# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 04:23:29 2020
#   Inital geometry file: a 71 line input string
#   Ligand name: (1E)-4-(4-fluorophenyl)-2-methylidenebutan-1-imine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccc(CCC(=C)C=N)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
 MFG  MFG  (1E)-4-(4-fluorophenyl)-2-methylidenebutan-1-imine  ligand  25  13  .  2022-03-22  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_MFG
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
 MFG  F1    F  F     0  -0.319  52.0738  157.0227  29.1019
 MFG  C2    C  CR6   0   0.506  52.2336  156.1172  28.1202
 MFG  C3    C  CR16  0  -0.396  52.1276  154.7740  28.4238
 MFG  C4    C  CR16  0  -0.292  52.2935  153.8495  27.4018
 MFG  C5    C  CR6   0   0.123  52.5589  154.2516  26.0948
 MFG  C6    C  CH2   0  -0.509  52.7834  153.2389  25.0076
 MFG  C7    C  CH2   0  -0.508  54.2662  152.8571  24.8837
 MFG  C8    C  C     0   0.115  54.4939  151.8101  23.8318
 MFG  C9    C  C1    0  -0.084  53.9955  150.4537  24.1502
 MFG  N10   N  N     0  -0.543  53.8536  149.5500  23.2749
 MFG  C13   C  CR16  0  -0.292  52.6578  155.6160  25.8325
 MFG  C14   C  CR16  0  -0.396  52.4956  156.5591  26.8382
 MFG  CAA   C  C2    0  -0.555  55.1060  152.0682  22.6766
 MFG  H3    H  HCR6  0   0.277  51.9166  154.4537  29.4357
 MFG  H14   H  HCR6  0   0.277  52.5706  157.6177  26.6263
 MFG  H4    H  HCR6  0   0.257  52.2072  152.7939  27.6307
 MFG  H6C1  H  HCH2  0   0.250  52.1868  152.3453  25.2095
 MFG  H6C2  H  HCH2  0   0.254  52.4398  153.6337  24.0489
 MFG  H13   H  HCR6  0   0.259  52.8623  155.9549  24.8238
 MFG  H7C1  H  HCH2  0   0.254  54.8506  153.7502  24.6540
 MFG  H7C2  H  HCH2  0   0.249  54.6189  152.4893  25.8530
 MFG  H9    H  H     0   0.225  53.7635  150.2880  25.2069
 MFG  HAA   H  H     0   0.248  55.4767  153.0583  22.4439
 MFG  H10   H  H     0   0.348  53.5224  148.6910  23.7039
 MFG  HAB   H  H     0   0.249  55.2638  151.2970  21.9339

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
 MFG  F1   C2    single    1.345  0.020  1.345
 MFG  C2   C3    aromatic  1.381  0.020  1.381
 MFG  C2   C14   aromatic  1.381  0.020  1.381
 MFG  C3   C4    aromatic  1.388  0.020  1.388
 MFG  C4   C5    aromatic  1.393  0.020  1.393
 MFG  C5   C6    single    1.503  0.020  1.503
 MFG  C5   C13   aromatic  1.393  0.020  1.393
 MFG  C6   C7    single    1.536  0.020  1.536
 MFG  C7   C8    single    1.502  0.020  1.502
 MFG  C8   C9    single    1.480  0.020  1.480
 MFG  C8   CAA   double    1.333  0.020  1.333
 MFG  C9   N10   double    1.266  0.020  1.266
 MFG  C13  C14   aromatic  1.388  0.020  1.388
 MFG  C3   H3    single    0.930  0.020  1.080
 MFG  C14  H14   single    0.930  0.020  1.080
 MFG  C4   H4    single    0.930  0.020  1.080
 MFG  C6   H6C1  single    0.970  0.020  1.090
 MFG  C6   H6C2  single    0.970  0.020  1.090
 MFG  C13  H13   single    0.930  0.020  1.080
 MFG  C7   H7C1  single    0.970  0.020  1.090
 MFG  C7   H7C2  single    0.970  0.020  1.090
 MFG  C9   H9    single    0.930  0.020  1.080
 MFG  CAA  HAA   single    0.930  0.020  1.080
 MFG  N10  H10   single    0.890  0.020  1.040
 MFG  CAA  HAB   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
 MFG  C14   C2   C3    121.99  3.000
 MFG  C14   C2   F1    118.99  3.000
 MFG  C3    C2   F1    119.02  3.000
 MFG  H3    C3   C4    120.97  3.000
 MFG  H3    C3   C2    120.56  3.000
 MFG  C4    C3   C2    118.47  3.000
 MFG  H4    C4   C5    119.65  3.000
 MFG  H4    C4   C3    118.93  3.000
 MFG  C5    C4   C3    121.42  3.000
 MFG  C13   C5   C6    120.88  3.000
 MFG  C13   C5   C4    118.23  3.000
 MFG  C6    C5   C4    120.85  3.000
 MFG  H6C2  C6   H6C1  106.61  3.000
 MFG  H6C2  C6   C7    108.83  3.000
 MFG  H6C1  C6   C7    109.78  3.000
 MFG  H6C2  C6   C5    110.15  3.000
 MFG  H6C1  C6   C5    109.62  3.000
 MFG  C7    C6   C5    111.72  3.000
 MFG  H7C2  C7   H7C1  106.78  3.000
 MFG  H7C2  C7   C8    109.70  3.000
 MFG  H7C1  C7   C8    109.99  3.000
 MFG  H7C2  C7   C6    108.85  3.000
 MFG  H7C1  C7   C6    109.29  3.000
 MFG  C8    C7   C6    112.10  3.000
 MFG  CAA   C8   C9    121.25  3.000
 MFG  CAA   C8   C7    122.81  3.000
 MFG  C9    C8   C7    115.93  3.000
 MFG  H9    C9   N10   122.39  3.000
 MFG  H9    C9   C8    114.70  3.000
 MFG  N10   C9   C8    122.90  3.000
 MFG  H10   N10  C9    110.38  3.000
 MFG  H13   C13  C14   118.94  3.000
 MFG  H13   C13  C5    119.67  3.000
 MFG  C14   C13  C5    121.38  3.000
 MFG  H14   C14  C13   120.97  3.000
 MFG  H14   C14  C2    120.52  3.000
 MFG  C13   C14  C2    118.50  3.000
 MFG  HAB   CAA  HAA   117.02  3.000
 MFG  HAB   CAA  C8    121.59  3.000
 MFG  HAA   CAA  C8    121.39  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
 MFG  CONST_01  C5   C4   C3   C2    0.00   0.0  0
 MFG  CONST_02  C5   C13  C14  C2    0.00   0.0  0
 MFG  CONST_03  C13  C14  C2   C3    0.00   0.0  0
 MFG  CONST_04  C13  C5   C4   C3    0.00   0.0  0
 MFG  CONST_05  C14  C2   C3   C4    0.00   0.0  0
 MFG  CONST_06  C14  C13  C5   C4    0.00   0.0  0
 MFG  CONST_07  C4   C3   C2   F1  180.00   0.0  0
 MFG  CONST_08  C13  C14  C2   F1  180.00   0.0  0
 MFG  CONST_09  C6   C5   C4   C3  180.00   0.0  0
 MFG  CONST_10  C14  C13  C5   C6  180.00   0.0  0
 MFG  CONST_11  H4   C4   C3   C2  180.00   0.0  0
 MFG  CONST_12  H13  C13  C14  C2  180.00   0.0  0
 MFG  CONST_13  H14  C14  C2   C3  180.00   0.0  0
 MFG  CONST_14  H3   C3   C4   C5  180.00   0.0  0
 MFG  Var_01    C7   C6   C5   C4  -89.86  30.0  2
 MFG  Var_02    C8   C7   C6   C5  178.02  30.0  3
 MFG  Var_03    C9   C8   C7   C6  -70.43  30.0  3
 MFG  Var_04    N10  C9   C8   C7  164.48  30.0  2
 MFG  Var_05    HAA  CAA  C8   C7    0.33   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
 MFG  plan-1  F1   0.020
 MFG  plan-1  C2   0.020
 MFG  plan-1  C3   0.020
 MFG  plan-1  C4   0.020
 MFG  plan-1  C5   0.020
 MFG  plan-1  C6   0.020
 MFG  plan-1  C13  0.020
 MFG  plan-1  C14  0.020
 MFG  plan-1  H3   0.020
 MFG  plan-1  H14  0.020
 MFG  plan-1  H4   0.020
 MFG  plan-1  H13  0.020
 MFG  plan-2  C7   0.020
 MFG  plan-2  C8   0.020
 MFG  plan-2  C9   0.020
 MFG  plan-2  CAA  0.020
 MFG  plan-2  HAA  0.020
 MFG  plan-2  HAB  0.020
 MFG  plan-3  C8   0.020
 MFG  plan-3  C9   0.020
 MFG  plan-3  N10  0.020
 MFG  plan-3  H9   0.020
 MFG  plan-3  H10  0.020

