# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 09:04:47 2020
#   Inital geometry file: a 104 line input string
#   Ligand name: 1-[4-[(3-methylphenyl)methyl]-2,3-dihydroquinoxalin-1-yl]ethanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N1CCN(Cc2cccc(C)c2)c3ccccc13
#
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
 D7T  D7T  1-[4-[(3-methylphenyl)methyl]-2,3-dihydroquinoxalin-1-yl]ethanone  ligand  41  21  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_D7T
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
 D7T  N1   N  NR6   0  -0.531  -0.0630  -0.4332  -0.8146
 D7T  C4   C  CH2   0  -0.374   1.0242  -0.2775  -1.7400
 D7T  C5   C  CR6   0   0.099   2.3863  -0.0547  -1.1157
 D7T  C6   C  CR16  0  -0.315   3.4942   0.0762  -1.9483
 D7T  C7   C  CR16  0  -0.229   4.7543   0.2785  -1.4061
 D7T  C8   C  CR16  0  -0.314   4.9213   0.3521  -0.0300
 D7T  C13  C  CR16  0  -0.356  -0.3223   1.9632  -0.5181
 D7T  C15  C  CR16  0  -0.299  -2.2229   2.8277   0.6892
 D7T  C17  C  CR66  0   0.268  -1.9562   0.4487   0.3948
 D7T  O    O  O     0  -0.477  -4.4834  -0.5523  -0.0737
 D7T  C    C  CH3   0  -0.808  -3.8905  -2.7961   0.4646
 D7T  N    N  NR6   0  -0.542  -2.3595  -0.8883   0.6189
 D7T  C16  C  CR16  0  -0.290  -2.6566   1.5284   0.9101
 D7T  C14  C  CR16  0  -0.254  -1.0538   3.0333  -0.0299
 D7T  C12  C  CR66  0   0.376  -0.7598   0.6442  -0.3268
 D7T  C3   C  C     0  -0.267  -0.3575  -1.7855  -0.3879
 D7T  C2   C  C     0  -0.381  -1.2281  -1.7693   0.8497
 D7T  C11  C  CR16  0  -0.351   2.5665   0.0218   0.2601
 D7T  C9   C  CR6   0   0.122   3.8263   0.2256   0.8210
 D7T  H1   H  HCH2  0   0.280   1.0628  -1.1775  -2.3607
 D7T  H2   H  HCH2  0   0.269   0.8079   0.5377  -2.4364
 D7T  H3   H  HCR6  0   0.247   3.3713   0.0204  -3.0242
 D7T  H4   H  HCR6  0   0.252   5.6114   0.3789  -2.0600
 D7T  H5   H  HCR6  0   0.245   5.9103   0.5109   0.3842
 D7T  H6   H  HCH3  0   0.247   4.2655   1.3378   2.6086
 D7T  H7   H  HCH3  0   0.243   3.0858   0.0521   2.8379
 D7T  H8   H  HCH3  0   0.244   4.7969  -0.3332   2.6611
 D7T  H9   H  HCR6  0   0.261   0.6015   2.1617  -1.0445
 D7T  H10  H  HCR6  0   0.246  -2.7853   3.6631   1.0838
 D7T  H11  H  HCH3  0   0.265  -3.2768  -3.3958  -0.2092
 D7T  H12  H  HCH3  0   0.270  -3.6955  -3.1414   1.4803
 D7T  H13  H  HCH3  0   0.274  -4.9347  -2.9854   0.2310
 D7T  H14  H  HCR6  0   0.257  -3.5510   1.3509   1.4907
 D7T  H15  H  HCR6  0   0.251  -0.6899   4.0382  -0.2019
 D7T  H16  H  H     0   0.243  -0.8588  -2.3442  -1.1872
 D7T  H17  H  H     0   0.251   0.5755  -2.3105  -0.1616
 D7T  H18  H  H     0   0.272  -0.6683  -1.3970   1.7106
 D7T  H19  H  H     0   0.291  -1.5480  -2.7772   1.0926
 D7T  H20  H  HCR6  0   0.242   1.7109  -0.0748   0.9191
 D7T  C10  C  CH3   0  -0.724   3.9993   0.3223   2.3096
 D7T  C1   C  C     0   0.498  -3.6163  -1.3203   0.3061

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
 D7T  C10  C9   single    1.502  0.020  1.502
 D7T  C    C1   single    1.509  0.020  1.509
 D7T  C15  C16  aromatic  1.387  0.020  1.387
 D7T  C15  C14  aromatic  1.388  0.020  1.388
 D7T  C9   C8   aromatic  1.393  0.020  1.393
 D7T  C9   C11  aromatic  1.394  0.020  1.394
 D7T  C16  C17  aromatic  1.386  0.020  1.386
 D7T  C14  C13  aromatic  1.385  0.020  1.385
 D7T  C1   O    double    1.219  0.020  1.219
 D7T  C1   N    single    1.365  0.020  1.365
 D7T  C8   C7   aromatic  1.388  0.020  1.388
 D7T  C11  C5   aromatic  1.390  0.020  1.390
 D7T  C17  N    single    1.414  0.020  1.414
 D7T  C17  C12  aromatic  1.411  0.020  1.411
 D7T  C13  C12  aromatic  1.403  0.020  1.403
 D7T  N    C2   single    1.452  0.020  1.452
 D7T  C12  N1   single    1.373  0.020  1.373
 D7T  C7   C6   aromatic  1.387  0.020  1.387
 D7T  C5   C6   aromatic  1.392  0.020  1.392
 D7T  C5   C4   single    1.515  0.020  1.515
 D7T  N1   C3   single    1.448  0.020  1.448
 D7T  N1   C4   single    1.436  0.020  1.436
 D7T  C2   C3   single    1.513  0.020  1.513
 D7T  C4   H1   single    0.970  0.020  1.090
 D7T  C4   H2   single    0.970  0.020  1.090
 D7T  C6   H3   single    0.930  0.020  1.080
 D7T  C7   H4   single    0.930  0.020  1.080
 D7T  C8   H5   single    0.930  0.020  1.080
 D7T  C10  H6   single    0.970  0.020  1.090
 D7T  C10  H7   single    0.970  0.020  1.090
 D7T  C10  H8   single    0.970  0.020  1.090
 D7T  C13  H9   single    0.930  0.020  1.080
 D7T  C15  H10  single    0.930  0.020  1.080
 D7T  C    H11  single    0.970  0.020  1.090
 D7T  C    H12  single    0.970  0.020  1.090
 D7T  C    H13  single    0.970  0.020  1.090
 D7T  C16  H14  single    0.930  0.020  1.080
 D7T  C14  H15  single    0.930  0.020  1.080
 D7T  C3   H16  single    0.970  0.020  1.090
 D7T  C3   H17  single    0.970  0.020  1.090
 D7T  C2   H18  single    0.970  0.020  1.090
 D7T  C2   H19  single    0.970  0.020  1.090
 D7T  C11  H20  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
 D7T  C3   N1   C12  121.67  3.000
 D7T  C3   N1   C4   116.42  3.000
 D7T  C12  N1   C4   121.88  3.000
 D7T  H2   C4   H1   105.00  3.000
 D7T  H2   C4   C5   109.31  3.000
 D7T  H1   C4   C5   108.85  3.000
 D7T  H2   C4   N1   109.96  3.000
 D7T  H1   C4   N1   107.64  3.000
 D7T  C5   C4   N1   115.54  3.000
 D7T  C11  C5   C6   118.93  3.000
 D7T  C6   C5   C4   118.88  3.000
 D7T  C11  C5   C4   122.19  3.000
 D7T  H3   C6   C7   119.89  3.000
 D7T  H3   C6   C5   119.90  3.000
 D7T  C7   C6   C5   120.21  3.000
 D7T  H4   C7   C8   119.90  3.000
 D7T  H4   C7   C6   119.79  3.000
 D7T  C8   C7   C6   120.31  3.000
 D7T  H5   C8   C9   119.82  3.000
 D7T  H5   C8   C7   119.76  3.000
 D7T  C9   C8   C7   120.43  3.000
 D7T  H9   C13  C12  120.36  3.000
 D7T  H9   C13  C14  118.74  3.000
 D7T  C12  C13  C14  120.90  3.000
 D7T  H10  C15  C14  120.84  3.000
 D7T  H10  C15  C16  120.18  3.000
 D7T  C14  C15  C16  118.98  3.000
 D7T  C12  C17  C16  120.71  3.000
 D7T  C12  C17  N    116.99  3.000
 D7T  C16  C17  N    122.22  3.000
 D7T  H13  C    H12  108.47  3.000
 D7T  H13  C    H11  108.18  3.000
 D7T  H12  C    H11  107.49  3.000
 D7T  H13  C    C1   108.81  3.000
 D7T  H12  C    C1   112.02  3.000
 D7T  H11  C    C1   111.74  3.000
 D7T  C2   N    C1   124.16  3.000
 D7T  C2   N    C17  112.11  3.000
 D7T  C1   N    C17  121.69  3.000
 D7T  H14  C16  C17  119.33  3.000
 D7T  H14  C16  C15  119.86  3.000
 D7T  C17  C16  C15  120.81  3.000
 D7T  H15  C14  C15  120.20  3.000
 D7T  H15  C14  C13  118.92  3.000
 D7T  C15  C14  C13  120.87  3.000
 D7T  C17  C12  C13  117.68  3.000
 D7T  C13  C12  N1   122.09  3.000
 D7T  C17  C12  N1   120.23  3.000
 D7T  H17  C3   H16  107.22  3.000
 D7T  H17  C3   C2   109.06  3.000
 D7T  H16  C3   C2   109.79  3.000
 D7T  H17  C3   N1   109.61  3.000
 D7T  H16  C3   N1   110.73  3.000
 D7T  C2   C3   N1   110.36  3.000
 D7T  H19  C2   H18  106.94  3.000
 D7T  H19  C2   C3   110.05  3.000
 D7T  H18  C2   C3   110.70  3.000
 D7T  H19  C2   N    111.68  3.000
 D7T  H18  C2   N    108.52  3.000
 D7T  C3   C2   N    108.95  3.000
 D7T  H20  C11  C9   118.79  3.000
 D7T  H20  C11  C5   119.64  3.000
 D7T  C9   C11  C5   121.58  3.000
 D7T  C11  C9   C10  120.82  3.000
 D7T  C11  C9   C8   118.55  3.000
 D7T  C10  C9   C8   120.62  3.000
 D7T  H8   C10  H7   107.93  3.000
 D7T  H8   C10  H6   107.01  3.000
 D7T  H7   C10  H6   107.61  3.000
 D7T  H8   C10  C9   111.41  3.000
 D7T  H7   C10  C9   111.61  3.000
 D7T  H6   C10  C9   111.07  3.000
 D7T  N    C1   C    116.91  3.000
 D7T  N    C1   O    121.79  3.000
 D7T  C    C1   O    121.30  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
 D7T  CONST_01  C8   C9   C11  C5      0.00   0.0  0
 D7T  CONST_02  C8   C7   C6   C5      0.00   0.0  0
 D7T  CONST_03  C9   C8   C7   C6      0.00   0.0  0
 D7T  CONST_04  C9   C11  C5   C6      0.00   0.0  0
 D7T  CONST_05  C11  C9   C8   C7      0.00   0.0  0
 D7T  CONST_06  C11  C5   C6   C7      0.00   0.0  0
 D7T  CONST_07  C16  C15  C14  C13     0.00   0.0  0
 D7T  CONST_08  C16  C17  C12  C13     0.00   0.0  0
 D7T  CONST_09  C12  C17  C16  C15     0.00   0.0  0
 D7T  CONST_10  C12  C13  C14  C15     0.00   0.0  0
 D7T  CONST_11  C14  C15  C16  C17     0.00   0.0  0
 D7T  CONST_12  C14  C13  C12  C17     0.00   0.0  0
 D7T  CONST_13  C9   C11  C5   C4    180.00   0.0  0
 D7T  CONST_14  C7   C6   C5   C4    180.00   0.0  0
 D7T  CONST_15  C10  C9   C11  C5    180.00   0.0  0
 D7T  CONST_16  C10  C9   C8   C7    180.00   0.0  0
 D7T  CONST_17  H9   C13  C12  N1      0.00   0.0  0
 D7T  CONST_18  H4   C7   C6   C5    180.00   0.0  0
 D7T  CONST_19  H5   C8   C7   C6    180.00   0.0  0
 D7T  CONST_20  H20  C11  C5   C6    180.00   0.0  0
 D7T  CONST_21  H3   C6   C7   C8    180.00   0.0  0
 D7T  CONST_22  H10  C15  C14  C13   180.00   0.0  0
 D7T  CONST_23  H14  C16  C17  N       0.00   0.0  0
 D7T  CONST_24  H15  C14  C15  C16   180.00   0.0  0
 D7T  CONST_25  C    C1   N    C17   180.00   0.0  0
 D7T  CONST_26  O    C1   N    C17     0.00   0.0  0
 D7T  CONST_27  C2   N    C1   O     180.00   0.0  0
 D7T  CONST_28  C2   N    C1   C       0.00   0.0  0
 D7T  Var_01    N    C2   C3   N1     50.19  30.0  1
 D7T  Var_02    C3   N1   C12  C13   167.03  30.0  1
 D7T  Var_03    C3   C2   N    C17   -62.41  30.0  1
 D7T  Var_04    C2   N    C17  C16  -140.67  30.0  1
 D7T  Var_05    C2   C3   N1   C12   -14.15  30.0  1
 D7T  Var_06    C11  C5   C4   N1     -1.30  30.0  2
 D7T  Var_07    C12  N1   C4   C5     87.52  30.0  2
 D7T  Var_08    H6   C10  C9   C8     68.67  30.0  2
 D7T  Var_09    H11  C    C1   N     -63.46  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
 D7T  plan-1  C4   0.020
 D7T  plan-1  C5   0.020
 D7T  plan-1  C6   0.020
 D7T  plan-1  C7   0.020
 D7T  plan-1  C8   0.020
 D7T  plan-1  C11  0.020
 D7T  plan-1  C9   0.020
 D7T  plan-1  H3   0.020
 D7T  plan-1  H4   0.020
 D7T  plan-1  H5   0.020
 D7T  plan-1  H20  0.020
 D7T  plan-1  C10  0.020
 D7T  plan-2  N1   0.020
 D7T  plan-2  C13  0.020
 D7T  plan-2  C15  0.020
 D7T  plan-2  C17  0.020
 D7T  plan-2  N    0.020
 D7T  plan-2  C16  0.020
 D7T  plan-2  C14  0.020
 D7T  plan-2  C12  0.020
 D7T  plan-2  H9   0.020
 D7T  plan-2  H10  0.020
 D7T  plan-2  H14  0.020
 D7T  plan-2  H15  0.020
 D7T  plan-3  C17  0.020
 D7T  plan-3  O    0.020
 D7T  plan-3  C    0.020
 D7T  plan-3  N    0.020
 D7T  plan-3  C2   0.020
 D7T  plan-3  C1   0.020

