# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 06:37:26 2020
#   Inital geometry file: a 87 line input string
#   Ligand name: methyl 4-propanoyl-2,3-dihydroquinoxaline-1-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)N1CCN(C(=O)OC)c2ccccc12
#
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
 9YZ  9YZ  'methyl 4-propanoyl-2,3-dihydroquinoxaline-1-carboxylate'  ligand  34  18  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_9YZ
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
 9YZ  C1   C  CH2   0  -0.607  -3.3003  -1.8303  -0.0628
 9YZ  C2   C  CH3   0  -0.651  -4.7869  -1.8158   0.2500
 9YZ  C4   C  C     0  -0.325   0.5689  -1.5095   0.4438
 9YZ  C6   C  CH3   0  -0.414   4.5680  -1.8485  -0.1534
 9YZ  C7   C  CR66  0   0.301  -0.6683   0.8943  -0.2129
 9YZ  C9   C  CR16  0  -0.302   1.3077   2.1234   0.4270
 9YZ  C10  C  CR16  0  -0.266   0.6436   3.3187   0.2305
 9YZ  C12  C  CR16  0  -0.293  -1.3049   2.1127  -0.4590
 9YZ  O2   O  O     0  -0.488   3.3796   0.4933  -0.5160
 9YZ  O1   O  O2    0  -0.472   3.2103  -1.6113   0.2126
 9YZ  N1   N  NR6   0  -0.603   1.3944  -0.3171   0.3048
 9YZ  C3   C  C     0  -0.349  -0.5135  -1.4705  -0.6173
 9YZ  C8   C  CR66  0   0.322   0.6897   0.8981   0.1620
 9YZ  C11  C  CR16  0  -0.271  -0.6592   3.3153  -0.2478
 9YZ  N    N  NR6   0  -0.566  -1.3680  -0.3239  -0.3661
 9YZ  C    C  C     0   0.554  -2.6529  -0.4697   0.1100
 9YZ  O    O  O     0  -0.461  -3.2577   0.4486   0.6279
 9YZ  H1   H  HCH2  0   0.275  -2.8002  -2.5524   0.5901
 9YZ  H2   H  HCH2  0   0.272  -3.1367  -2.1869  -1.0827
 9YZ  H3   H  HCH3  0   0.234  -5.1975  -2.8137   0.0991
 9YZ  H4   H  HCH3  0   0.230  -4.9811  -1.5287   1.2818
 9YZ  H5   H  HCH3  0   0.230  -5.3295  -1.1308  -0.4003
 9YZ  H6   H  H     0   0.291   1.1702  -2.4033   0.3288
 9YZ  H7   H  H     0   0.265   0.1177  -1.5375   1.4385
 9YZ  H8   H  HCH3  0   0.252   4.7634  -2.8850   0.1037
 9YZ  H9   H  HCH3  0   0.240   4.7259  -1.7067  -1.2220
 9YZ  H10  H  HCH3  0   0.239   5.2493  -1.2044   0.4014
 9YZ  H11  H  HCR6  0   0.269   2.3197   2.1452   0.7985
 9YZ  H12  H  HCR6  0   0.257   1.1501   4.2505   0.4440
 9YZ  H13  H  HCR6  0   0.266  -2.3171   2.1187  -0.8318
 9YZ  H14  H  H     0   0.274  -0.0661  -1.3937  -1.6108
 9YZ  H15  H  H     0   0.294  -1.0846  -2.3913  -0.5909
 9YZ  H16  H  HCR6  0   0.256  -1.1770   4.2439  -0.4473
 9YZ  C5   C  C     0   0.748   2.7197  -0.4040  -0.0453

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
 9YZ  C2   C1   single    1.519  0.020  1.519
 9YZ  C1   C    single    1.517  0.020  1.517
 9YZ  O    C    double    1.215  0.020  1.215
 9YZ  C    N    single    1.378  0.020  1.378
 9YZ  C12  C11  aromatic  1.381  0.020  1.381
 9YZ  C12  C7   aromatic  1.397  0.020  1.397
 9YZ  C11  C10  aromatic  1.388  0.020  1.388
 9YZ  N    C7   single    1.413  0.020  1.413
 9YZ  N    C3   single    1.452  0.020  1.452
 9YZ  C7   C8   aromatic  1.409  0.020  1.409
 9YZ  C3   C4   single    1.516  0.020  1.516
 9YZ  C10  C9   aromatic  1.381  0.020  1.381
 9YZ  C8   C9   aromatic  1.398  0.020  1.398
 9YZ  C8   N1   single    1.412  0.020  1.412
 9YZ  C4   N1   single    1.457  0.020  1.457
 9YZ  N1   C5   single    1.374  0.020  1.374
 9YZ  C5   O2   double    1.209  0.020  1.209
 9YZ  C5   O1   single    1.328  0.020  1.328
 9YZ  O1   C6   single    1.426  0.020  1.426
 9YZ  C1   H1   single    0.970  0.020  1.090
 9YZ  C1   H2   single    0.970  0.020  1.090
 9YZ  C2   H3   single    0.970  0.020  1.090
 9YZ  C2   H4   single    0.970  0.020  1.090
 9YZ  C2   H5   single    0.970  0.020  1.090
 9YZ  C4   H6   single    0.970  0.020  1.090
 9YZ  C4   H7   single    0.970  0.020  1.090
 9YZ  C6   H8   single    0.970  0.020  1.090
 9YZ  C6   H9   single    0.970  0.020  1.090
 9YZ  C6   H10  single    0.970  0.020  1.090
 9YZ  C9   H11  single    0.930  0.020  1.080
 9YZ  C10  H12  single    0.930  0.020  1.080
 9YZ  C12  H13  single    0.930  0.020  1.080
 9YZ  C3   H14  single    0.970  0.020  1.090
 9YZ  C3   H15  single    0.970  0.020  1.090
 9YZ  C11  H16  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
 9YZ  H2   C1   H1   105.85  3.000
 9YZ  H2   C1   C    109.59  3.000
 9YZ  H1   C1   C    109.20  3.000
 9YZ  H2   C1   C2   109.99  3.000
 9YZ  H1   C1   C2   109.30  3.000
 9YZ  C    C1   C2   112.68  3.000
 9YZ  H5   C2   H4   108.13  3.000
 9YZ  H5   C2   H3   107.79  3.000
 9YZ  H4   C2   H3   107.79  3.000
 9YZ  H5   C2   C1   111.75  3.000
 9YZ  H4   C2   C1   111.86  3.000
 9YZ  H3   C2   C1   109.36  3.000
 9YZ  H7   C4   H6   107.74  3.000
 9YZ  H7   C4   C3   110.06  3.000
 9YZ  H6   C4   C3   110.07  3.000
 9YZ  H7   C4   N1   109.99  3.000
 9YZ  H6   C4   N1   110.52  3.000
 9YZ  C3   C4   N1   108.46  3.000
 9YZ  H10  C6   H9   109.38  3.000
 9YZ  H10  C6   H8   109.35  3.000
 9YZ  H9   C6   H8   109.30  3.000
 9YZ  H10  C6   O1   111.50  3.000
 9YZ  H9   C6   O1   111.60  3.000
 9YZ  H8   C6   O1   105.62  3.000
 9YZ  N    C7   C8   120.55  3.000
 9YZ  C8   C7   C12  118.94  3.000
 9YZ  N    C7   C12  120.49  3.000
 9YZ  H11  C9   C8   119.87  3.000
 9YZ  H11  C9   C10  118.86  3.000
 9YZ  C8   C9   C10  121.27  3.000
 9YZ  H12  C10  C11  120.64  3.000
 9YZ  H12  C10  C9   119.48  3.000
 9YZ  C11  C10  C9   119.88  3.000
 9YZ  H13  C12  C11  119.12  3.000
 9YZ  H13  C12  C7   119.57  3.000
 9YZ  C11  C12  C7   121.31  3.000
 9YZ  C6   O1   C5   116.93  3.000
 9YZ  C8   N1   C5   120.68  3.000
 9YZ  C5   N1   C4   121.28  3.000
 9YZ  C8   N1   C4   115.55  3.000
 9YZ  H15  C3   H14  107.32  3.000
 9YZ  H15  C3   N    110.89  3.000
 9YZ  H14  C3   N    110.05  3.000
 9YZ  H15  C3   C4   109.71  3.000
 9YZ  H14  C3   C4   110.23  3.000
 9YZ  N    C3   C4   108.62  3.000
 9YZ  N1   C8   C9   120.98  3.000
 9YZ  N1   C8   C7   120.37  3.000
 9YZ  C9   C8   C7   118.62  3.000
 9YZ  H16  C11  C12  119.70  3.000
 9YZ  H16  C11  C10  120.72  3.000
 9YZ  C12  C11  C10  119.58  3.000
 9YZ  C    N    C3   121.67  3.000
 9YZ  C3   N    C7   114.09  3.000
 9YZ  C    N    C7   121.02  3.000
 9YZ  O    C    N    122.09  3.000
 9YZ  N    C    C1   116.97  3.000
 9YZ  O    C    C1   120.93  3.000
 9YZ  N1   C5   O1   111.37  3.000
 9YZ  O1   C5   O2   123.26  3.000
 9YZ  N1   C5   O2   125.37  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
 9YZ  CONST_01  C10  C11  C12  C7      0.00   0.0  0
 9YZ  CONST_02  C10  C9   C8   C7      0.00   0.0  0
 9YZ  CONST_03  C12  C11  C10  C9      0.00   0.0  0
 9YZ  CONST_04  C12  C7   C8   C9      0.00   0.0  0
 9YZ  CONST_05  C11  C12  C7   C8      0.00   0.0  0
 9YZ  CONST_06  C11  C10  C9   C8      0.00   0.0  0
 9YZ  CONST_07  H16  C11  C12  C7    180.00   0.0  0
 9YZ  CONST_08  H11  C9   C8   C7    180.00   0.0  0
 9YZ  CONST_09  H13  C12  C11  C10   180.00   0.0  0
 9YZ  CONST_10  H12  C10  C11  C12   180.00   0.0  0
 9YZ  CONST_11  C7   N    C    C1    180.00   0.0  0
 9YZ  CONST_13  O    C    N    C7      0.00   0.0  0
 9YZ  Var_01    C7   N    C3   C4     51.59  30.0  1
 9YZ  Var_02    C7   C8   N1   C4    -17.82  30.0  1
 9YZ  Var_03    C3   N    C7   C12   156.19  30.0  1
 9YZ  Var_04    N    C3   C4   N1    -63.75  30.0  1
 9YZ  Var_05    C8   N1   C4   C3     46.81  30.0  1
 9YZ  Var_06    O2   C5   N1   C4    159.59  30.0  2
 9YZ  Var_07    N    C    C1   C2   -169.17  30.0  3
 9YZ  Var_08    N1   C5   O1   C6    177.68  30.0  1
 9YZ  Var_09    H8   C6   O1   C5   -178.08  30.0  3
 9YZ  Var_10    H3   C2   C1   C     179.43  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
 9YZ  plan-1  C1   0.020
 9YZ  plan-1  C7   0.020
 9YZ  plan-1  C3   0.020
 9YZ  plan-1  N    0.020
 9YZ  plan-1  C    0.020
 9YZ  plan-1  O    0.020
 9YZ  plan-2  C7   0.020
 9YZ  plan-2  C9   0.020
 9YZ  plan-2  C10  0.020
 9YZ  plan-2  C12  0.020
 9YZ  plan-2  N1   0.020
 9YZ  plan-2  C8   0.020
 9YZ  plan-2  C11  0.020
 9YZ  plan-2  N    0.020
 9YZ  plan-2  H11  0.020
 9YZ  plan-2  H12  0.020
 9YZ  plan-2  H13  0.020
 9YZ  plan-2  H16  0.020
 9YZ  plan-3  O2   0.020
 9YZ  plan-3  O1   0.020
 9YZ  plan-3  N1   0.020
 9YZ  plan-3  C5   0.020

