# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 00:37:43 2022
#   Inital geometry file: a 47 line input string
#   Ligand name: 1-(2-fluorophenyl)methanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCc1ccccc1F
#
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
 U5V  U5V  1-(2-fluorophenyl)methanamine  ligand  17  9  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_U5V
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
 U5V  C24  C  CH2   0  -0.351  -143.9603  -92.9807  27.7592
 U5V  C26  C  CR6   0   0.523  -141.5185  -92.3208  27.7709
 U5V  C28  C  CR16  0  -0.403  -140.2144  -92.4067  27.3266
 U5V  C25  C  CR6   0  -0.085  -142.5566  -93.0641  27.2246
 U5V  C29  C  CR16  0  -0.251  -139.9179  -93.2812  26.2888
 U5V  C30  C  CR16  0  -0.255  -140.9251  -94.0426  25.7150
 U5V  C31  C  CR16  0  -0.280  -142.2272  -93.9305  26.1866
 U5V  N23  N  NH2   0  -0.789  -144.0508  -93.6376  29.0567
 U5V  H8   H  HCH2  0   0.239  -144.2505  -91.9356  27.8858
 U5V  H9   H  HCH2  0   0.220  -144.6383  -93.3967  27.0036
 U5V  H10  H  HCR6  0   0.273  -139.4441  -91.7993  27.7844
 U5V  H20  H  HCR6  0   0.264  -138.8997  -93.3594  25.9311
 U5V  H21  H  HCR6  0   0.257  -140.6999  -94.7233  24.9050
 U5V  H22  H  HCR6  0   0.259  -143.0134  -94.5268  25.7387
 U5V  H39  H  HNH2  0   0.351  -144.9828  -93.5081  29.4304
 U5V  H2   H  HNH2  0   0.342  -143.9375  -94.6362  28.9338
 U5V  F27  F  F     0  -0.312  -141.7939  -91.4611  28.7667

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
 U5V  C30  C31  aromatic  1.389  0.020  1.389
 U5V  C30  C29  aromatic  1.387  0.020  1.387
 U5V  C31  C25  aromatic  1.392  0.020  1.392
 U5V  C29  C28  aromatic  1.389  0.020  1.389
 U5V  C25  C24  single    1.504  0.020  1.504
 U5V  C25  C26  aromatic  1.389  0.020  1.389
 U5V  C28  C26  aromatic  1.380  0.020  1.380
 U5V  C24  N23  single    1.457  0.020  1.457
 U5V  C26  F27  single    1.344  0.020  1.344
 U5V  C24  H8   single    0.970  0.020  1.090
 U5V  C24  H9   single    0.970  0.020  1.090
 U5V  C28  H10  single    0.930  0.020  1.080
 U5V  C29  H20  single    0.930  0.020  1.080
 U5V  C30  H21  single    0.930  0.020  1.080
 U5V  C31  H22  single    0.930  0.020  1.080
 U5V  N23  H39  single    0.890  0.020  1.040
 U5V  N23  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
 U5V  H9   C24  H8   106.17  3.000
 U5V  H9   C24  N23  113.82  3.000
 U5V  H8   C24  N23  108.17  3.000
 U5V  H9   C24  C25  108.11  3.000
 U5V  H8   C24  C25  110.01  3.000
 U5V  N23  C24  C25  110.45  3.000
 U5V  F27  C26  C25  118.72  3.000
 U5V  F27  C26  C28  118.15  3.000
 U5V  C25  C26  C28  123.12  3.000
 U5V  H10  C28  C29  121.15  3.000
 U5V  H10  C28  C26  120.08  3.000
 U5V  C29  C28  C26  118.77  3.000
 U5V  C31  C25  C26  116.72  3.000
 U5V  C26  C25  C24  121.87  3.000
 U5V  C31  C25  C24  121.37  3.000
 U5V  H20  C29  C30  120.47  3.000
 U5V  H20  C29  C28  119.56  3.000
 U5V  C30  C29  C28  119.98  3.000
 U5V  H21  C30  C31  120.01  3.000
 U5V  H21  C30  C29  120.27  3.000
 U5V  C31  C30  C29  119.73  3.000
 U5V  H22  C31  C30  119.68  3.000
 U5V  H22  C31  C25  118.63  3.000
 U5V  C30  C31  C25  121.69  3.000
 U5V  H2   N23  H39  105.90  3.000
 U5V  H2   N23  C24  109.24  3.000
 U5V  H39  N23  C24  109.16  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
 U5V  CONST_01  C30  C31  C25  C26    0.00   0.0  0
 U5V  CONST_02  C30  C29  C28  C26    0.00   0.0  0
 U5V  CONST_03  C31  C30  C29  C28    0.00   0.0  0
 U5V  CONST_04  C31  C25  C26  C28    0.00   0.0  0
 U5V  CONST_05  C29  C30  C31  C25    0.00   0.0  0
 U5V  CONST_06  C29  C28  C26  C25    0.00   0.0  0
 U5V  CONST_07  C30  C31  C25  C24  180.00   0.0  0
 U5V  CONST_08  C28  C26  C25  C24  180.00   0.0  0
 U5V  CONST_09  F27  C26  C28  C29  180.00   0.0  0
 U5V  CONST_10  F27  C26  C25  C31  180.00   0.0  0
 U5V  CONST_11  H22  C31  C25  C26  180.00   0.0  0
 U5V  CONST_12  H20  C29  C28  C26  180.00   0.0  0
 U5V  CONST_13  H21  C30  C29  C28  180.00   0.0  0
 U5V  CONST_14  H10  C28  C26  C25  180.00   0.0  0
 U5V  Var_01    N23  C24  C25  C26  -71.91  30.0  2
 U5V  Var_02    H39  N23  C24  C25  175.66  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
 U5V  plan-1  C24  0.020
 U5V  plan-1  C26  0.020
 U5V  plan-1  C28  0.020
 U5V  plan-1  C25  0.020
 U5V  plan-1  C29  0.020
 U5V  plan-1  C30  0.020
 U5V  plan-1  C31  0.020
 U5V  plan-1  H10  0.020
 U5V  plan-1  H20  0.020
 U5V  plan-1  H21  0.020
 U5V  plan-1  H22  0.020
 U5V  plan-1  F27  0.020

