# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 08:31:32 2020
#   Inital geometry file: a 82 line input string
#   Ligand name: 2-methyl-1,2-dipyridin-3-ylpropan-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(c1cccnc1)C(=O)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
 MYT  MYT  2-methyl-1,2-dipyridin-3-ylpropan-1-one  ligand  31  17  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MYT
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
 MYT  N1    N  N     0  -0.403  -1.7653  -1.1387   2.1346
 MYT  C2    C  CR16  0  -0.061  -0.7804  -0.8728   1.2883
 MYT  C3    C  CR6   0  -0.110   0.2868  -0.0238   1.5803
 MYT  C4    C  CR16  0  -0.145   0.2955   0.5736   2.8418
 MYT  C5    C  CR16  0  -0.313  -0.7299   0.3063   3.7280
 MYT  C6    C  CR16  0  -0.051  -1.7385  -0.5582   3.3279
 MYT  C7    C  C     0   0.419   1.4135   0.2873   0.6447
 MYT  O8    O  O     0  -0.375   2.3075   1.0051   1.0331
 MYT  C9    C  CH3   0  -0.680   1.7557  -1.8191  -0.6141
 MYT  C10   C  CT    0  -0.297   1.4673  -0.3153  -0.7661
 MYT  C11   C  CH3   0  -0.622   2.6291   0.3122  -1.5483
 MYT  C12   C  CR6   0   0.029   0.1859  -0.0218  -1.5264
 MYT  C13   C  CR16  0  -0.083  -0.3809   1.2507  -1.4649
 MYT  N14   N  N     0  -0.398  -1.4704   1.6170  -2.1234
 MYT  C15   C  CR16  0  -0.076  -2.0583   0.7161  -2.9025
 MYT  C16   C  CR16  0  -0.311  -1.5774  -0.5741  -3.0530
 MYT  C17   C  CR16  0  -0.190  -0.4391  -0.9465  -2.3541
 MYT  H2    H  HCR6  0   0.262  -0.8559  -1.3679   0.3299
 MYT  H4    H  HCR6  0   0.280   1.0982   1.2415   3.1232
 MYT  H5    H  HCR6  0   0.279  -0.7521   0.7556   4.7109
 MYT  H6    H  HCR6  0   0.277  -2.5571  -0.7917   3.9993
 MYT  H91   H  HCH3  0   0.250   0.9215  -2.3880  -0.2066
 MYT  H92   H  HCH3  0   0.258   2.0131  -2.2513  -1.5812
 MYT  H93   H  HCH3  0   0.263   2.6129  -1.9706   0.0424
 MYT  H111  H  HCH3  0   0.241   2.5403   1.3961  -1.6180
 MYT  H112  H  HCH3  0   0.241   3.5901   0.0733  -1.0931
 MYT  H113  H  HCH3  0   0.240   2.6305  -0.0875  -2.5626
 MYT  H13   H  HCR6  0   0.259   0.0747   2.0202  -0.8469
 MYT  H15   H  HCR6  0   0.266  -2.9495   1.0361  -3.4305
 MYT  H16   H  HCR6  0   0.274  -2.0847  -1.2734  -3.7031
 MYT  H17   H  HCR6  0   0.276  -0.0573  -1.9540  -2.4562

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
 MYT  N1   C2    aromatic  1.326  0.020  1.326
 MYT  N1   C6    aromatic  1.327  0.020  1.327
 MYT  C2   C3    aromatic  1.395  0.020  1.395
 MYT  C2   H2    single    0.930  0.020  1.080
 MYT  C3   C4    aromatic  1.396  0.020  1.396
 MYT  C3   C7    single    1.497  0.020  1.497
 MYT  C4   C5    aromatic  1.381  0.020  1.381
 MYT  C4   H4    single    0.930  0.020  1.080
 MYT  C5   C6    aromatic  1.387  0.020  1.387
 MYT  C5   H5    single    0.930  0.020  1.080
 MYT  C6   H6    single    0.930  0.020  1.080
 MYT  C7   O8    double    1.211  0.020  1.211
 MYT  C7   C10   single    1.535  0.020  1.535
 MYT  C9   C10   single    1.539  0.020  1.539
 MYT  C9   H91   single    0.970  0.020  1.090
 MYT  C9   H92   single    0.970  0.020  1.090
 MYT  C9   H93   single    0.970  0.020  1.090
 MYT  C10  C11   single    1.535  0.020  1.535
 MYT  C10  C12   single    1.519  0.020  1.519
 MYT  C11  H111  single    0.970  0.020  1.090
 MYT  C11  H112  single    0.970  0.020  1.090
 MYT  C11  H113  single    0.970  0.020  1.090
 MYT  C12  C13   aromatic  1.394  0.020  1.394
 MYT  C12  C17   aromatic  1.390  0.020  1.390
 MYT  C13  N14   aromatic  1.325  0.020  1.325
 MYT  C13  H13   single    0.930  0.020  1.080
 MYT  N14  C15   aromatic  1.328  0.020  1.328
 MYT  C15  C16   aromatic  1.385  0.020  1.385
 MYT  C15  H15   single    0.930  0.020  1.080
 MYT  C16  C17   aromatic  1.387  0.020  1.387
 MYT  C16  H16   single    0.930  0.020  1.080
 MYT  C17  H17   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
 MYT  C6    N1   C2    118.11  3.000
 MYT  H2    C2   C3    121.18  3.000
 MYT  H2    C2   N1    114.96  3.000
 MYT  C3    C2   N1    123.86  3.000
 MYT  C7    C3   C4    118.11  3.000
 MYT  C7    C3   C2    124.86  3.000
 MYT  C4    C3   C2    117.03  3.000
 MYT  H4    C4   C5    120.23  3.000
 MYT  H4    C4   C3    120.27  3.000
 MYT  C5    C4   C3    119.49  3.000
 MYT  H5    C5   C6    120.42  3.000
 MYT  H5    C5   C4    121.21  3.000
 MYT  C6    C5   C4    118.37  3.000
 MYT  H6    C6   C5    120.30  3.000
 MYT  H6    C6   N1    116.57  3.000
 MYT  C5    C6   N1    123.13  3.000
 MYT  C10   C7   O8    120.12  3.000
 MYT  C10   C7   C3    121.27  3.000
 MYT  O8    C7   C3    118.59  3.000
 MYT  H93   C9   H92   107.07  3.000
 MYT  H93   C9   H91   107.72  3.000
 MYT  H92   C9   H91   107.80  3.000
 MYT  H93   C9   C10   110.04  3.000
 MYT  H92   C9   C10   110.13  3.000
 MYT  H91   C9   C10   113.83  3.000
 MYT  C12   C10  C11   107.73  3.000
 MYT  C12   C10  C9    113.36  3.000
 MYT  C11   C10  C9    107.94  3.000
 MYT  C12   C10  C7    110.77  3.000
 MYT  C11   C10  C7    109.54  3.000
 MYT  C9    C10  C7    107.43  3.000
 MYT  H113  C11  H112  107.88  3.000
 MYT  H113  C11  H111  107.77  3.000
 MYT  H112  C11  H111  108.46  3.000
 MYT  H113  C11  C10   108.98  3.000
 MYT  H112  C11  C10   111.41  3.000
 MYT  H111  C11  C10   112.19  3.000
 MYT  C17   C12  C13   116.79  3.000
 MYT  C17   C12  C10   123.31  3.000
 MYT  C13   C12  C10   119.82  3.000
 MYT  H13   C13  N14   115.57  3.000
 MYT  H13   C13  C12   120.05  3.000
 MYT  N14   C13  C12   124.38  3.000
 MYT  C15   N14  C13   117.91  3.000
 MYT  H15   C15  C16   120.49  3.000
 MYT  H15   C15  N14   116.70  3.000
 MYT  C16   C15  N14   122.81  3.000
 MYT  H16   C16  C17   120.97  3.000
 MYT  H16   C16  C15   120.32  3.000
 MYT  C17   C16  C15   118.71  3.000
 MYT  H17   C17  C16   119.48  3.000
 MYT  H17   C17  C12   121.13  3.000
 MYT  C16   C17  C12   119.39  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
 MYT  CONST_01  C4    C3   C2   N1      0.00   0.0  0
 MYT  CONST_02  C4    C5   C6   N1      0.00   0.0  0
 MYT  CONST_03  C5    C6   N1   C2      0.00   0.0  0
 MYT  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 MYT  CONST_05  C6    N1   C2   C3      0.00   0.0  0
 MYT  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 MYT  CONST_07  C15   N14  C13  C12     0.00   0.0  0
 MYT  CONST_08  C15   C16  C17  C12     0.00   0.0  0
 MYT  CONST_09  C16   C17  C12  C13     0.00   0.0  0
 MYT  CONST_10  C16   C15  N14  C13     0.00   0.0  0
 MYT  CONST_11  C17   C12  C13  N14     0.00   0.0  0
 MYT  CONST_12  C17   C16  C15  N14     0.00   0.0  0
 MYT  CONST_13  C7    C3   C2   N1    180.00   0.0  0
 MYT  CONST_14  C7    C3   C4   C5    180.00   0.0  0
 MYT  CONST_15  N14   C13  C12  C10   180.00   0.0  0
 MYT  CONST_16  C16   C17  C12  C10   180.00   0.0  0
 MYT  CONST_17  H5    C5   C6   N1    180.00   0.0  0
 MYT  CONST_18  H6    C6   N1   C2    180.00   0.0  0
 MYT  CONST_19  H4    C4   C3   C2    180.00   0.0  0
 MYT  CONST_20  H2    C2   C3   C4    180.00   0.0  0
 MYT  CONST_21  H16   C16  C17  C12   180.00   0.0  0
 MYT  CONST_22  H17   C17  C12  C13   180.00   0.0  0
 MYT  CONST_23  H15   C15  N14  C13   180.00   0.0  0
 MYT  CONST_24  H13   C13  N14  C15   180.00   0.0  0
 MYT  Var_01    O8    C7   C3   C2   -177.45  30.0  2
 MYT  Var_02    C12   C10  C7   C3     54.32  30.0  3
 MYT  Var_03    C13   C12  C10  C7     43.40  30.0  2
 MYT  Var_04    H91   C9   C10  C12   -51.89  30.0  3
 MYT  Var_05    H111  C11  C10  C12    62.45  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
 MYT  plan-1  N1   0.020
 MYT  plan-1  C2   0.020
 MYT  plan-1  C3   0.020
 MYT  plan-1  C4   0.020
 MYT  plan-1  C5   0.020
 MYT  plan-1  C6   0.020
 MYT  plan-1  C7   0.020
 MYT  plan-1  H2   0.020
 MYT  plan-1  H4   0.020
 MYT  plan-1  H5   0.020
 MYT  plan-1  H6   0.020
 MYT  plan-2  C10  0.020
 MYT  plan-2  C12  0.020
 MYT  plan-2  C13  0.020
 MYT  plan-2  N14  0.020
 MYT  plan-2  C15  0.020
 MYT  plan-2  C16  0.020
 MYT  plan-2  C17  0.020
 MYT  plan-2  H13  0.020
 MYT  plan-2  H15  0.020
 MYT  plan-2  H16  0.020
 MYT  plan-2  H17  0.020
 MYT  plan-3  C3   0.020
 MYT  plan-3  C7   0.020
 MYT  plan-3  O8   0.020
 MYT  plan-3  C10  0.020

