# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 03:55:40 2022
#   Inital geometry file: a 120 line input string
#   Ligand name: 4-[2-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)ethynyl]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1(C)CCC(C)(C)c2nc(cnc12)C#Cc3ccc(cc3)C(O)=O
#
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
 R62  R62  '4-[2-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)ethynyl]benzoic acid'  ligand  46  25  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_R62
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
 R62  C4   C  CH2    0  -0.426   8.3019  -17.2286  23.0075
 R62  C14  C  CR16   0  -0.282   7.8019  -12.7277  14.3132
 R62  C5   C  CH2    0  -0.430   6.8222  -17.3101  22.6828
 R62  C6   C  CT     0  -0.172   6.5384  -17.2136  21.1798
 R62  C11  C  CSP    0   0.096   7.4831  -14.4909  17.3579
 R62  C7   C  CH3    0  -0.640   5.0534  -16.8953  20.9805
 R62  C8   C  CH3    0  -0.640   6.8588  -18.5425  20.4817
 R62  C9   C  CR6    0   0.250   7.3903  -16.1263  20.5513
 R62  C10  C  CR6    0  -0.023   7.7847  -14.8326  18.7061
 R62  C12  C  CSP    0   0.165   7.2890  -14.1815  16.2070
 R62  C13  C  CR6    0  -0.115   7.0970  -13.8110  14.8485
 R62  N1   N  N      0  -0.386   7.0816  -15.7863  19.3073
 R62  N2   N  N      0  -0.372   9.1450  -14.5351  20.6096
 R62  C2   C  CT     0  -0.169   8.9152  -15.8831  22.6083
 R62  C15  C  CR16   0  -0.280   7.6325  -12.3757  12.9861
 R62  C16  C  CR6    0  -0.095   6.7687  -13.0876  12.1558
 R62  C17  C  C      0   0.398   6.5987  -12.6944  10.6884
 R62  O1   O  O      0  -0.582   5.8520  -13.4191  10.0049
 R62  O2   O  OC    -1  -0.582   7.2255  -11.6856  10.3149
 R62  C18  C  CR16   0  -0.283   6.0685  -14.1644  12.6970
 R62  C19  C  CR16   0  -0.276   6.2220  -14.5257  14.0245
 R62  C20  C  CR16   0  -0.137   8.8174  -14.1850  19.3840
 R62  C21  C  CR6    0   0.264   8.4702  -15.5116  21.2096
 R62  H7   H  HCH2   0   0.238   8.4638  -17.3851  24.0768
 R62  H8   H  HCH2   0   0.233   8.8396  -18.0347  22.4983
 R62  H10  H  HCH2   0   0.233   6.2867  -16.5106  23.2036
 R62  H9   H  HCH2   0   0.239   6.4019  -18.2460  23.0596
 R62  H13  H  HCH3   0   0.227   4.7936  -15.9290  21.4163
 R62  H11  H  HCH3   0   0.233   4.7772  -16.8787  19.9271
 R62  H12  H  HCH3   0   0.230   4.4464  -17.6566  21.4744
 R62  H14  H  HCH3   0   0.231   6.2292  -19.3371  20.8865
 R62  H15  H  HCH3   0   0.233   6.6669  -18.4737  19.4106
 R62  H16  H  HCH3   0   0.233   7.8996  -18.8422  20.6137
 R62  H18  H  HCR6   0   0.248   8.1824  -11.5356  12.5840
 R62  H19  H  HCR6   0   0.248   5.3937  -14.7285  12.0673
 R62  H20  H  HCR6   0   0.254   5.6700  -15.3647  14.4283
 R62  H21  H  HCR6   0   0.270   9.3797  -13.3852  18.9152
 R62  C3   C  CH3    0  -0.640   8.4641  -14.7722  23.5682
 R62  C1   C  CH3    0  -0.639  10.4411  -15.9943  22.6664
 R62  H4   H  HCH3   0   0.232   8.7881  -15.0014  24.5852
 R62  H5   H  HCH3   0   0.233   8.9026  -13.8151  23.2834
 R62  H6   H  HCH3   0   0.234   7.3805  -14.6490  23.5806
 R62  H1   H  HCH3   0   0.229  10.7474  -16.3030  23.6676
 R62  H2   H  HCH3   0   0.227  10.8126  -16.7395  21.9606
 R62  H3   H  HCH3   0   0.233  10.9253  -15.0445  22.4446
 R62  H17  H  HCR6   0   0.254   8.4815  -12.1687  14.9435

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
 R62  O1   C17  deloc     1.245  0.020  1.245
 R62  O2   C17  deloc     1.245  0.020  1.245
 R62  C17  C16  single    1.529  0.020  1.529
 R62  C16  C18  aromatic  1.394  0.020  1.394
 R62  C16  C15  aromatic  1.394  0.020  1.394
 R62  C18  C19  aromatic  1.384  0.020  1.384
 R62  C15  C14  aromatic  1.383  0.020  1.383
 R62  C19  C13  aromatic  1.398  0.020  1.398
 R62  C14  C13  aromatic  1.399  0.020  1.399
 R62  C13  C12  single    1.421  0.020  1.421
 R62  C12  C11  triple    1.207  0.020  1.207
 R62  C11  C10  single    1.423  0.020  1.423
 R62  C10  N1   aromatic  1.329  0.020  1.329
 R62  C10  C20  aromatic  1.395  0.020  1.395
 R62  N1   C9   aromatic  1.326  0.020  1.326
 R62  C20  N2   aromatic  1.316  0.020  1.316
 R62  C8   C6   single    1.535  0.020  1.535
 R62  C9   C6   single    1.518  0.020  1.518
 R62  C9   C21  aromatic  1.406  0.020  1.406
 R62  N2   C21  aromatic  1.330  0.020  1.330
 R62  C7   C6   single    1.532  0.020  1.532
 R62  C6   C5   single    1.533  0.020  1.533
 R62  C21  C2   single    1.514  0.020  1.514
 R62  C5   C4   single    1.517  0.020  1.517
 R62  C2   C1   single    1.531  0.020  1.531
 R62  C2   C4   single    1.532  0.020  1.532
 R62  C2   C3   single    1.536  0.020  1.536
 R62  C4   H7   single    0.970  0.020  1.090
 R62  C4   H8   single    0.970  0.020  1.090
 R62  C14  H17  single    0.930  0.020  1.080
 R62  C5   H10  single    0.970  0.020  1.090
 R62  C5   H9   single    0.970  0.020  1.090
 R62  C7   H13  single    0.970  0.020  1.090
 R62  C7   H11  single    0.970  0.020  1.090
 R62  C7   H12  single    0.970  0.020  1.090
 R62  C8   H14  single    0.970  0.020  1.090
 R62  C8   H15  single    0.970  0.020  1.090
 R62  C8   H16  single    0.970  0.020  1.090
 R62  C3   H4   single    0.970  0.020  1.090
 R62  C3   H5   single    0.970  0.020  1.090
 R62  C3   H6   single    0.970  0.020  1.090
 R62  C1   H1   single    0.970  0.020  1.090
 R62  C1   H2   single    0.970  0.020  1.090
 R62  C1   H3   single    0.970  0.020  1.090
 R62  C15  H18  single    0.930  0.020  1.080
 R62  C18  H19  single    0.930  0.020  1.080
 R62  C19  H20  single    0.930  0.020  1.080
 R62  C20  H21  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
 R62  H8   C4   H7   106.08  3.000
 R62  H8   C4   C2   109.21  3.000
 R62  H7   C4   C2   108.75  3.000
 R62  H8   C4   C5   109.88  3.000
 R62  H7   C4   C5   110.26  3.000
 R62  C2   C4   C5   112.45  3.000
 R62  H17  C14  C15  120.27  3.000
 R62  H17  C14  C13  119.57  3.000
 R62  C15  C14  C13  120.16  3.000
 R62  H9   C5   H10  105.87  3.000
 R62  H9   C5   C6   108.71  3.000
 R62  H10  C5   C6   109.28  3.000
 R62  H9   C5   C4   110.32  3.000
 R62  H10  C5   C4   109.65  3.000
 R62  C6   C5   C4   112.77  3.000
 R62  C9   C6   C8   108.34  3.000
 R62  C9   C6   C7   109.97  3.000
 R62  C8   C6   C7   108.85  3.000
 R62  C7   C6   C5   108.67  3.000
 R62  C9   C6   C5   110.32  3.000
 R62  C8   C6   C5   110.66  3.000
 R62  C12  C11  C10  180.00  3.000
 R62  H12  C7   H11  107.89  3.000
 R62  H12  C7   H13  107.73  3.000
 R62  H11  C7   H13  108.20  3.000
 R62  H12  C7   C6   109.58  3.000
 R62  H11  C7   C6   112.01  3.000
 R62  H13  C7   C6   111.28  3.000
 R62  H16  C8   H15  107.71  3.000
 R62  H16  C8   H14  107.78  3.000
 R62  H15  C8   H14  107.98  3.000
 R62  H16  C8   C6   112.45  3.000
 R62  H15  C8   C6   110.82  3.000
 R62  H14  C8   C6   109.95  3.000
 R62  C21  C9   N1   120.39  3.000
 R62  C21  C9   C6   123.40  3.000
 R62  N1   C9   C6   116.20  3.000
 R62  C20  C10  N1   120.34  3.000
 R62  C20  C10  C11  120.39  3.000
 R62  N1   C10  C11  119.26  3.000
 R62  C13  C12  C11  180.00  3.000
 R62  C19  C13  C12  120.97  3.000
 R62  C12  C13  C14  119.97  3.000
 R62  C19  C13  C14  119.05  3.000
 R62  C10  N1   C9   119.03  3.000
 R62  C21  N2   C20  119.28  3.000
 R62  C21  C2   C1   110.23  3.000
 R62  C1   C2   C3   108.76  3.000
 R62  C21  C2   C3   108.27  3.000
 R62  C3   C2   C4   110.79  3.000
 R62  C1   C2   C4   108.99  3.000
 R62  C21  C2   C4   109.79  3.000
 R62  H18  C15  C16  119.37  3.000
 R62  H18  C15  C14  119.47  3.000
 R62  C16  C15  C14  121.16  3.000
 R62  C18  C16  C17  121.04  3.000
 R62  C18  C16  C15  118.34  3.000
 R62  C17  C16  C15  120.63  3.000
 R62  O2   C17  O1   127.51  3.000
 R62  O2   C17  C16  116.13  3.000
 R62  O1   C17  C16  116.36  3.000
 R62  H19  C18  C19  119.43  3.000
 R62  H19  C18  C16  119.36  3.000
 R62  C19  C18  C16  121.22  3.000
 R62  H20  C19  C18  120.23  3.000
 R62  H20  C19  C13  119.70  3.000
 R62  C18  C19  C13  120.07  3.000
 R62  H21  C20  N2   118.02  3.000
 R62  H21  C20  C10  121.08  3.000
 R62  N2   C20  C10  120.89  3.000
 R62  C2   C21  N2   116.60  3.000
 R62  C2   C21  C9   123.43  3.000
 R62  N2   C21  C9   119.96  3.000
 R62  H6   C3   H5   107.66  3.000
 R62  H6   C3   H4   107.94  3.000
 R62  H5   C3   H4   107.95  3.000
 R62  H6   C3   C2   112.37  3.000
 R62  H5   C3   C2   110.70  3.000
 R62  H4   C3   C2   110.07  3.000
 R62  H3   C1   H2   108.20  3.000
 R62  H3   C1   H1   107.98  3.000
 R62  H2   C1   H1   107.73  3.000
 R62  H3   C1   C2   111.84  3.000
 R62  H2   C1   C2   111.36  3.000
 R62  H1   C1   C2   109.58  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
 R62  CONST_01  C18  C16  C15  C14     0.00   0.0  0
 R62  CONST_02  C18  C19  C13  C14     0.00   0.0  0
 R62  CONST_03  C20  C10  N1   C9      0.00   0.0  0
 R62  CONST_04  C20  N2   C21  C9      0.00   0.0  0
 R62  CONST_05  C21  C9   N1   C10     0.00   0.0  0
 R62  CONST_06  C21  N2   C20  C10     0.00   0.0  0
 R62  CONST_07  C16  C18  C19  C13     0.00   0.0  0
 R62  CONST_08  C16  C15  C14  C13     0.00   0.0  0
 R62  CONST_09  N2   C20  C10  N1      0.00   0.0  0
 R62  CONST_10  N2   C21  C9   N1      0.00   0.0  0
 R62  CONST_11  C19  C18  C16  C15     0.00   0.0  0
 R62  CONST_12  C19  C13  C14  C15     0.00   0.0  0
 R62  CONST_13  C17  C16  C15  C14   180.00   0.0  0
 R62  CONST_14  C9   N1   C10  C11   180.00   0.0  0
 R62  CONST_15  N2   C20  C10  C11   180.00   0.0  0
 R62  CONST_16  C18  C19  C13  C12   180.00   0.0  0
 R62  CONST_17  C15  C14  C13  C12   180.00   0.0  0
 R62  CONST_18  C19  C18  C16  C17   180.00   0.0  0
 R62  CONST_19  H20  C19  C13  C14   180.00   0.0  0
 R62  CONST_20  H19  C18  C19  C13   180.00   0.0  0
 R62  CONST_21  H18  C15  C14  C13   180.00   0.0  0
 R62  CONST_22  H21  C20  C10  N1    180.00   0.0  0
 R62  CONST_23  H17  C14  C15  C16   180.00   0.0  0
 R62  Var_01    C9   C6   C5   C4    -43.05  30.0  1
 R62  Var_02    C9   C21  C2   C4     15.67  30.0  1
 R62  Var_03    N1   C9   C6   C5   -168.99  30.0  1
 R62  Var_04    C21  C2   C4   C5    -46.33  30.0  1
 R62  Var_05    C2   C4   C5   C6     63.17  30.0  1
 R62  Var_06    O1   C17  C16  C15   177.00  30.0  2
 R62  Var_07    H1   C1   C2   C4    -57.09  30.0  3
 R62  Var_08    H4   C3   C2   C4     60.67  30.0  3
 R62  Var_09    H14  C8   C6   C5     61.25  30.0  3
 R62  Var_10    H13  C7   C6   C5     62.48  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
 R62  plan-1  C14  0.020
 R62  plan-1  C11  0.020
 R62  plan-1  C12  0.020
 R62  plan-1  C13  0.020
 R62  plan-1  C15  0.020
 R62  plan-1  C16  0.020
 R62  plan-1  C17  0.020
 R62  plan-1  C18  0.020
 R62  plan-1  C19  0.020
 R62  plan-1  H18  0.020
 R62  plan-1  H19  0.020
 R62  plan-1  H20  0.020
 R62  plan-1  H17  0.020
 R62  plan-2  C6   0.020
 R62  plan-2  C11  0.020
 R62  plan-2  C9   0.020
 R62  plan-2  C10  0.020
 R62  plan-2  C12  0.020
 R62  plan-2  N1   0.020
 R62  plan-2  N2   0.020
 R62  plan-2  C2   0.020
 R62  plan-2  C20  0.020
 R62  plan-2  C21  0.020
 R62  plan-2  H21  0.020
 R62  plan-3  C16  0.020
 R62  plan-3  C17  0.020
 R62  plan-3  O1   0.020
 R62  plan-3  O2   0.020

