# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 11 01:28:04 2022
#   Inital geometry file: a 64 line input string
#   Ligand name: (3-ethylphenyl) dihydrogen phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1cccc(O[P](O)(O)=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
 FW6  FW6  '(3-ethylphenyl) dihydrogen phosphate'  ligand  22  13  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_FW6
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
 FW6  C06  C  CR6    0   0.412  -24.0236  -4.6173  -18.1118
 FW6  C07  C  CR16   0  -0.411  -24.2726  -5.4268  -16.9928
 FW6  C08  C  CR16   0  -0.226  -25.1258  -6.5140  -17.1018
 FW6  C09  C  CR16   0  -0.356  -25.7552  -6.8260  -18.3007
 FW6  C10  C  CR6    0   0.143  -25.5237  -6.0342  -19.4231
 FW6  C11  C  CH2    0  -0.501  -26.1579  -6.3604  -20.7486
 FW6  C12  C  CH3    0  -0.652  -25.2185  -7.1423  -21.6642
 FW6  C13  C  CR16   0  -0.426  -24.6671  -4.9446  -19.3132
 FW6  O01  O  O      0  -0.878  -24.2772  -2.2396  -16.1749
 FW6  O03  O  OP    -1  -0.876  -22.0203  -3.4144  -15.8029
 FW6  O04  O  OP    -1  -0.865  -22.1684  -1.4061  -17.4010
 FW6  O05  O  O2     0  -0.653  -23.2073  -3.5704  -18.1125
 FW6  P02  P  P      0   1.228  -22.8868  -2.5450  -16.7023
 FW6  H1   H  HCR6   0   0.242  -23.7786  -5.2147  -16.0552
 FW6  H2   H  HCR6   0   0.235  -25.3054  -7.1306  -16.2287
 FW6  H3   H  HCR6   0   0.227  -26.4226  -7.6777  -18.3624
 FW6  H4   H  HCH2   0   0.232  -26.4607  -5.4376  -21.2498
 FW6  H5   H  HCH2   0   0.232  -27.0705  -6.9391  -20.5880
 FW6  H6   H  HCH3   0   0.226  -25.7002  -7.3709  -22.6158
 FW6  H7   H  HCH3   0   0.223  -24.3128  -6.5730  -21.8775
 FW6  H8   H  HCH3   0   0.222  -24.9190  -8.0854  -21.2056
 FW6  H9   H  HCR6   0   0.224  -24.4861  -4.3187  -20.1818

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
 FW6  C12  C11  single    1.527  0.020  1.527
 FW6  C11  C10  single    1.505  0.020  1.505
 FW6  C10  C13  aromatic  1.390  0.020  1.390
 FW6  C10  C09  aromatic  1.393  0.020  1.393
 FW6  C13  C06  aromatic  1.402  0.020  1.402
 FW6  C09  C08  aromatic  1.390  0.020  1.390
 FW6  C06  O05  single    1.328  0.020  1.328
 FW6  C06  C07  aromatic  1.403  0.020  1.403
 FW6  O05  P02  single    1.773  0.020  1.773
 FW6  C08  C07  aromatic  1.386  0.020  1.386
 FW6  O04  P02  deloc     1.517  0.020  1.517
 FW6  P02  O01  deloc     1.518  0.020  1.518
 FW6  P02  O03  deloc     1.522  0.020  1.522
 FW6  C07  H1   single    0.930  0.020  1.080
 FW6  C08  H2   single    0.930  0.020  1.080
 FW6  C09  H3   single    0.930  0.020  1.080
 FW6  C11  H4   single    0.970  0.020  1.090
 FW6  C11  H5   single    0.970  0.020  1.090
 FW6  C12  H6   single    0.970  0.020  1.090
 FW6  C12  H7   single    0.970  0.020  1.090
 FW6  C12  H8   single    0.970  0.020  1.090
 FW6  C13  H9   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
 FW6  O05  C06  C13  117.77  3.000
 FW6  O05  C06  C07  124.37  3.000
 FW6  C13  C06  C07  117.86  3.000
 FW6  H1   C07  C08  120.23  3.000
 FW6  H1   C07  C06  119.83  3.000
 FW6  C08  C07  C06  119.93  3.000
 FW6  H2   C08  C09  119.49  3.000
 FW6  H2   C08  C07  119.00  3.000
 FW6  C09  C08  C07  121.51  3.000
 FW6  H3   C09  C10  120.21  3.000
 FW6  H3   C09  C08  120.29  3.000
 FW6  C10  C09  C08  119.49  3.000
 FW6  C13  C10  C11  119.93  3.000
 FW6  C13  C10  C09  118.96  3.000
 FW6  C11  C10  C09  121.09  3.000
 FW6  H5   C11  H4   106.46  3.000
 FW6  H5   C11  C12  109.32  3.000
 FW6  H4   C11  C12  109.14  3.000
 FW6  H5   C11  C10  109.71  3.000
 FW6  H4   C11  C10  109.72  3.000
 FW6  C12  C11  C10  112.32  3.000
 FW6  H8   C12  H7   107.79  3.000
 FW6  H8   C12  H6   107.87  3.000
 FW6  H7   C12  H6   107.78  3.000
 FW6  H8   C12  C11  111.08  3.000
 FW6  H7   C12  C11  111.15  3.000
 FW6  H6   C12  C11  111.02  3.000
 FW6  H9   C13  C10  119.42  3.000
 FW6  H9   C13  C06  118.33  3.000
 FW6  C10  C13  C06  122.24  3.000
 FW6  P02  O05  C06  124.53  3.000
 FW6  O05  P02  O04   98.83  3.000
 FW6  O04  P02  O03  115.56  3.000
 FW6  O05  P02  O03  104.04  3.000
 FW6  O03  P02  O01  115.54  3.000
 FW6  O04  P02  O01  116.28  3.000
 FW6  O05  P02  O01  103.13  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
 FW6  CONST_01  C09  C10  C13  C06     0.00   0.0  0
 FW6  CONST_02  C09  C08  C07  C06     0.00   0.0  0
 FW6  CONST_03  C10  C13  C06  C07     0.00   0.0  0
 FW6  CONST_04  C10  C09  C08  C07     0.00   0.0  0
 FW6  CONST_05  C13  C10  C09  C08     0.00   0.0  0
 FW6  CONST_06  C13  C06  C07  C08     0.00   0.0  0
 FW6  CONST_07  C11  C10  C13  C06   180.00   0.0  0
 FW6  CONST_08  C11  C10  C09  C08   180.00   0.0  0
 FW6  CONST_09  O05  C06  C07  C08   180.00   0.0  0
 FW6  CONST_10  O05  C06  C13  C10   180.00   0.0  0
 FW6  CONST_11  H2   C08  C07  C06   180.00   0.0  0
 FW6  CONST_12  H9   C13  C06  C07   180.00   0.0  0
 FW6  CONST_13  H3   C09  C08  C07   180.00   0.0  0
 FW6  CONST_14  H1   C07  C08  C09   180.00   0.0  0
 FW6  Var_01    C12  C11  C10  C09   -97.12  30.0  3
 FW6  Var_02    O04  P02  O05  C06  -168.07  30.0  3
 FW6  Var_03    H6   C12  C11  C10   179.75  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
 FW6  plan-1  C06  0.020
 FW6  plan-1  C07  0.020
 FW6  plan-1  C08  0.020
 FW6  plan-1  C09  0.020
 FW6  plan-1  C10  0.020
 FW6  plan-1  C11  0.020
 FW6  plan-1  C13  0.020
 FW6  plan-1  O05  0.020
 FW6  plan-1  H1   0.020
 FW6  plan-1  H2   0.020
 FW6  plan-1  H3   0.020
 FW6  plan-1  H9   0.020

