# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 30 07:23:28 2022
#   Inital geometry file: a 45 line input string
#   Ligand name: phenylmethaneselenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [SeH]Cc1ccccc1
#
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
 AIW  AIW  "phenylmethaneselenol"
  ligand  16  8  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_AIW
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
 AIW  C1  C   CR6   0   0.100  -6.4566   2.6076  15.8587
 AIW  C2  C   CR16  0  -0.287  -6.4512   3.8337  16.5201
 AIW  C3  C   CR16  0  -0.239  -5.9763   4.9749  15.8891
 AIW  C5  C   CR16  0  -0.239  -5.4949   3.6841  13.9220
 AIW  C6  C   CR16  0  -0.285  -5.9712   2.5445  14.5542
 AIW  SE  SE  SE    0  -0.184  -5.3840   0.5118  17.4104
 AIW  C   C   CH2   0  -0.635  -6.9425   1.3732  16.5489
 AIW  C4  C   CR16  0  -0.265  -5.4950   4.9029  14.5882
 AIW  H1  H   HCR6  0   0.253  -6.8258   3.8948  17.5353
 AIW  H2  H   HCR6  0   0.255  -5.9836   5.9214  16.4142
 AIW  H3  H   HCR6  0   0.255  -5.1234   3.6207  12.9073
 AIW  H4  H   HCR6  0   0.254  -5.9681   1.5961  14.0294
 AIW  H5  H   H     0   0.186  -6.1254  -0.5906  18.0085
 AIW  H6  H   HCH2  0   0.287  -7.6777   1.6087  17.3178
 AIW  H7  H   HCH2  0   0.287  -7.3839   0.6689  15.8444
 AIW  H8  H   HCR6  0   0.255  -5.1236   5.7923  14.0957

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
 AIW  C5  C4  aromatic  1.389  0.020  1.389
 AIW  C5  C6  aromatic  1.388  0.020  1.388
 AIW  C4  C3  aromatic  1.389  0.020  1.389
 AIW  C6  C1  aromatic  1.393  0.020  1.393
 AIW  C3  C2  aromatic  1.388  0.020  1.388
 AIW  C1  C2  aromatic  1.393  0.020  1.393
 AIW  C1  C   single    1.495  0.020  1.495
 AIW  C   SE  single    1.978  0.020  1.978
 AIW  C2  H1  single    0.929  0.020  1.085
 AIW  C3  H2  single    0.929  0.020  1.085
 AIW  C5  H3  single    0.929  0.020  1.085
 AIW  C6  H4  single    0.929  0.020  1.085
 AIW  SE  H5  single    1.444  0.020  1.000
 AIW  C   H6  single    0.939  0.020  1.096
 AIW  C   H7  single    0.939  0.020  1.096
 AIW  C4  H8  single    0.929  0.020  1.085

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
 AIW  C   C1  C6  120.53  3.000
 AIW  C   C1  C2  120.57  3.000
 AIW  C6  C1  C2  118.88  3.000
 AIW  H1  C2  C3  119.85  3.000
 AIW  H1  C2  C1  119.54  3.000
 AIW  C3  C2  C1  120.61  3.000
 AIW  H2  C3  C4  120.13  3.000
 AIW  H2  C3  C2  119.75  3.000
 AIW  C4  C3  C2  120.12  3.000
 AIW  H3  C5  C4  120.07  3.000
 AIW  H3  C5  C6  119.79  3.000
 AIW  C4  C5  C6  120.14  3.000
 AIW  H4  C6  C5  119.80  3.000
 AIW  H4  C6  C1  119.60  3.000
 AIW  C5  C6  C1  120.60  3.000
 AIW  H5  SE  C    96.16  3.000
 AIW  H7  C   H6  108.83  3.000
 AIW  H7  C   SE  108.62  3.000
 AIW  H6  C   SE  108.56  3.000
 AIW  H7  C   C1  111.52  3.000
 AIW  H6  C   C1  111.50  3.000
 AIW  SE  C   C1  107.72  3.000
 AIW  H8  C4  C5  120.18  3.000
 AIW  H8  C4  C3  120.17  3.000
 AIW  C5  C4  C3  119.65  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
 AIW  CONST_01  C4  C5  C6  C1     0.00   0.0  0
 AIW  CONST_02  C4  C3  C2  C1     0.00   0.0  0
 AIW  CONST_03  C5  C4  C3  C2     0.00   0.0  0
 AIW  CONST_04  C5  C6  C1  C2     0.00   0.0  0
 AIW  CONST_05  C6  C5  C4  C3     0.00   0.0  0
 AIW  CONST_06  C6  C1  C2  C3     0.00   0.0  0
 AIW  CONST_07  C   C1  C2  C3   180.00   0.0  0
 AIW  CONST_08  C   C1  C6  C5   180.00   0.0  0
 AIW  CONST_09  H3  C5  C6  C1   180.00   0.0  0
 AIW  CONST_10  H2  C3  C2  C1   180.00   0.0  0
 AIW  CONST_11  H8  C4  C3  C2   180.00   0.0  0
 AIW  CONST_12  H4  C6  C1  C2   180.00   0.0  0
 AIW  CONST_13  H3  C5  C4  C3   180.00   0.0  0
 AIW  CONST_14  H2  C3  C4  C5   180.00   0.0  0
 AIW  CONST_15  H8  C4  C5  C6   180.00   0.0  0
 AIW  CONST_16  H1  C2  C1  C6   180.00   0.0  0
 AIW  CONST_17  H4  C6  C5  C4   180.00   0.0  0
 AIW  CONST_18  H1  C2  C3  C4   180.00   0.0  0
 AIW  Var_01    SE  C   C1  C2   -91.30  30.0  2
 AIW  Var_02    SE  C   C1  C6    87.13  30.0  2
 AIW  Var_03    H6  C   C1  C2    27.72  30.0  2
 AIW  Var_04    H7  C   C1  C2   149.60  30.0  2
 AIW  Var_05    H6  C   C1  C6  -153.85  30.0  2
 AIW  Var_06    H7  C   C1  C6   -31.97  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
 AIW  plan-1  C1  0.020
 AIW  plan-1  C2  0.020
 AIW  plan-1  C3  0.020
 AIW  plan-1  C5  0.020
 AIW  plan-1  C6  0.020
 AIW  plan-1  C   0.020
 AIW  plan-1  C4  0.020
 AIW  plan-1  H1  0.020
 AIW  plan-1  H2  0.020
 AIW  plan-1  H3  0.020
 AIW  plan-1  H4  0.020
 AIW  plan-1  H8  0.020

