ   CE1  115.77  3.000
 HV7  CE2  CZ   CE1  119.56  3.000
 HV7  CM   OE   CZ   118.37  3.000
 HV7  HM3  CM   HM2  108.65  3.000
 HV7  HM3  CM   HM1  108.72  3.000
 HV7  HM2  CM   HM1  108.75  3.000
 HV7  HM3  CM   OE   112.05  3.000
 HV7  HM2  CM   OE   112.03  3.000
 HV7  HM1  CM   OE   106.53  3.000
 HV7  HOH  OH   CD1  110.52  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
 HV7  CONST_01  CZ   CE1  CD1  CG      0.00   0.0  0
 HV7  CONST_02  CZ   CE2  CD2  CG      0.00   0.0  0
 HV7  CONST_03  CE2  CD2  CG   CD1     0.00   0.0  0
 HV7  CONST_04  CE2  CZ   CE1  CD1     0.00   0.0  0
 HV7  CONST_05  CD2  CG   CD1  CE1     0.00   0.0  0
 HV7  CONST_06  CD2  CE2  CZ   CE1     0.00   0.0  0
 HV7  CONST_07  CE1  CD1  CG   CB    180.00   0.0  0
 HV7  CONST_08  CE2  CD2  CG   CB    180.00   0.0  0
 HV7  CONST_09  OE   CZ   CE1  CD1   180.00   0.0  0
 HV7  CONST_10  OH   CD1  CG   CD2   180.00   0.0  0
 HV7  CONST_11  OE   CZ   CE2  CD2   180.00   0.0  0
 HV7  CONST_12  OH   CD1  CE1  CZ    180.00   0.0  0
 HV7  CONST_13  HE1  CE1  CD1  CG    180.00   0.0  0
 HV7  CONST_14  HE2  CE2  CD2  CG    180.00   0.0  0
 HV7  CONST_15  HD2  CD2  CG   CD1   180.00   0.0  0
 HV7  Var_01    CD1  CG   CB   N     174.42  30.0  2
 HV7  Var_02    HN1  N    CB   CG    -73.18  30.0  3
 HV7  Var_03    HM1  CM   OE   CZ   -179.69  30.0  3

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
 HV7  plan-1  CB   0.020
 HV7  plan-1  CG   0.020
 HV7  plan-1  CD1  0.020
 HV7  plan-1  CE1  0.020
 HV7  plan-1  CD2  0.020
 HV7  plan-1  CE2  0.020
 HV7  plan-1  CZ   0.020
 HV7  plan-1  OE   0.020
 HV7  plan-1  OH   0.020
 HV7  plan-1  HE1  0.020
 HV7  plan-1  HD2  0.020
 HV7  plan-1  HE2  0.020

