# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 01:03:35 2021
#   Inital geometry file: a 83 line input string
#   Ligand name: 2-fluoro-N-[2-(pyridin-4-yl)ethyl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccccc1C(=O)NCCc2ccncc2
#
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
 U0V  U0V  2-fluoro-N-[2-(pyridin-4-yl)ethyl]benzamide  ligand  31  18  .  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_U0V
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
 U0V  C13   C  CR6   0   0.207   4.6417   1.0654  19.9299
 U0V  C15   C  CR16  0  -0.059   6.1936  -0.6408  19.2773
 U0V  C17   C  CR16  0  -0.059   6.3195   1.3743  18.2459
 U0V  C02   C  CR6   0   0.543   1.3893   3.9539  25.1269
 U0V  C03   C  CR16  0  -0.399   0.3837   4.5211  25.8863
 U0V  C04   C  CR16  0  -0.236  -0.7774   3.7974  26.1071
 U0V  C05   C  CR16  0  -0.256  -0.9128   2.5182  25.5817
 U0V  C06   C  CR16  0  -0.256   0.1171   1.9669  24.8392
 U0V  C07   C  CR6   0  -0.241   1.2873   2.6818  24.5802
 U0V  C08   C  C     0   0.536   2.3639   1.9991  23.7928
 U0V  C11   C  CH2   0  -0.287   4.0850   2.2169  22.0697
 U0V  C12   C  CH2   0  -0.522   3.5277   1.5763  20.7927
 U0V  C14   C  CR16  0  -0.373   5.1320  -0.2291  20.0682
 U0V  C18   C  CR16  0  -0.372   5.2642   1.8798  18.9890
 U0V  N10   N  NH1   0  -0.630   3.0516   2.7545  22.9237
 U0V  N16   N  N     0  -0.412   6.7860   0.1374  18.3784
 U0V  O09   O  O     0  -0.482   2.5653   0.8022  23.9408
 U0V  H151  H  HCR6  0   0.262   6.5790  -1.6501  19.3736
 U0V  H171  H  HCR6  0   0.262   6.8079   1.9997  17.5065
 U0V  H031  H  HCR6  0   0.286   0.5156   5.5117  26.3012
 U0V  H041  H  HCR6  0   0.276  -1.5731   4.2341  26.6954
 U0V  H051  H  HCR6  0   0.268  -1.8161   1.9497  25.7563
 U0V  H061  H  HCR6  0   0.274   0.0136   0.9664  24.4408
 U0V  H112  H  HCH2  0   0.266   4.7571   3.0354  21.8115
 U0V  H111  H  HCH2  0   0.255   4.6691   1.4866  22.6297
 U0V  H121  H  HCH2  0   0.262   2.8595   0.7572  21.0627
 U0V  H122  H  HCH2  0   0.258   2.9379   2.3158  20.2468
 U0V  H141  H  HCR6  0   0.264   4.6920  -0.9166  20.7797
 U0V  H181  H  HCR6  0   0.264   4.9311   2.8974  18.8274
 U0V  H101  H  HNH1  0   0.407   2.7616   3.7027  22.7524
 U0V  F01   F  F     0  -0.306   2.5114   4.6678  24.9430

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
 U0V  C02  F01   single    1.343  0.020  1.343
 U0V  C03  C02   aromatic  1.382  0.020  1.382
 U0V  C04  C03   aromatic  1.386  0.020  1.386
 U0V  C05  C04   aromatic  1.389  0.020  1.389
 U0V  C06  C05   aromatic  1.384  0.020  1.384
 U0V  C07  C06   aromatic  1.396  0.020  1.396
 U0V  C08  C07   single    1.498  0.020  1.498
 U0V  O09  C08   double    1.223  0.020  1.223
 U0V  N10  C08   single    1.341  0.020  1.341
 U0V  C11  N10   single    1.444  0.020  1.444
 U0V  C12  C11   single    1.533  0.020  1.533
 U0V  C13  C12   single    1.499  0.020  1.499
 U0V  C14  C13   aromatic  1.391  0.020  1.391
 U0V  C15  C14   aromatic  1.386  0.020  1.386
 U0V  N16  C15   aromatic  1.328  0.020  1.328
 U0V  C17  N16   aromatic  1.329  0.020  1.329
 U0V  C18  C17   aromatic  1.386  0.020  1.386
 U0V  C02  C07   aromatic  1.388  0.020  1.388
 U0V  C13  C18   aromatic  1.391  0.020  1.391
 U0V  C15  H151  single    0.930  0.020  1.080
 U0V  C17  H171  single    0.930  0.020  1.080
 U0V  C03  H031  single    0.930  0.020  1.080
 U0V  C04  H041  single    0.930  0.020  1.080
 U0V  C05  H051  single    0.930  0.020  1.080
 U0V  C06  H061  single    0.930  0.020  1.080
 U0V  C11  H112  single    0.970  0.020  1.090
 U0V  C11  H111  single    0.970  0.020  1.090
 U0V  C12  H121  single    0.970  0.020  1.090
 U0V  C12  H122  single    0.970  0.020  1.090
 U0V  C14  H141  single    0.930  0.020  1.080
 U0V  C18  H181  single    0.930  0.020  1.080
 U0V  N10  H101  single    0.860  0.020  1.020

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
 U0V  C18   C13  C14   117.01  3.000
 U0V  C18   C13  C12   121.49  3.000
 U0V  C14   C13  C12   121.46  3.000
 U0V  H151  C15  N16   116.54  3.000
 U0V  H151  C15  C14   119.85  3.000
 U0V  N16   C15  C14   123.61  3.000
 U0V  H171  C17  N16   116.53  3.000
 U0V  H171  C17  C18   119.87  3.000
 U0V  N16   C17  C18   123.60  3.000
 U0V  F01   C02  C07   119.65  3.000
 U0V  C07   C02  C03   122.61  3.000
 U0V  F01   C02  C03   117.72  3.000
 U0V  H031  C03  C04   121.27  3.000
 U0V  H031  C03  C02   119.85  3.000
 U0V  C04   C03  C02   118.87  3.000
 U0V  H041  C04  C05   120.38  3.000
 U0V  H041  C04  C03   119.48  3.000
 U0V  C05   C04  C03   120.14  3.000
 U0V  H051  C05  C06   119.91  3.000
 U0V  H051  C05  C04   120.28  3.000
 U0V  C06   C05  C04   119.80  3.000
 U0V  H061  C06  C07   119.05  3.000
 U0V  H061  C06  C05   119.65  3.000
 U0V  C07   C06  C05   121.29  3.000
 U0V  C08   C07  C06   117.82  3.000
 U0V  C08   C07  C02   124.86  3.000
 U0V  C06   C07  C02   117.25  3.000
 U0V  O09   C08  N10   123.04  3.000
 U0V  N10   C08  C07   116.89  3.000
 U0V  O09   C08  C07   120.05  3.000
 U0V  H111  C11  H112  107.12  3.000
 U0V  H111  C11  N10   109.21  3.000
 U0V  H112  C11  N10   107.56  3.000
 U0V  H111  C11  C12   110.04  3.000
 U0V  H112  C11  C12   109.90  3.000
 U0V  N10   C11  C12   112.82  3.000
 U0V  H122  C12  H121  107.53  3.000
 U0V  H122  C12  C11   109.25  3.000
 U0V  H121  C12  C11   109.28  3.000
 U0V  H122  C12  C13   110.14  3.000
 U0V  H121  C12  C13   109.99  3.000
 U0V  C11   C12  C13   110.59  3.000
 U0V  H141  C14  C15   119.83  3.000
 U0V  H141  C14  C13   120.86  3.000
 U0V  C15   C14  C13   119.31  3.000
 U0V  H181  C18  C17   119.80  3.000
 U0V  H181  C18  C13   120.88  3.000
 U0V  C17   C18  C13   119.32  3.000
 U0V  H101  N10  C11   117.15  3.000
 U0V  H101  N10  C08   119.56  3.000
 U0V  C11   N10  C08   122.71  3.000
 U0V  C17   N16  C15   117.15  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
 U0V  CONST_01  N16   C15  C14  C13    0.00   0.0  0
 U0V  CONST_02  N16   C17  C18  C13    0.00   0.0  0
 U0V  CONST_03  C18   C13  C14  C15    0.00   0.0  0
 U0V  CONST_04  C18   C17  N16  C15    0.00   0.0  0
 U0V  CONST_05  C14   C15  N16  C17    0.00   0.0  0
 U0V  CONST_06  C14   C13  C18  C17    0.00   0.0  0
 U0V  CONST_07  C05   C04  C03  C02    0.00   0.0  0
 U0V  CONST_08  C05   C06  C07  C02    0.00   0.0  0
 U0V  CONST_09  C06   C07  C02  C03    0.00   0.0  0
 U0V  CONST_10  C06   C05  C04  C03    0.00   0.0  0
 U0V  CONST_11  C07   C02  C03  C04    0.00   0.0  0
 U0V  CONST_12  C07   C06  C05  C04    0.00   0.0  0
 U0V  CONST_13  C12   C13  C14  C15  180.00   0.0  0
 U0V  CONST_14  C12   C13  C18  C17  180.00   0.0  0
 U0V  CONST_15  C08   C07  C02  C03  180.00   0.0  0
 U0V  CONST_16  F01   C02  C03  C04  180.00   0.0  0
 U0V  CONST_17  C08   C07  C06  C05  180.00   0.0  0
 U0V  CONST_18  F01   C02  C07  C06  180.00   0.0  0
 U0V  CONST_19  H151  C15  C14  C13  180.00   0.0  0
 U0V  CONST_20  H171  C17  C18  C13  180.00   0.0  0
 U0V  CONST_21  H041  C04  C03  C02  180.00   0.0  0
 U0V  CONST_22  H061  C06  C07  C02  180.00   0.0  0
 U0V  CONST_23  H051  C05  C04  C03  180.00   0.0  0
 U0V  CONST_24  H031  C03  C04  C05  180.00   0.0  0
 U0V  CONST_25  H181  C18  C13  C14  180.00   0.0  0
 U0V  CONST_26  H141  C14  C13  C18  180.00   0.0  0
 U0V  CONST_27  C11   N10  C08  C07  180.00   0.0  0
 U0V  CONST_28  H101  N10  C08  C07    0.00   0.0  0
 U0V  CONST_29  O09   C08  N10  C11    0.00   0.0  0
 U0V  Var_01    O09   C08  C07  C02  140.87  30.0  2
 U0V  Var_02    C14   C13  C12  C11   89.59  30.0  3
 U0V  Var_03    N10   C11  C12  C13  178.65  30.0  3
 U0V  Var_04    C12   C11  N10  C08   83.22  30.0  1

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
 U0V  plan-1  C02   0.020
 U0V  plan-1  C03   0.020
 U0V  plan-1  C04   0.020
 U0V  plan-1  C05   0.020
 U0V  plan-1  C06   0.020
 U0V  plan-1  C07   0.020
 U0V  plan-1  C08   0.020
 U0V  plan-1  H031  0.020
 U0V  plan-1  H041  0.020
 U0V  plan-1  H051  0.020
 U0V  plan-1  H061  0.020
 U0V  plan-1  F01   0.020
 U0V  plan-2  C13   0.020
 U0V  plan-2  C15   0.020
 U0V  plan-2  C17   0.020
 U0V  plan-2  C12   0.020
 U0V  plan-2  C14   0.020
 U0V  plan-2  C18   0.020
 U0V  plan-2  N16   0.020
 U0V  plan-2  H151  0.020
 U0V  plan-2  H171  0.020
 U0V  plan-2  H141  0.020
 U0V  plan-2  H181  0.020
 U0V  plan-3  C07   0.020
 U0V  plan-3  C08   0.020
 U0V  plan-3  C11   0.020
 U0V  plan-3  N10   0.020
 U0V  plan-3  O09   0.020
 U0V  plan-3  H101  0.020

