# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 16:22:13 2020
#   Inital geometry file: a 64 line input string
#   Ligand name: 3-(pyridin-3-yl)aniline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1cccc(c1)c2cccnc2
#
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
 N6Y  N6Y  '3-(pyridin-3-yl)aniline  '  ligand  23  13  .  2021-08-15  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_N6Y
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
 N6Y  C     C  CR16  0  -0.315  -3.3178   0.8404  -0.3931
 N6Y  N     N  N     0  -0.398  -2.9446  -1.2942   0.6023
 N6Y  C1    C  CR16  0  -0.073  -3.7653  -0.3652   0.1257
 N6Y  N1    N  NH2   0  -0.863   3.4584  -1.6201  -0.5619
 N6Y  C2    C  CR16  0  -0.102  -1.6420  -1.0507   0.5716
 N6Y  C3    C  CR6   0  -0.011  -1.0755   0.1202   0.0653
 N6Y  C4    C  CR16  0  -0.196  -1.9551   1.0836  -0.4243
 N6Y  C5    C  CR6   0   0.097   0.3853   0.3244   0.0603
 N6Y  C6    C  CR16  0  -0.391   1.2387  -0.7401  -0.2171
 N6Y  C7    C  CR6   0   0.330   2.6280  -0.5750  -0.2240
 N6Y  C8    C  CR16  0  -0.335   3.1490   0.6940   0.0580
 N6Y  C9    C  CR16  0  -0.234   2.2985   1.7519   0.3312
 N6Y  C10   C  CR16  0  -0.347   0.9213   1.5835   0.3346
 N6Y  H     H  HCR6  0   0.272  -4.0228   1.5682  -0.7710
 N6Y  H1    H  HCR6  0   0.265  -4.8255  -0.5891   0.1586
 N6Y  HN1   H  HNH2  0   0.380   3.0901  -2.5453  -0.4106
 N6Y  HN1A  H  HNH2  0   0.380   4.4133  -1.5404  -0.2518
 N6Y  H2    H  HCR6  0   0.259  -1.0024  -1.8220   0.9886
 N6Y  H4    H  HCR6  0   0.270  -1.5786   2.0088  -0.8420
 N6Y  H6    H  HCR6  0   0.254   0.8252  -1.7130  -0.4587
 N6Y  H8    H  HCR6  0   0.257   4.2221   0.8448   0.0600
 N6Y  H9    H  HCR6  0   0.254   2.7188   2.7241   0.5558
 N6Y  H10   H  HCR6  0   0.247   0.2736   2.4173   0.5724

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
 N6Y  C    C1    aromatic  1.387  0.020  1.387
 N6Y  C    C4    aromatic  1.385  0.020  1.385
 N6Y  N    C1    aromatic  1.328  0.020  1.328
 N6Y  N    C2    aromatic  1.325  0.020  1.325
 N6Y  N1   C7    single    1.377  0.020  1.377
 N6Y  C2   C3    aromatic  1.396  0.020  1.396
 N6Y  C3   C4    aromatic  1.393  0.020  1.393
 N6Y  C3   C5    single    1.475  0.020  1.475
 N6Y  C5   C6    aromatic  1.392  0.020  1.392
 N6Y  C5   C10   aromatic  1.396  0.020  1.396
 N6Y  C6   C7    aromatic  1.399  0.020  1.399
 N6Y  C7   C8    aromatic  1.400  0.020  1.400
 N6Y  C8   C9    aromatic  1.385  0.020  1.385
 N6Y  C9   C10   aromatic  1.387  0.020  1.387
 N6Y  C    H     single    0.930  0.020  1.080
 N6Y  C1   H1    single    0.930  0.020  1.080
 N6Y  N1   HN1   single    0.890  0.020  1.040
 N6Y  N1   HN1A  single    0.890  0.020  1.040
 N6Y  C2   H2    single    0.930  0.020  1.080
 N6Y  C4   H4    single    0.930  0.020  1.080
 N6Y  C6   H6    single    0.930  0.020  1.080
 N6Y  C8   H8    single    0.930  0.020  1.080
 N6Y  C9   H9    single    0.930  0.020  1.080
 N6Y  C10  H10   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
 N6Y  H     C    C4   121.03  3.000
 N6Y  H     C    C1   120.37  3.000
 N6Y  C4    C    C1   118.60  3.000
 N6Y  C2    N    C1   118.06  3.000
 N6Y  H1    C1   N    116.68  3.000
 N6Y  H1    C1   C    120.43  3.000
 N6Y  N     C1   C    122.89  3.000
 N6Y  HN1A  N1   HN1  111.91  3.000
 N6Y  HN1A  N1   C7   115.86  3.000
 N6Y  HN1   N1   C7   116.09  3.000
 N6Y  H2    C2   C3   119.76  3.000
 N6Y  H2    C2   N    116.08  3.000
 N6Y  C3    C2   N    124.15  3.000
 N6Y  C5    C3   C4   121.89  3.000
 N6Y  C5    C3   C2   121.29  3.000
 N6Y  C4    C3   C2   116.82  3.000
 N6Y  H4    C4   C3   120.45  3.000
 N6Y  H4    C4   C    120.07  3.000
 N6Y  C3    C4   C    119.47  3.000
 N6Y  C10   C5   C6   119.57  3.000
 N6Y  C10   C5   C3   120.31  3.000
 N6Y  C6    C5   C3   120.12  3.000
 N6Y  H6    C6   C7   118.91  3.000
 N6Y  H6    C6   C5   119.78  3.000
 N6Y  C7    C6   C5   121.29  3.000
 N6Y  C8    C7   C6   118.38  3.000
 N6Y  C8    C7   N1   120.85  3.000
 N6Y  C6    C7   N1   120.69  3.000
 N6Y  H8    C8   C9   120.10  3.000
 N6Y  H8    C8   C7   119.66  3.000
 N6Y  C9    C8   C7   120.24  3.000
 N6Y  H9    C9   C10  119.59  3.000
 N6Y  H9    C9   C8   119.24  3.000
 N6Y  C10   C9   C8   121.16  3.000
 N6Y  H10   C10  C9   120.07  3.000
 N6Y  H10   C10  C5   120.56  3.000
 N6Y  C9    C10  C5   119.36  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
 N6Y  CONST_01  C2   N    C1   C     0.00  0.0  0
 N6Y  CONST_02  C2   C3   C4   C     0.00  0.0  0
 N6Y  CONST_03  C5   C3   C4   C   180.00  0.0  0
 N6Y  CONST_04  C4   C    C1   N     0.00  0.0  0
 N6Y  CONST_05  C4   C3   C2   N     0.00  0.0  0
 N6Y  CONST_06  C5   C3   C2   N   180.00  0.0  0
 N6Y  CONST_07  C3   C4   C    C1    0.00  0.0  0
 N6Y  CONST_08  C3   C2   N    C1    0.00  0.0  0
 N6Y  CONST_11  C7   C6   C5   C3  180.00  0.0  0
 N6Y  CONST_12  C9   C10  C5   C3  180.00  0.0  0
 N6Y  CONST_15  C8   C7   C6   C5    0.00  0.0  0
 N6Y  CONST_16  C8   C9   C10  C5    0.00  0.0  0
 N6Y  CONST_17  C9   C10  C5   C6    0.00  0.0  0
 N6Y  CONST_18  C9   C8   C7   C6    0.00  0.0  0
 N6Y  CONST_19  C10  C5   C6   C7    0.00  0.0  0
 N6Y  CONST_20  C10  C9   C8   C7    0.00  0.0  0
 N6Y  CONST_21  C5   C6   C7   N1  180.00  0.0  0
 N6Y  CONST_22  C9   C8   C7   N1  180.00  0.0  0
 N6Y  CONST_23  H    C    C1   N   180.00  0.0  0
 N6Y  CONST_24  H4   C4   C    C1  180.00  0.0  0
 N6Y  CONST_25  H2   C2   N    C1  180.00  0.0  0
 N6Y  CONST_26  H1   C1   N    C2  180.00  0.0  0
 N6Y  CONST_27  H6   C6   C5   C3    0.00  0.0  0
 N6Y  CONST_28  H10  C10  C5   C3    0.00  0.0  0
 N6Y  CONST_29  H9   C9   C10  C5  180.00  0.0  0
 N6Y  CONST_30  H8   C8   C7   C6  180.00  0.0  0

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
 N6Y  plan-1  C     0.020
 N6Y  plan-1  N     0.020
 N6Y  plan-1  C1    0.020
 N6Y  plan-1  C2    0.020
 N6Y  plan-1  C3    0.020
 N6Y  plan-1  C4    0.020
 N6Y  plan-1  C5    0.020
 N6Y  plan-1  H     0.020
 N6Y  plan-1  H1    0.020
 N6Y  plan-1  H2    0.020
 N6Y  plan-1  H4    0.020
 N6Y  plan-2  N1    0.020
 N6Y  plan-2  C3    0.020
 N6Y  plan-2  C5    0.020
 N6Y  plan-2  C6    0.020
 N6Y  plan-2  C7    0.020
 N6Y  plan-2  C8    0.020
 N6Y  plan-2  C9    0.020
 N6Y  plan-2  C10   0.020
 N6Y  plan-2  H6    0.020
 N6Y  plan-2  H8    0.020
 N6Y  plan-2  H9    0.020
 N6Y  plan-2  H10   0.020
 N6Y  plan-3  N1    0.020
 N6Y  plan-3  C7    0.020
 N6Y  plan-3  HN1   0.020
 N6Y  plan-3  HN1A  0.020

