# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 25 19:47:23 2022
#   Inital geometry file: a 57 line input string
#   Ligand name: 1-fluoro-2-[(prop-2-en-1-yl)oxy]benzene
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccccc1OCC=C
#
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
 ZNV  ZNV  1-fluoro-2-[(prop-2-en-1-yl)oxy]benzene  ligand  20  11  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ZNV
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
 ZNV  C10  C  CR6   0   0.449  -38.6609  26.8825  -12.4743
 ZNV  C01  C  C2    0  -0.509  -35.5962  23.4786  -15.8919
 ZNV  C02  C  C1    0  -0.193  -36.7244  23.6370  -15.2132
 ZNV  C03  C  CH2   0  -0.241  -36.7726  24.0642  -13.7852
 ZNV  C05  C  CR6   0   0.248  -37.8258  25.7623  -12.5022
 ZNV  C06  C  CR16  0  -0.374  -37.3225  25.2982  -11.2918
 ZNV  C07  C  CR16  0  -0.252  -37.6516  25.9407  -10.1011
 ZNV  C08  C  CR16  0  -0.265  -38.4806  27.0482  -10.0997
 ZNV  C09  C  CR16  0  -0.403  -38.9905  27.5244  -11.3044
 ZNV  F11  F  F     0  -0.313  -39.1478  27.3328  -13.6415
 ZNV  O04  O  O2    0  -0.466  -37.5809  25.2322  -13.7117
 ZNV  H1   H  H     0   0.245  -34.6295  23.6837  -15.4472
 ZNV  H2   H  H     0   0.247  -35.5974  23.1321  -16.9167
 ZNV  H3   H  H     0   0.257  -37.6785  23.4221  -15.6845
 ZNV  H4   H  HCH2  0   0.239  -37.2106  23.2685  -13.1703
 ZNV  H5   H  HCH2  0   0.240  -35.7645  24.2636  -13.4058
 ZNV  H6   H  HCR6  0   0.290  -36.6704  24.4359  -11.2590
 ZNV  H7   H  HCR6  0   0.261  -37.2481  25.5614   -9.1717
 ZNV  H8   H  HCR6  0   0.261  -38.7349  27.5460   -9.1743
 ZNV  H9   H  HCR6  0   0.279  -39.6417  28.3886  -11.3340

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
 ZNV  C01  C02  double    1.326  0.020  1.326
 ZNV  C02  C03  single    1.491  0.020  1.491
 ZNV  O04  C03  single    1.422  0.020  1.422
 ZNV  O04  C05  single    1.343  0.020  1.343
 ZNV  F11  C10  single    1.343  0.020  1.343
 ZNV  C10  C05  aromatic  1.397  0.020  1.397
 ZNV  C10  C09  aromatic  1.375  0.020  1.375
 ZNV  C05  C06  aromatic  1.391  0.020  1.391
 ZNV  C09  C08  aromatic  1.392  0.020  1.392
 ZNV  C06  C07  aromatic  1.392  0.020  1.392
 ZNV  C08  C07  aromatic  1.383  0.020  1.383
 ZNV  C01  H1   single    0.930  0.020  1.080
 ZNV  C01  H2   single    0.930  0.020  1.080
 ZNV  C02  H3   single    0.930  0.020  1.080
 ZNV  C03  H4   single    0.970  0.020  1.090
 ZNV  C03  H5   single    0.970  0.020  1.090
 ZNV  C06  H6   single    0.930  0.020  1.080
 ZNV  C07  H7   single    0.930  0.020  1.080
 ZNV  C08  H8   single    0.930  0.020  1.080
 ZNV  C09  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
 ZNV  F11  C10  C09  119.76  3.000
 ZNV  C09  C10  C05  122.32  3.000
 ZNV  F11  C10  C05  117.92  3.000
 ZNV  H2   C01  H1   116.77  3.000
 ZNV  H2   C01  C02  121.47  3.000
 ZNV  H1   C01  C02  121.76  3.000
 ZNV  H3   C02  C03  116.36  3.000
 ZNV  H3   C02  C01  120.12  3.000
 ZNV  C03  C02  C01  123.49  3.000
 ZNV  H5   C03  H4   107.79  3.000
 ZNV  H5   C03  O04  110.83  3.000
 ZNV  H4   C03  O04  109.87  3.000
 ZNV  H5   C03  C02  110.74  3.000
 ZNV  H4   C03  C02  109.99  3.000
 ZNV  O04  C03  C02  107.64  3.000
 ZNV  O04  C05  C06  125.88  3.000
 ZNV  C06  C05  C10  117.80  3.000
 ZNV  O04  C05  C10  116.32  3.000
 ZNV  H6   C06  C07  118.98  3.000
 ZNV  H6   C06  C05  120.71  3.000
 ZNV  C07  C06  C05  120.32  3.000
 ZNV  H7   C07  C08  120.23  3.000
 ZNV  H7   C07  C06  118.99  3.000
 ZNV  C08  C07  C06  120.79  3.000
 ZNV  H8   C08  C09  119.80  3.000
 ZNV  H8   C08  C07  120.69  3.000
 ZNV  C09  C08  C07  119.51  3.000
 ZNV  H9   C09  C08  121.14  3.000
 ZNV  H9   C09  C10  119.59  3.000
 ZNV  C08  C09  C10  119.27  3.000
 ZNV  C05  O04  C03  118.31  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
 ZNV  CONST_01  C07  C06  C05  C10    0.00   0.0  0
 ZNV  CONST_02  C07  C08  C09  C10    0.00   0.0  0
 ZNV  CONST_03  C08  C09  C10  C05    0.00   0.0  0
 ZNV  CONST_04  C08  C07  C06  C05    0.00   0.0  0
 ZNV  CONST_05  C09  C10  C05  C06    0.00   0.0  0
 ZNV  CONST_06  C09  C08  C07  C06    0.00   0.0  0
 ZNV  CONST_07  F11  C10  C05  C06  180.00   0.0  0
 ZNV  CONST_08  O04  C05  C06  C07  180.00   0.0  0
 ZNV  CONST_09  F11  C10  C09  C08  180.00   0.0  0
 ZNV  CONST_10  O04  C05  C10  C09  180.00   0.0  0
 ZNV  CONST_11  H6   C06  C05  C10  180.00   0.0  0
 ZNV  CONST_12  H8   C08  C09  C10  180.00   0.0  0
 ZNV  CONST_13  H9   C09  C10  C05  180.00   0.0  0
 ZNV  CONST_14  H7   C07  C06  C05  180.00   0.0  0
 ZNV  Var_01    C06  C05  O04  C03    2.23  30.0  2
 ZNV  Var_02    H4   C03  O04  C05   56.88  30.0  3
 ZNV  Var_03    O04  C03  C02  C01  123.68  30.0  3
 ZNV  Var_04    H1   C01  C02  C03   -1.92   0.0  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
 ZNV  plan-1  C10  0.020
 ZNV  plan-1  C05  0.020
 ZNV  plan-1  C06  0.020
 ZNV  plan-1  C07  0.020
 ZNV  plan-1  C08  0.020
 ZNV  plan-1  C09  0.020
 ZNV  plan-1  F11  0.020
 ZNV  plan-1  O04  0.020
 ZNV  plan-1  H6   0.020
 ZNV  plan-1  H7   0.020
 ZNV  plan-1  H8   0.020
 ZNV  plan-1  H9   0.020
 ZNV  plan-2  C01  0.020
 ZNV  plan-2  C02  0.020
 ZNV  plan-2  C03  0.020
 ZNV  plan-2  H1   0.020
 ZNV  plan-2  H2   0.020
 ZNV  plan-2  H3   0.020

