# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Jun  8 15:33:50 2020
#   Inital geometry file: a 47 line input string
#   Ligand name: 1-(3-fluorophenyl)methanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCc1cccc(F)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
 ZDV  ZDV  1-(3-fluorophenyl)methanamine  ligand  17  9  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_ZDV
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
 ZDV  C1   C  CR16  0  -0.304  -0.6332   1.2363  -0.2127
 ZDV  C2   C  CR6   0   0.100  -0.8082  -0.0817   0.2002
 ZDV  C3   C  CH2   0  -0.332  -2.1815  -0.6699   0.4167
 ZDV  N9   N  NH2   0  -0.794  -3.1939  -0.0333  -0.4024
 ZDV  C18  C  CR16  0  -0.463   0.3157  -0.8651   0.4522
 ZDV  C19  C  CR6   0   0.537   1.5728  -0.3161   0.2980
 ZDV  F7   F  F     0  -0.320   2.6477  -1.0864   0.5421
 ZDV  C20  C  CR16  0  -0.426   1.7677   0.9890  -0.1120
 ZDV  C21  C  CR16  0  -0.225   0.6429   1.7612  -0.3675
 ZDV  H1   H  HCR6  0   0.251  -1.5014   1.8465  -0.4205
 ZDV  H3   H  HCH2  0   0.218  -2.1177  -1.7579   0.2820
 ZDV  H3A  H  HCH2  0   0.248  -2.4546  -0.5183   1.4650
 ZDV  HN9  H  HNH2  0   0.346  -3.1249  -0.3643  -1.3559
 ZDV  H18  H  HCR6  0   0.268   0.2119  -1.9006   0.7554
 ZDV  H20  H  HCR6  0   0.275   2.7661   1.3865  -0.2374
 ZDV  H21  H  HCR6  0   0.263   0.7681   2.7870  -0.6891
 ZDV  H2   H  HNH2  0   0.356  -4.1111  -0.3029  -0.0744

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
 ZDV  C1   C2   aromatic  1.392  0.020  1.392
 ZDV  C1   C21  aromatic  1.388  0.020  1.388
 ZDV  C2   C3   single    1.510  0.020  1.510
 ZDV  C2   C18  aromatic  1.393  0.020  1.393
 ZDV  C3   N9   single    1.449  0.020  1.449
 ZDV  C18  C19  aromatic  1.380  0.020  1.380
 ZDV  C19  F7   single    1.345  0.020  1.345
 ZDV  C19  C20  aromatic  1.382  0.020  1.382
 ZDV  C20  C21  aromatic  1.388  0.020  1.388
 ZDV  C1   H1   single    0.930  0.020  1.080
 ZDV  C3   H3   single    0.970  0.020  1.090
 ZDV  C3   H3A  single    0.970  0.020  1.090
 ZDV  N9   HN9  single    0.890  0.020  1.040
 ZDV  C18  H18  single    0.930  0.020  1.080
 ZDV  C20  H20  single    0.930  0.020  1.080
 ZDV  C21  H21  single    0.930  0.020  1.080
 ZDV  N9   H2   single    0.890  0.020  1.040

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
 ZDV  H1   C1   C21  120.21  3.000
 ZDV  H1   C1   C2   119.36  3.000
 ZDV  C21  C1   C2   120.43  3.000
 ZDV  C18  C2   C3   119.27  3.000
 ZDV  C18  C2   C1   118.99  3.000
 ZDV  C3   C2   C1   121.72  3.000
 ZDV  H3A  C3   H3   105.62  3.000
 ZDV  H3A  C3   N9   107.84  3.000
 ZDV  H3   C3   N9   113.98  3.000
 ZDV  H3A  C3   C2   108.09  3.000
 ZDV  H3   C3   C2   108.40  3.000
 ZDV  N9   C3   C2   112.53  3.000
 ZDV  H2   N9   HN9  106.29  3.000
 ZDV  H2   N9   C3   109.47  3.000
 ZDV  HN9  N9   C3   109.96  3.000
 ZDV  H18  C18  C19  119.89  3.000
 ZDV  H18  C18  C2   120.71  3.000
 ZDV  C19  C18  C2   119.40  3.000
 ZDV  C20  C19  F7   118.82  3.000
 ZDV  C20  C19  C18  122.50  3.000
 ZDV  F7   C19  C18  118.68  3.000
 ZDV  H20  C20  C21  121.47  3.000
 ZDV  H20  C20  C19  120.77  3.000
 ZDV  C21  C20  C19  117.76  3.000
 ZDV  H21  C21  C20  119.22  3.000
 ZDV  H21  C21  C1   119.86  3.000
 ZDV  C20  C21  C1   120.92  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
 ZDV  CONST_01  C19  C18  C2   C1     0.00   0.0  0
 ZDV  CONST_02  C19  C20  C21  C1     0.00   0.0  0
 ZDV  CONST_03  C20  C21  C1   C2     0.00   0.0  0
 ZDV  CONST_04  C20  C19  C18  C2     0.00   0.0  0
 ZDV  CONST_05  C21  C1   C2   C18    0.00   0.0  0
 ZDV  CONST_06  C21  C20  C19  C18    0.00   0.0  0
 ZDV  CONST_07  F7   C19  C18  C2   180.00   0.0  0
 ZDV  CONST_08  C21  C1   C2   C3   180.00   0.0  0
 ZDV  CONST_09  C19  C18  C2   C3   180.00   0.0  0
 ZDV  CONST_10  C21  C20  C19  F7   180.00   0.0  0
 ZDV  CONST_11  H18  C18  C2   C1   180.00   0.0  0
 ZDV  CONST_12  H20  C20  C21  C1   180.00   0.0  0
 ZDV  CONST_13  H21  C21  C1   C2   180.00   0.0  0
 ZDV  CONST_14  H1   C1   C2   C18  180.00   0.0  0
 ZDV  Var_01    N9   C3   C2   C1    27.48  30.0  2
 ZDV  Var_02    HN9  N9   C3   C2    76.65  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
 ZDV  plan-1  C1   0.020
 ZDV  plan-1  C2   0.020
 ZDV  plan-1  C3   0.020
 ZDV  plan-1  C18  0.020
 ZDV  plan-1  C19  0.020
 ZDV  plan-1  F7   0.020
 ZDV  plan-1  C20  0.020
 ZDV  plan-1  C21  0.020
 ZDV  plan-1  H1   0.020
 ZDV  plan-1  H18  0.020
 ZDV  plan-1  H20  0.020
 ZDV  plan-1  H21  0.020

