# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 07:19:30 2020
#   Inital geometry file: a 84 line input string
#   Ligand name: 1-(4-ethyl-2,3-dihydroquinoxalin-1-yl)propan-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN1CCN(C(=O)CC)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
 9ZB  9ZB  1-(4-ethyl-2,3-dihydroquinoxalin-1-yl)propan-1-one  ligand  34  16  .  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_9ZB
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
 9ZB  C1   C  CH2   0  -0.600  -3.0760  -1.3631   0.0021
 9ZB  C2   C  CH3   0  -0.651  -4.4425  -1.1804  -0.6354
 9ZB  C3   C  C     0  -0.368  -0.3948  -1.3594   1.0593
 9ZB  C4   C  C     0  -0.270   0.7137  -1.8000   0.1279
 9ZB  O    O  O     0  -0.474  -2.5577   0.8283  -0.7841
 9ZB  C    C  C     0   0.546  -2.1977  -0.1338  -0.1299
 9ZB  N    N  NR6   0  -0.552  -0.9979  -0.1513   0.5301
 9ZB  C7   C  CR66  0   0.259  -0.0595   0.8964   0.3695
 9ZB  C12  C  CR16  0  -0.287  -0.4337   2.2211   0.5489
 9ZB  C11  C  CR16  0  -0.301   0.4677   3.2566   0.3559
 9ZB  C10  C  CR16  0  -0.249   1.7689   2.9480  -0.0092
 9ZB  C9   C  CR16  0  -0.383   2.1710   1.6297  -0.1448
 9ZB  C8   C  CR66  0   0.374   1.2830   0.5618   0.0693
 9ZB  N1   N  NR6   0  -0.523   1.7030  -0.7513   0.0180
 9ZB  C5   C  CH2   0  -0.276   2.9743  -1.0595  -0.6205
 9ZB  C6   C  CH3   0  -0.709   3.4108  -2.5071  -0.4816
 9ZB  H1   H  HCH2  0   0.269  -3.1902  -1.6204   1.0582
 9ZB  H2   H  HCH2  0   0.268  -2.5684  -2.2170  -0.4570
 9ZB  H3   H  HCH3  0   0.233  -5.0248  -2.0941  -0.5194
 9ZB  H4   H  HCH3  0   0.228  -5.0012  -0.3703  -0.1679
 9ZB  H5   H  HCH3  0   0.228  -4.3684  -0.9672  -1.7005
 9ZB  H6   H  H     0   0.286  -1.1236  -2.1554   1.1660
 9ZB  H7   H  H     0   0.269   0.0045  -1.1549   2.0552
 9ZB  H8   H  H     0   0.259   1.1739  -2.6964   0.5412
 9ZB  H9   H  H     0   0.227   0.2837  -2.0749  -0.8456
 9ZB  H10  H  HCR6  0   0.256  -1.4499   2.4476   0.8377
 9ZB  H11  H  HCR6  0   0.246   0.1536   4.2832   0.4868
 9ZB  H12  H  HCR6  0   0.249   2.4901   3.7359  -0.1848
 9ZB  H13  H  HCR6  0   0.264   3.1976   1.4397  -0.4197
 9ZB  H14  H  HCH2  0   0.221   2.9465  -0.7902  -1.6846
 9ZB  H15  H  HCH2  0   0.238   3.7533  -0.4449  -0.1661
 9ZB  H16  H  HCH3  0   0.252   4.4029  -2.6092  -0.9204
 9ZB  H17  H  HCH3  0   0.235   3.4803  -2.8099   0.5637
 9ZB  H18  H  HCH3  0   0.237   2.7533  -3.2036  -1.0006

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
 9ZB  C10  C11  aromatic  1.386  0.020  1.386
 9ZB  C10  C9   aromatic  1.385  0.020  1.385
 9ZB  C11  C12  aromatic  1.386  0.020  1.386
 9ZB  C2   C1   single    1.519  0.020  1.519
 9ZB  C1   C    single    1.517  0.020  1.517
 9ZB  C9   C8   aromatic  1.405  0.020  1.405
 9ZB  C12  C7   aromatic  1.388  0.020  1.388
 9ZB  C8   C7   aromatic  1.416  0.020  1.416
 9ZB  C8   N1   single    1.380  0.020  1.380
 9ZB  C7   N    single    1.416  0.020  1.416
 9ZB  C5   N1   single    1.456  0.020  1.456
 9ZB  C5   C6   single    1.518  0.020  1.518
 9ZB  C    N    single    1.369  0.020  1.369
 9ZB  C    O    double    1.218  0.020  1.218
 9ZB  N1   C4   single    1.446  0.020  1.446
 9ZB  N    C3   single    1.450  0.020  1.450
 9ZB  C4   C3   single    1.513  0.020  1.513
 9ZB  C1   H1   single    0.970  0.020  1.090
 9ZB  C1   H2   single    0.970  0.020  1.090
 9ZB  C2   H3   single    0.970  0.020  1.090
 9ZB  C2   H4   single    0.970  0.020  1.090
 9ZB  C2   H5   single    0.970  0.020  1.090
 9ZB  C3   H6   single    0.970  0.020  1.090
 9ZB  C3   H7   single    0.970  0.020  1.090
 9ZB  C4   H8   single    0.970  0.020  1.090
 9ZB  C4   H9   single    0.970  0.020  1.090
 9ZB  C12  H10  single    0.930  0.020  1.080
 9ZB  C11  H11  single    0.930  0.020  1.080
 9ZB  C10  H12  single    0.930  0.020  1.080
 9ZB  C9   H13  single    0.930  0.020  1.080
 9ZB  C5   H14  single    0.970  0.020  1.090
 9ZB  C5   H15  single    0.970  0.020  1.090
 9ZB  C6   H16  single    0.970  0.020  1.090
 9ZB  C6   H17  single    0.970  0.020  1.090
 9ZB  C6   H18  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
 9ZB  H2   C1   H1   105.68  3.000
 9ZB  H2   C1   C    109.11  3.000
 9ZB  H1   C1   C    109.60  3.000
 9ZB  H2   C1   C2   109.58  3.000
 9ZB  H1   C1   C2   109.86  3.000
 9ZB  C    C1   C2   112.76  3.000
 9ZB  H5   C2   H4   108.00  3.000
 9ZB  H5   C2   H3   107.74  3.000
 9ZB  H4   C2   H3   107.69  3.000
 9ZB  H5   C2   C1   111.89  3.000
 9ZB  H4   C2   C1   111.76  3.000
 9ZB  H3   C2   C1   109.59  3.000
 9ZB  H7   C3   H6   107.06  3.000
 9ZB  H7   C3   N    109.19  3.000
 9ZB  H6   C3   N    111.58  3.000
 9ZB  H7   C3   C4   110.36  3.000
 9ZB  H6   C3   C4   109.82  3.000
 9ZB  N    C3   C4   108.82  3.000
 9ZB  H9   C4   H8   107.20  3.000
 9ZB  H9   C4   N1   112.44  3.000
 9ZB  H8   C4   N1   109.67  3.000
 9ZB  H9   C4   C3   109.35  3.000
 9ZB  H8   C4   C3   108.39  3.000
 9ZB  N1   C4   C3   109.68  3.000
 9ZB  N    C    O    121.87  3.000
 9ZB  O    C    C1   121.06  3.000
 9ZB  N    C    C1   117.06  3.000
 9ZB  C7   N    C    121.10  3.000
 9ZB  C    N    C3   123.43  3.000
 9ZB  C7   N    C3   112.47  3.000
 9ZB  C8   C7   C12  120.57  3.000
 9ZB  C8   C7   N    118.54  3.000
 9ZB  C12  C7   N    120.86  3.000
 9ZB  H10  C12  C11  119.48  3.000
 9ZB  H10  C12  C7   119.22  3.000
 9ZB  C11  C12  C7   121.30  3.000
 9ZB  H11  C11  C10  121.05  3.000
 9ZB  H11  C11  C12  120.22  3.000
 9ZB  C10  C11  C12  118.73  3.000
 9ZB  H12  C10  C9   118.91  3.000
 9ZB  H12  C10  C11  120.40  3.000
 9ZB  C9   C10  C11  120.68  3.000
 9ZB  H13  C9   C8   120.40  3.000
 9ZB  H13  C9   C10  117.94  3.000
 9ZB  C8   C9   C10  121.66  3.000
 9ZB  N1   C8   C9   121.68  3.000
 9ZB  N1   C8   C7   121.43  3.000
 9ZB  C9   C8   C7   116.87  3.000
 9ZB  C5   N1   C8   118.93  3.000
 9ZB  C5   N1   C4   118.51  3.000
 9ZB  C8   N1   C4   118.64  3.000
 9ZB  H15  C5   H14  106.47  3.000
 9ZB  H15  C5   C6   107.07  3.000
 9ZB  H14  C5   C6   109.25  3.000
 9ZB  H15  C5   N1   108.76  3.000
 9ZB  H14  C5   N1   110.55  3.000
 9ZB  C6   C5   N1   114.38  3.000
 9ZB  H18  C6   H17  108.51  3.000
 9ZB  H18  C6   H16  107.33  3.000
 9ZB  H17  C6   H16  107.57  3.000
 9ZB  H18  C6   C5   113.11  3.000
 9ZB  H17  C6   C5   111.76  3.000
 9ZB  H16  C6   C5   108.32  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
 9ZB  CONST_01  C10  C11  C12  C7      0.00   0.0  0
 9ZB  CONST_02  C10  C9   C8   C7      0.00   0.0  0
 9ZB  CONST_03  C9   C10  C11  C12     0.00   0.0  0
 9ZB  CONST_04  C9   C8   C7   C12     0.00   0.0  0
 9ZB  CONST_05  C8   C9   C10  C11     0.00   0.0  0
 9ZB  CONST_06  C8   C7   C12  C11     0.00   0.0  0
 9ZB  CONST_07  H10  C12  C7   N       0.00   0.0  0
 9ZB  CONST_08  H11  C11  C12  C7    180.00   0.0  0
 9ZB  CONST_09  H13  C9   C8   C7    180.00   0.0  0
 9ZB  CONST_10  H12  C10  C11  C12   180.00   0.0  0
 9ZB  CONST_11  C7   N    C    C1    180.00   0.0  0
 9ZB  CONST_13  O    C    N    C3    180.00   0.0  0
 9ZB  CONST_14  C7   N    C    O       0.00   0.0  0
 9ZB  Var_01    C12  C7   N    C3   -146.81  30.0  1
 9ZB  Var_02    C8   N1   C4   C3    -34.10  30.0  1
 9ZB  Var_03    C9   C8   N1   C4   -174.48  30.0  1
 9ZB  Var_04    C7   N    C3   C4    -58.03  30.0  1
 9ZB  Var_05    N1   C4   C3   N      59.23  30.0  1
 9ZB  Var_06    C6   C5   N1   C4    -29.17  30.0  1
 9ZB  Var_07    N    C    C1   C2    173.56  30.0  3
 9ZB  Var_08    H16  C6   C5   N1   -175.47  30.0  3
 9ZB  Var_09    H3   C2   C1   C     179.46  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
 9ZB  plan-1  C1   0.020
 9ZB  plan-1  C3   0.020
 9ZB  plan-1  O    0.020
 9ZB  plan-1  C    0.020
 9ZB  plan-1  N    0.020
 9ZB  plan-1  C7   0.020
 9ZB  plan-2  N    0.020
 9ZB  plan-2  C7   0.020
 9ZB  plan-2  C12  0.020
 9ZB  plan-2  C11  0.020
 9ZB  plan-2  C10  0.020
 9ZB  plan-2  C9   0.020
 9ZB  plan-2  C8   0.020
 9ZB  plan-2  N1   0.020
 9ZB  plan-2  H10  0.020
 9ZB  plan-2  H11  0.020
 9ZB  plan-2  H12  0.020
 9ZB  plan-2  H13  0.020

