# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Jun  8 16:45:52 2020
#   Inital geometry file: a 61 line input string
#   Ligand name: 2-(4-methoxyphenyl)ethanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(CCN)cc1
#
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
 ZHH  ZHH  2-(4-methoxyphenyl)ethanamine  ligand  24  11  .  2021-08-25  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ZHH
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
 ZHH  N2    N  NH2   0  -0.801   1.2746  -2.0368  -3.7171
 ZHH  CA    C  CH2   0  -0.267   1.2336  -2.1057  -2.2646
 ZHH  CB    C  CH2   0  -0.511   1.9331  -0.8973  -1.6460
 ZHH  CG    C  CR6   0   0.100   1.9230  -0.9500  -0.1444
 ZHH  CD2   C  CR16  0  -0.291   0.8340  -0.4763   0.5888
 ZHH  CE2   C  CR16  0  -0.329   0.7976  -0.5626   1.9687
 ZHH  CZ    C  CR6   0   0.362   1.8639  -1.1347   2.6658
 ZHH  O1    O  O2    0  -0.474   1.7477  -1.1801   4.0094
 ZHH  CF1   C  CH3   0  -0.435   2.7983  -1.7605   4.7544
 ZHH  CE1   C  CR16  0  -0.369   2.9602  -1.6111   1.9531
 ZHH  CD1   C  CR16  0  -0.296   2.9749  -1.5140   0.5653
 ZHH  HN21  H  HNH2  0   0.339   2.2282  -2.1735  -4.0308
 ZHH  HN22  H  HNH2  0   0.347   0.7497  -2.8099  -4.1055
 ZHH  HA1   H  HCH2  0   0.196   1.6798  -3.0215  -1.8514
 ZHH  HA2   H  HCH2  0   0.218   0.1866  -2.1065  -1.9497
 ZHH  HB1   H  HCH2  0   0.235   2.9661  -0.8584  -2.0044
 ZHH  HB2   H  HCH2  0   0.236   1.4424   0.0130  -1.9996
 ZHH  HD2   H  HCR6  0   0.247  -0.0052  -0.0265   0.0705
 ZHH  HE2   H  HCR6  0   0.258  -0.0562  -0.1836   2.5170
 ZHH  HF11  H  HCH3  0   0.226   3.7388  -1.2167   4.6299
 ZHH  HF12  H  HCH3  0   0.226   2.9605  -2.8080   4.4858
 ZHH  HF13  H  HCH3  0   0.258   2.5029  -1.7097   5.7996
 ZHH  HE1   H  HCR6  0   0.275   3.8103  -2.0557   2.4524
 ZHH  HD1   H  HCR6  0   0.248   3.8391  -1.8910   0.0305

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
 ZHH  N2   CA    single    1.455  0.020  1.455
 ZHH  N2   HN21  single    0.890  0.020  1.040
 ZHH  N2   HN22  single    0.890  0.020  1.040
 ZHH  CA   CB    single    1.527  0.020  1.527
 ZHH  CA   HA1   single    0.970  0.020  1.090
 ZHH  CA   HA2   single    0.970  0.020  1.090
 ZHH  CB   CG    single    1.503  0.020  1.503
 ZHH  CB   HB1   single    0.970  0.020  1.090
 ZHH  CB   HB2   single    0.970  0.020  1.090
 ZHH  CG   CD2   aromatic  1.396  0.020  1.396
 ZHH  CG   CD1   aromatic  1.389  0.020  1.389
 ZHH  CD2  CE2   aromatic  1.383  0.020  1.383
 ZHH  CD2  HD2   single    0.930  0.020  1.080
 ZHH  CE2  CZ    aromatic  1.396  0.020  1.396
 ZHH  CE2  HE2   single    0.930  0.020  1.080
 ZHH  CZ   O1    single    1.349  0.020  1.349
 ZHH  CZ   CE1   aromatic  1.392  0.020  1.392
 ZHH  O1   CF1   single    1.413  0.020  1.413
 ZHH  CF1  HF11  single    0.970  0.020  1.090
 ZHH  CF1  HF12  single    0.970  0.020  1.090
 ZHH  CF1  HF13  single    0.970  0.020  1.090
 ZHH  CE1  CD1   aromatic  1.391  0.020  1.391
 ZHH  CE1  HE1   single    0.930  0.020  1.080
 ZHH  CD1  HD1   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
 ZHH  HN22  N2   HN21  105.45  3.000
 ZHH  HN22  N2   CA    109.41  3.000
 ZHH  HN21  N2   CA    109.23  3.000
 ZHH  HA2   CA   HA1   106.25  3.000
 ZHH  HA2   CA   CB    108.81  3.000
 ZHH  HA1   CA   CB    108.72  3.000
 ZHH  HA2   CA   N2    108.34  3.000
 ZHH  HA1   CA   N2    113.79  3.000
 ZHH  CB    CA   N2    110.73  3.000
 ZHH  HB2   CB   HB1   106.76  3.000
 ZHH  HB2   CB   CG    110.46  3.000
 ZHH  HB1   CB   CG    109.57  3.000
 ZHH  HB2   CB   CA    108.80  3.000
 ZHH  HB1   CB   CA    109.14  3.000
 ZHH  CG    CB   CA    111.96  3.000
 ZHH  CD1   CG   CD2   117.41  3.000
 ZHH  CD1   CG   CB    121.33  3.000
 ZHH  CD2   CG   CB    121.22  3.000
 ZHH  HD2   CD2  CE2   118.85  3.000
 ZHH  HD2   CD2  CG    119.59  3.000
 ZHH  CE2   CD2  CG    121.56  3.000
 ZHH  HE2   CE2  CZ    119.51  3.000
 ZHH  HE2   CE2  CD2   120.26  3.000
 ZHH  CZ    CE2  CD2   120.23  3.000
 ZHH  CE1   CZ   O1    124.49  3.000
 ZHH  CE1   CZ   CE2   119.09  3.000
 ZHH  O1    CZ   CE2   116.43  3.000
 ZHH  CF1   O1   CZ    118.35  3.000
 ZHH  HF13  CF1  HF12  108.74  3.000
 ZHH  HF13  CF1  HF11  108.65  3.000
 ZHH  HF12  CF1  HF11  108.71  3.000
 ZHH  HF13  CF1  O1    106.60  3.000
 ZHH  HF12  CF1  O1    111.99  3.000
 ZHH  HF11  CF1  O1    112.04  3.000
 ZHH  HE1   CE1  CD1   118.75  3.000
 ZHH  HE1   CE1  CZ    121.57  3.000
 ZHH  CD1   CE1  CZ    119.69  3.000
 ZHH  HD1   CD1  CE1   118.45  3.000
 ZHH  HD1   CD1  CG    119.53  3.000
 ZHH  CE1   CD1  CG    122.02  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
 ZHH  CONST_01  CZ    CE2  CD2  CG      0.00   0.0  0
 ZHH  CONST_02  CZ    CE1  CD1  CG      0.00   0.0  0
 ZHH  CONST_03  CE1   CD1  CG   CD2     0.00   0.0  0
 ZHH  CONST_04  CE1   CZ   CE2  CD2     0.00   0.0  0
 ZHH  CONST_05  CD1   CG   CD2  CE2     0.00   0.0  0
 ZHH  CONST_06  CD1   CE1  CZ   CE2     0.00   0.0  0
 ZHH  CONST_07  CE2   CD2  CG   CB    180.00   0.0  0
 ZHH  CONST_08  CE1   CD1  CG   CB    180.00   0.0  0
 ZHH  CONST_09  O1    CZ   CE2  CD2   180.00   0.0  0
 ZHH  CONST_10  CD1   CE1  CZ   O1    180.00   0.0  0
 ZHH  CONST_11  HE2   CE2  CD2  CG    180.00   0.0  0
 ZHH  CONST_12  HE1   CE1  CD1  CG    180.00   0.0  0
 ZHH  CONST_13  HD1   CD1  CG   CD2   180.00   0.0  0
 ZHH  CONST_14  HD2   CD2  CE2  CZ    180.00   0.0  0
 ZHH  Var_01    CD2   CG   CB   CA    -84.95  30.0  2
 ZHH  Var_02    CE1   CZ   O1   CF1    -0.66  30.0  2
 ZHH  Var_03    CG    CB   CA   N2   -179.23  30.0  3
 ZHH  Var_04    HF11  CF1  O1   CZ     62.05  30.0  3
 ZHH  Var_05    HN21  N2   CA   CB     69.06  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
 ZHH  plan-1  CB   0.020
 ZHH  plan-1  CG   0.020
 ZHH  plan-1  CD2  0.020
 ZHH  plan-1  CE2  0.020
 ZHH  plan-1  CZ   0.020
 ZHH  plan-1  O1   0.020
 ZHH  plan-1  CE1  0.020
 ZHH  plan-1  CD1  0.020
 ZHH  plan-1  HD2  0.020
 ZHH  plan-1  HE2  0.020
 ZHH  plan-1  HE1  0.020
 ZHH  plan-1  HD1  0.020

