# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 20:58:33 2020
#   Inital geometry file: a 57 line input string
#   Ligand name: 1-(2,3-dihydro-1-benzofuran-5-yl)methanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCc1ccc2OCCc2c1
#
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
 VXQ  VXQ  1-(2,3-dihydro-1-benzofuran-5-yl)methanamine  ligand  22  11  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_VXQ
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
 VXQ  N    N  NH2   0  -0.792   3.8096   0.0743  -0.6046
 VXQ  C5   C  CH2   0  -0.518  -2.1092  -1.4537   0.3345
 VXQ  CB   C  CH2   0  -0.342   2.9506  -0.4794   0.4303
 VXQ  OE   O  O     0  -0.496  -2.4759   0.8319  -0.2562
 VXQ  CG   C  CR6   0   0.080   1.5059  -0.1005   0.2194
 VXQ  CM   C  CH2   0  -0.186  -3.1183  -0.4570  -0.2558
 VXQ  CZ   C  CR56  0   0.390  -1.1470   0.6259  -0.1227
 VXQ  CD1  C  CR16  0  -0.379   0.4942  -1.0516   0.3688
 VXQ  CD2  C  CR16  0  -0.286   1.1542   1.2091  -0.1058
 VXQ  CE1  C  CR56  0  -0.016  -0.8270  -0.6847   0.1974
 VXQ  CE2  C  CR16  0  -0.343  -0.1713   1.5946  -0.2820
 VXQ  HN   H  HNH2  0   0.350   4.7748  -0.1389  -0.3875
 VXQ  HNA  H  HNH2  0   0.341   3.6125  -0.3839  -1.4856
 VXQ  H5A  H  HCH2  0   0.266  -2.1119  -2.3983  -0.2094
 VXQ  HB   H  HCH2  0   0.211   3.0160  -1.5722   0.5237
 VXQ  HBA  H  HCH2  0   0.233   3.2898  -0.0768   1.3896
 VXQ  HM   H  HCH2  0   0.235  -3.3707  -0.7181  -1.2865
 VXQ  HMA  H  HCH2  0   0.243  -4.0403  -0.3801   0.3181
 VXQ  HD1  H  HCR6  0   0.246   0.7483  -2.0766   0.6156
 VXQ  HD2  H  HCR6  0   0.245   1.9368   1.9459  -0.2349
 VXQ  HE2  H  HCR6  0   0.257  -0.4262   2.6157  -0.5356
 VXQ  H5   H  HCH2  0   0.263  -2.3226  -1.6784   1.3824

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
 VXQ  N    CB   single    1.454  0.020  1.454
 VXQ  C5   CM   single    1.536  0.020  1.536
 VXQ  C5   CE1  single    1.501  0.020  1.501
 VXQ  CB   CG   single    1.508  0.020  1.508
 VXQ  OE   CM   single    1.440  0.020  1.440
 VXQ  OE   CZ   single    1.351  0.020  1.351
 VXQ  CG   CD1  aromatic  1.397  0.020  1.397
 VXQ  CG   CD2  aromatic  1.394  0.020  1.394
 VXQ  CZ   CE1  aromatic  1.387  0.020  1.387
 VXQ  CZ   CE2  aromatic  1.384  0.020  1.384
 VXQ  CD1  CE1  aromatic  1.382  0.020  1.382
 VXQ  CD2  CE2  aromatic  1.392  0.020  1.392
 VXQ  N    HN   single    0.890  0.020  1.040
 VXQ  N    HNA  single    0.890  0.020  1.040
 VXQ  C5   H5   single    0.970  0.020  1.090
 VXQ  C5   H5A  single    0.970  0.020  1.090
 VXQ  CB   HB   single    0.970  0.020  1.090
 VXQ  CB   HBA  single    0.970  0.020  1.090
 VXQ  CM   HM   single    0.970  0.020  1.090
 VXQ  CM   HMA  single    0.970  0.020  1.090
 VXQ  CD1  HD1  single    0.930  0.020  1.080
 VXQ  CD2  HD2  single    0.930  0.020  1.080
 VXQ  CE2  HE2  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
 VXQ  HNA  N    HN   106.08  3.000
 VXQ  HNA  N    CB   109.39  3.000
 VXQ  HN   N    CB   109.30  3.000
 VXQ  H5A  C5   H5   107.44  3.000
 VXQ  H5A  C5   CE1  113.61  3.000
 VXQ  H5   C5   CE1  111.08  3.000
 VXQ  H5A  C5   CM   111.64  3.000
 VXQ  H5   C5   CM   111.94  3.000
 VXQ  CE1  C5   CM   101.16  3.000
 VXQ  HBA  CB   HB   105.84  3.000
 VXQ  HBA  CB   CG   109.09  3.000
 VXQ  HB   CB   CG   108.59  3.000
 VXQ  HBA  CB   N    107.50  3.000
 VXQ  HB   CB   N    113.83  3.000
 VXQ  CG   CB   N    111.75  3.000
 VXQ  CZ   OE   CM   107.59  3.000
 VXQ  CD2  CG   CD1  118.81  3.000
 VXQ  CD2  CG   CB   120.67  3.000
 VXQ  CD1  CG   CB   120.52  3.000
 VXQ  HMA  CM   HM   108.57  3.000
 VXQ  HMA  CM   OE   108.34  3.000
 VXQ  HM   CM   OE   108.45  3.000
 VXQ  HMA  CM   C5   113.55  3.000
 VXQ  HM   CM   C5   111.04  3.000
 VXQ  OE   CM   C5   106.72  3.000
 VXQ  CE2  CZ   CE1  121.70  3.000
 VXQ  CE2  CZ   OE   125.11  3.000
 VXQ  CE1  CZ   OE   113.19  3.000
 VXQ  HD1  CD1  CE1  120.21  3.000
 VXQ  HD1  CD1  CG   119.89  3.000
 VXQ  CE1  CD1  CG   119.90  3.000
 VXQ  HD2  CD2  CE2  119.01  3.000
 VXQ  HD2  CD2  CG   118.99  3.000
 VXQ  CE2  CD2  CG   122.00  3.000
 VXQ  CD1  CE1  CZ   120.02  3.000
 VXQ  CD1  CE1  C5   132.01  3.000
 VXQ  CZ   CE1  C5   107.95  3.000
 VXQ  HE2  CE2  CD2  121.01  3.000
 VXQ  HE2  CE2  CZ   121.41  3.000
 VXQ  CD2  CE2  CZ   117.58  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
 VXQ  CONST_01  CZ   CE1  CD1  CG      0.00   0.0  0
 VXQ  CONST_02  CZ   CE2  CD2  CG      0.00   0.0  0
 VXQ  CONST_03  CE2  CD2  CG   CD1     0.00   0.0  0
 VXQ  CONST_04  CE2  CZ   CE1  CD1     0.00   0.0  0
 VXQ  CONST_05  CE1  CD1  CG   CD2     0.00   0.0  0
 VXQ  CONST_06  CE1  CZ   CE2  CD2     0.00   0.0  0
 VXQ  CONST_07  CE1  CD1  CG   CB    180.00   0.0  0
 VXQ  CONST_08  CE2  CD2  CG   CB    180.00   0.0  0
 VXQ  CONST_09  HD1  CD1  CE1  C5      0.00   0.0  0
 VXQ  CONST_10  HE2  CE2  CZ   OE      0.00   0.0  0
 VXQ  CONST_11  HD2  CD2  CE2  CZ    180.00   0.0  0
 VXQ  Var_01    CE1  C5   CM   OE    -17.70  30.0  1
 VXQ  Var_02    CZ   CE1  C5   CM     11.93  30.0  1
 VXQ  Var_03    CE1  CZ   OE   CM    -10.29  30.0  1
 VXQ  Var_04    HM   CM   OE   CZ   -102.01  30.0  1
 VXQ  Var_05    CD1  CG   CB   N     135.94  30.0  2
 VXQ  Var_06    HN   N    CB   CG    175.50  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
 VXQ  plan-1  C5   0.020
 VXQ  plan-1  CB   0.020
 VXQ  plan-1  OE   0.020
 VXQ  plan-1  CG   0.020
 VXQ  plan-1  CZ   0.020
 VXQ  plan-1  CD1  0.020
 VXQ  plan-1  CD2  0.020
 VXQ  plan-1  CE1  0.020
 VXQ  plan-1  CE2  0.020
 VXQ  plan-1  HD1  0.020
 VXQ  plan-1  HD2  0.020
 VXQ  plan-1  HE2  0.020

