# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 25 03:22:57 2022
#   Inital geometry file: a 53 line input string
#   Ligand name: 2,5-dimethylaniline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(C)c(N)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
 XYD  XYD  '2,5-dimethylaniline      '  ligand  20  9  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_XYD
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
 XYD  C1   C  CR6   0   0.267  -0.7625  -0.0653  -0.6971
 XYD  C2   C  CR6   0   0.037   0.5777  -0.0106  -1.1243
 XYD  C3   C  CR16  0  -0.292   1.5720   0.0518  -0.1586
 XYD  C4   C  CR16  0  -0.328   1.2838   0.0571   1.2013
 XYD  C5   C  CR6   0   0.088  -0.0382   0.0031   1.6288
 XYD  C6   C  CR16  0  -0.365  -1.0454  -0.0565   0.6708
 XYD  N    N  NH2   0  -0.859  -1.7839  -0.1875  -1.6223
 XYD  C8   C  CH3   0  -0.726  -0.3836   0.0410   3.0904
 XYD  C9   C  CH3   0  -0.744   0.9098  -0.0325  -2.5874
 XYD  H3   H  HCR6  0   0.238   2.6068   0.0930  -0.4801
 XYD  H4   H  HCR6  0   0.234   2.0890   0.1015   1.9245
 XYD  H6   H  HCR6  0   0.241  -2.0821  -0.1000   0.9913
 XYD  H1N  H  HNH2  0   0.376  -2.7021   0.0387  -1.2737
 XYD  H2N  H  HNH2  0   0.379  -1.6229   0.2481  -2.5168
 XYD  H81  H  HCH3  0   0.244  -0.7280   1.0340   3.3865
 XYD  H82  H  HCH3  0   0.240  -1.1815  -0.6608   3.3356
 XYD  H83  H  HCH3  0   0.240   0.4791  -0.2010   3.7103
 XYD  H91  H  HCH3  0   0.241   0.5174  -0.9260  -3.0796
 XYD  H92  H  HCH3  0   0.238   0.4932   0.8287  -3.1184
 XYD  H93  H  HCH3  0   0.251   1.9875  -0.0153  -2.7432

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
 XYD  C1  C2   aromatic  1.408  0.020  1.408
 XYD  C1  C6   aromatic  1.397  0.020  1.397
 XYD  C1  N    single    1.384  0.020  1.384
 XYD  C2  C3   aromatic  1.388  0.020  1.388
 XYD  C2  C9   single    1.500  0.020  1.500
 XYD  C3  C4   aromatic  1.390  0.020  1.390
 XYD  C3  H3   single    0.930  0.020  1.080
 XYD  C4  C5   aromatic  1.391  0.020  1.391
 XYD  C4  H4   single    0.930  0.020  1.080
 XYD  C5  C6   aromatic  1.391  0.020  1.391
 XYD  C5  C8   single    1.502  0.020  1.502
 XYD  C6  H6   single    0.930  0.020  1.080
 XYD  N   H1N  single    0.890  0.020  1.040
 XYD  N   H2N  single    0.890  0.020  1.040
 XYD  C8  H81  single    0.970  0.020  1.090
 XYD  C8  H82  single    0.970  0.020  1.090
 XYD  C8  H83  single    0.970  0.020  1.090
 XYD  C9  H91  single    0.970  0.020  1.090
 XYD  C9  H92  single    0.970  0.020  1.090
 XYD  C9  H93  single    0.970  0.020  1.090

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
 XYD  N    C1  C6   120.39  3.000
 XYD  N    C1  C2   120.22  3.000
 XYD  C6   C1  C2   119.33  3.000
 XYD  C9   C2  C3   121.38  3.000
 XYD  C9   C2  C1   120.40  3.000
 XYD  C3   C2  C1   118.22  3.000
 XYD  H3   C3  C4   119.19  3.000
 XYD  H3   C3  C2   118.64  3.000
 XYD  C4   C3  C2   122.17  3.000
 XYD  H4   C4  C5   120.20  3.000
 XYD  H4   C4  C3   119.95  3.000
 XYD  C5   C4  C3   119.85  3.000
 XYD  C8   C5  C6   120.30  3.000
 XYD  C8   C5  C4   121.12  3.000
 XYD  C6   C5  C4   118.57  3.000
 XYD  H6   C6  C5   119.31  3.000
 XYD  H6   C6  C1   118.82  3.000
 XYD  C5   C6  C1   121.87  3.000
 XYD  H2N  N   H1N  110.83  3.000
 XYD  H2N  N   C1   115.94  3.000
 XYD  H1N  N   C1   114.93  3.000
 XYD  H83  C8  H82  107.96  3.000
 XYD  H83  C8  H81  107.30  3.000
 XYD  H82  C8  H81  107.07  3.000
 XYD  H83  C8  C5   111.46  3.000
 XYD  H82  C8  C5   111.76  3.000
 XYD  H81  C8  C5   111.06  3.000
 XYD  H93  C9  H92  107.15  3.000
 XYD  H93  C9  H91  107.68  3.000
 XYD  H92  C9  H91  106.75  3.000
 XYD  H93  C9  C2   111.00  3.000
 XYD  H92  C9  C2   112.17  3.000
 XYD  H91  C9  C2   111.81  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
 XYD  CONST_01  C4   C3  C2  C1    0.00   0.0  0
 XYD  CONST_02  C4   C5  C6  C1    0.00   0.0  0
 XYD  CONST_03  C5   C6  C1  C2    0.00   0.0  0
 XYD  CONST_04  C5   C4  C3  C2    0.00   0.0  0
 XYD  CONST_05  C6   C1  C2  C3    0.00   0.0  0
 XYD  CONST_06  C6   C5  C4  C3    0.00   0.0  0
 XYD  CONST_07  C8   C5  C6  C1  180.00   0.0  0
 XYD  CONST_08  N    C1  C2  C3  180.00   0.0  0
 XYD  CONST_09  C8   C5  C4  C3  180.00   0.0  0
 XYD  CONST_10  C9   C2  C3  C4  180.00   0.0  0
 XYD  CONST_11  N    C1  C6  C5  180.00   0.0  0
 XYD  CONST_12  C9   C2  C1  C6  180.00   0.0  0
 XYD  CONST_13  H3   C3  C2  C1  180.00   0.0  0
 XYD  CONST_14  H6   C6  C1  C2  180.00   0.0  0
 XYD  CONST_15  H4   C4  C3  C2  180.00   0.0  0
 XYD  Var_01    H91  C9  C2  C1  -57.95  30.0  2
 XYD  Var_02    H81  C8  C5  C4  101.71  30.0  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
 XYD  plan-1  C1   0.020
 XYD  plan-1  C2   0.020
 XYD  plan-1  C3   0.020
 XYD  plan-1  C4   0.020
 XYD  plan-1  C5   0.020
 XYD  plan-1  C6   0.020
 XYD  plan-1  N    0.020
 XYD  plan-1  C8   0.020
 XYD  plan-1  C9   0.020
 XYD  plan-1  H3   0.020
 XYD  plan-1  H4   0.020
 XYD  plan-1  H6   0.020
 XYD  plan-2  C1   0.020
 XYD  plan-2  N    0.020
 XYD  plan-2  H1N  0.020
 XYD  plan-2  H2N  0.020

