# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 13:56:02 2020
#   Inital geometry file: a 121 line input string
#   Ligand name: 2-[[(3~{S})-3-cyclopropyl-4-ethanoyl-2,3-dihydroquinoxalin-1-yl]methyl]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N1[C@H](CN(Cc2ccccc2C(O)=O)c3ccccc13)C4CC4
#
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
 D7Q  D7Q  '2-[[(3~{S})-3-cyclopropyl-4-ethanoyl-2,3-dihydroquinoxalin-1-yl]methyl]benzoic acid'  ligand  48  26  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_D7Q
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
 D7Q  C10  C  CH2   0  -0.341  -0.0822   0.9465   0.2937
 D7Q  C17  C  CR6   0   0.087   2.4651  -0.6431  -0.2521
 D7Q  C20  C  CR16  0  -0.228   3.2275   0.0241  -2.4569
 D7Q  C22  C  CR16  0  -0.255   4.5381   0.0834  -2.0088
 D7Q  C24  C  CR16  0  -0.251   4.8150  -0.2217  -0.6878
 D7Q  C26  C  CR6   0  -0.093   3.7968  -0.5981   0.1910
 D7Q  C01  C  CH3   0  -0.812  -2.2943   1.3099  -3.2677
 D7Q  C05  C  C     0   0.503  -2.6144   0.2419  -2.2492
 D7Q  O06  O  O     0  -0.483  -3.2910  -0.7266  -2.5525
 D7Q  N07  N  NT    0  -0.550  -2.1044   0.3975  -0.9926
 D7Q  C08  C  CH1   0  -0.125  -1.1822   1.4821  -0.6341
 D7Q  N13  N  NT    0  -0.523   0.0541  -0.4986   0.1596
 D7Q  C14  C  CH2   0  -0.341   1.3086  -1.0207   0.6517
 D7Q  C18  C  CR16  0  -0.287   2.2098  -0.3286  -1.5845
 D7Q  C27  C  C     0   0.489   4.1677  -1.0138   1.5682
 D7Q  O28  O  OH1   0  -0.589   5.2598  -0.4039   2.0113
 D7Q  O30  O  O     0  -0.434   3.5644  -1.8323   2.2203
 D7Q  C31  C  CR6   0   0.350  -1.1265  -1.1264   0.5559
 D7Q  C32  C  CR16  0  -0.369  -1.2306  -2.1550   1.4887
 D7Q  C34  C  CR16  0  -0.253  -2.4790  -2.6720   1.8143
 D7Q  C36  C  CR16  0  -0.287  -3.6312  -2.1440   1.2521
 D7Q  C38  C  CR16  0  -0.289  -3.5368  -1.1032   0.3358
 D7Q  C40  C  CR6   0   0.294  -2.2940  -0.6131  -0.0254
 D7Q  C41  C  CH1   0  -0.231  -1.9464   2.6617  -0.0746
 D7Q  C43  C  CH2   0  -0.497  -1.3590   3.6209   0.9152
 D7Q  C46  C  CH2   0  -0.485  -2.4599   2.6924   1.3303
 D7Q  H1   H  HCH2  0   0.282   0.8579   1.4253   0.0222
 D7Q  H2   H  HCH2  0   0.246  -0.2719   1.1989   1.3450
 D7Q  H3   H  HCR6  0   0.265   2.9922   0.2547  -3.4877
 D7Q  H4   H  HCR6  0   0.265   5.3397   0.3607  -2.6800
 D7Q  H5   H  HCR6  0   0.269   5.8398  -0.1864  -0.3448
 D7Q  H6   H  HCH3  0   0.272  -1.2604   1.2215  -3.6076
 D7Q  H7   H  HCH3  0   0.276  -2.9403   1.1719  -4.1311
 D7Q  H8   H  HCH3  0   0.264  -2.4306   2.3227  -2.8921
 D7Q  H9   H  HCH1  0   0.279  -0.6865   1.8012  -1.5501
 D7Q  H10  H  HCH2  0   0.278   1.2450  -2.1099   0.6789
 D7Q  H11  H  HCH2  0   0.241   1.4944  -0.6958   1.6810
 D7Q  H12  H  HCR6  0   0.262   1.1887  -0.3589  -1.9412
 D7Q  H13  H  HOH1  0   0.488   5.4946  -0.7466   2.8867
 D7Q  H14  H  HCR6  0   0.268  -0.3511  -2.5572   1.9728
 D7Q  H15  H  HCR6  0   0.255  -2.5450  -3.4791   2.5322
 D7Q  H16  H  HCR6  0   0.252  -4.6024  -2.5355   1.5233
 D7Q  H17  H  HCR6  0   0.258  -4.4325  -0.6800  -0.0970
 D7Q  H18  H  HCH1  0   0.264  -2.6039   3.1181  -0.8075
 D7Q  H19  H  HCH2  0   0.253  -0.3648   3.4357   1.3028
 D7Q  H20  H  HCH2  0   0.260  -1.5889   4.6709   0.7895
 D7Q  H21  H  HCH2  0   0.258  -3.4479   3.1015   1.4956
 D7Q  H22  H  HCH2  0   0.247  -2.2106   1.8736   1.9938

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
 D7Q  C01  C05  single    1.510  0.020  1.510
 D7Q  C43  C41  single    1.498  0.020  1.498
 D7Q  C43  C46  single    1.499  0.020  1.499
 D7Q  C38  C36  aromatic  1.390  0.020  1.390
 D7Q  C38  C40  aromatic  1.384  0.020  1.384
 D7Q  O06  C05  double    1.220  0.020  1.220
 D7Q  C36  C34  aromatic  1.386  0.020  1.386
 D7Q  C05  N07  single    1.365  0.020  1.365
 D7Q  C41  C46  single    1.496  0.020  1.496
 D7Q  C41  C08  single    1.513  0.020  1.513
 D7Q  N07  C40  single    1.412  0.020  1.412
 D7Q  N07  C08  single    1.468  0.020  1.468
 D7Q  C40  C31  aromatic  1.402  0.020  1.402
 D7Q  C34  C32  aromatic  1.390  0.020  1.390
 D7Q  C08  C10  single    1.535  0.020  1.535
 D7Q  C31  C32  aromatic  1.392  0.020  1.392
 D7Q  C31  N13  single    1.395  0.020  1.395
 D7Q  C10  N13  single    1.458  0.020  1.458
 D7Q  N13  C14  single    1.445  0.020  1.445
 D7Q  C14  C17  single    1.515  0.020  1.515
 D7Q  C18  C17  aromatic  1.393  0.020  1.393
 D7Q  C18  C20  aromatic  1.386  0.020  1.386
 D7Q  C17  C26  aromatic  1.404  0.020  1.404
 D7Q  C20  C22  aromatic  1.386  0.020  1.386
 D7Q  O30  C27  double    1.208  0.020  1.208
 D7Q  C26  C27  single    1.486  0.020  1.486
 D7Q  C26  C24  aromatic  1.397  0.020  1.397
 D7Q  C27  O28  single    1.327  0.020  1.327
 D7Q  C22  C24  aromatic  1.384  0.020  1.384
 D7Q  C10  H1   single    0.970  0.020  1.090
 D7Q  C10  H2   single    0.970  0.020  1.090
 D7Q  C20  H3   single    0.930  0.020  1.080
 D7Q  C22  H4   single    0.930  0.020  1.080
 D7Q  C24  H5   single    0.930  0.020  1.080
 D7Q  C01  H6   single    0.970  0.020  1.090
 D7Q  C01  H7   single    0.970  0.020  1.090
 D7Q  C01  H8   single    0.970  0.020  1.090
 D7Q  C08  H9   single    0.970  0.020  1.090
 D7Q  C14  H10  single    0.970  0.020  1.090
 D7Q  C14  H11  single    0.970  0.020  1.090
 D7Q  C18  H12  single    0.930  0.020  1.080
 D7Q  O28  H13  single    0.850  0.020  0.980
 D7Q  C32  H14  single    0.930  0.020  1.080
 D7Q  C34  H15  single    0.930  0.020  1.080
 D7Q  C36  H16  single    0.930  0.020  1.080
 D7Q  C38  H17  single    0.930  0.020  1.080
 D7Q  C41  H18  single    0.970  0.020  1.090
 D7Q  C43  H19  single    0.970  0.020  1.090
 D7Q  C43  H20  single    0.970  0.020  1.090
 D7Q  C46  H21  single    0.970  0.020  1.090
 D7Q  C46  H22  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
 D7Q  H2   C10  H1   106.66  3.000
 D7Q  H2   C10  N13  109.40  3.000
 D7Q  H1   C10  N13  109.40  3.000
 D7Q  H2   C10  C08  112.01  3.000
 D7Q  H1   C10  C08  108.32  3.000
 D7Q  N13  C10  C08  110.93  3.000
 D7Q  C18  C17  C14  119.14  3.000
 D7Q  C18  C17  C26  117.94  3.000
 D7Q  C14  C17  C26  122.92  3.000
 D7Q  H3   C20  C18  119.61  3.000
 D7Q  H3   C20  C22  120.29  3.000
 D7Q  C18  C20  C22  120.10  3.000
 D7Q  H4   C22  C24  120.04  3.000
 D7Q  H4   C22  C20  120.73  3.000
 D7Q  C24  C22  C20  119.23  3.000
 D7Q  H5   C24  C26  120.01  3.000
 D7Q  H5   C24  C22  119.03  3.000
 D7Q  C26  C24  C22  120.94  3.000
 D7Q  C27  C26  C24  118.47  3.000
 D7Q  C24  C26  C17  120.10  3.000
 D7Q  C27  C26  C17  121.35  3.000
 D7Q  H8   C01  H7   108.52  3.000
 D7Q  H8   C01  H6   107.53  3.000
 D7Q  H7   C01  H6   107.76  3.000
 D7Q  H8   C01  C05  113.50  3.000
 D7Q  H7   C01  C05  108.66  3.000
 D7Q  H6   C01  C05  110.69  3.000
 D7Q  N07  C05  O06  121.78  3.000
 D7Q  N07  C05  C01  117.45  3.000
 D7Q  O06  C05  C01  120.76  3.000
 D7Q  C40  N07  C08  116.48  3.000
 D7Q  C08  N07  C05  122.94  3.000
 D7Q  C40  N07  C05  119.93  3.000
 D7Q  H9   C08  C41  108.21  3.000
 D7Q  H9   C08  N07  107.28  3.000
 D7Q  C41  C08  N07  110.43  3.000
 D7Q  H9   C08  C10  106.52  3.000
 D7Q  N07  C08  C10  109.87  3.000
 D7Q  C41  C08  C10  114.23  3.000
 D7Q  C31  N13  C14  118.39  3.000
 D7Q  C14  N13  C10  114.08  3.000
 D7Q  C31  N13  C10  109.94  3.000
 D7Q  H11  C14  H10  106.41  3.000
 D7Q  H11  C14  N13  111.10  3.000
 D7Q  H10  C14  N13  108.56  3.000
 D7Q  H11  C14  C17  110.92  3.000
 D7Q  H10  C14  C17  107.94  3.000
 D7Q  N13  C14  C17  111.68  3.000
 D7Q  H12  C18  C20  119.51  3.000
 D7Q  H12  C18  C17  118.82  3.000
 D7Q  C20  C18  C17  121.67  3.000
 D7Q  O30  C27  O28  122.83  3.000
 D7Q  O28  C27  C26  112.73  3.000
 D7Q  O30  C27  C26  124.43  3.000
 D7Q  H13  O28  C27  109.79  3.000
 D7Q  C40  C31  C32  119.09  3.000
 D7Q  C32  C31  N13  125.89  3.000
 D7Q  C40  C31  N13  114.98  3.000
 D7Q  H14  C32  C34  119.16  3.000
 D7Q  H14  C32  C31  120.91  3.000
 D7Q  C34  C32  C31  119.92  3.000
 D7Q  H15  C34  C36  120.16  3.000
 D7Q  H15  C34  C32  119.18  3.000
 D7Q  C36  C34  C32  120.65  3.000
 D7Q  H16  C36  C38  119.82  3.000
 D7Q  H16  C36  C34  120.44  3.000
 D7Q  C38  C36  C34  119.74  3.000
 D7Q  H17  C38  C40  120.06  3.000
 D7Q  H17  C38  C36  120.05  3.000
 D7Q  C40  C38  C36  119.89  3.000
 D7Q  C38  C40  C31  120.67  3.000
 D7Q  C31  C40  N07  115.76  3.000
 D7Q  C38  C40  N07  123.57  3.000
 D7Q  H18  C41  C46  114.68  3.000
 D7Q  H18  C41  C43  114.48  3.000
 D7Q  C46  C41  C43   60.07  3.000
 D7Q  H18  C41  C08  112.60  3.000
 D7Q  C46  C41  C08  122.46  3.000
 D7Q  C43  C41  C08  123.06  3.000
 D7Q  H20  C43  H19  113.73  3.000
 D7Q  H20  C43  C46  118.50  3.000
 D7Q  H19  C43  C46  117.99  3.000
 D7Q  H20  C43  C41  117.46  3.000
 D7Q  H19  C43  C41  119.13  3.000
 D7Q  C46  C43  C41   59.90  3.000
 D7Q  H22  C46  H21  113.73  3.000
 D7Q  H22  C46  C43  117.97  3.000
 D7Q  H21  C46  C43  118.61  3.000
 D7Q  H22  C46  C41  118.74  3.000
 D7Q  H21  C46  C41  117.68  3.000
 D7Q  C43  C46  C41   60.04  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
 D7Q  CONST_01  C22  C20  C18  C17     0.00   0.0  0
 D7Q  CONST_02  C22  C24  C26  C17     0.00   0.0  0
 D7Q  CONST_03  C26  C17  C18  C20     0.00   0.0  0
 D7Q  CONST_04  C26  C24  C22  C20     0.00   0.0  0
 D7Q  CONST_05  C18  C17  C26  C24     0.00   0.0  0
 D7Q  CONST_06  C18  C20  C22  C24     0.00   0.0  0
 D7Q  CONST_07  C36  C38  C40  C31     0.00   0.0  0
 D7Q  CONST_08  C36  C34  C32  C31     0.00   0.0  0
 D7Q  CONST_09  C38  C36  C34  C32     0.00   0.0  0
 D7Q  CONST_10  C38  C40  C31  C32     0.00   0.0  0
 D7Q  CONST_11  C40  C38  C36  C34     0.00   0.0  0
 D7Q  CONST_12  C40  C31  C32  C34     0.00   0.0  0
 D7Q  CONST_13  C14  C17  C18  C20   180.00   0.0  0
 D7Q  CONST_14  C27  C26  C24  C22   180.00   0.0  0
 D7Q  CONST_15  C14  C17  C26  C24   180.00   0.0  0
 D7Q  CONST_16  C27  C26  C17  C18   180.00   0.0  0
 D7Q  CONST_17  H3   C20  C18  C17   180.00   0.0  0
 D7Q  CONST_18  H5   C24  C26  C17   180.00   0.0  0
 D7Q  CONST_19  H12  C18  C20  C22   180.00   0.0  0
 D7Q  CONST_20  H4   C22  C24  C26   180.00   0.0  0
 D7Q  CONST_21  H17  C38  C40  N07     0.00   0.0  0
 D7Q  CONST_22  H14  C32  C31  N13     0.00   0.0  0
 D7Q  CONST_23  H15  C34  C32  C31   180.00   0.0  0
 D7Q  CONST_24  H16  C36  C34  C32   180.00   0.0  0
 D7Q  CONST_25  C40  N07  C05  C01   180.00   0.0  0
 D7Q  CONST_26  C08  N07  C05  C01     0.00   0.0  0
 D7Q  CONST_27  C40  N07  C05  O06     0.00   0.0  0
 D7Q  CONST_28  C08  N07  C05  O06   180.00   0.0  0
 D7Q  CONST_29  H13  O28  C27  C26   180.00   0.0  0
 D7Q  Var_01    C40  C31  N13  C10    50.08  30.0  1
 D7Q  Var_02    C46  C43  C41  C08  -111.36  30.0  1
 D7Q  Var_03    C38  C40  N07  C08   133.72  30.0  1
 D7Q  Var_04    C31  N13  C10  C08   -62.94  30.0  1
 D7Q  Var_05    C17  C14  N13  C10   -71.34  30.0  3
 D7Q  Var_06    N13  C14  C17  C26   157.06  30.0  2
 D7Q  Var_07    O30  C27  C26  C17    28.47  30.0  2
 D7Q  Var_08    H6   C01  C05  N07    74.57  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 D7Q  chir_01  C08  C41  N07  C10  positiv
 D7Q  chir_02  C41  C43  C46  C08  both

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
 D7Q  plan-1  C17  0.020
 D7Q  plan-1  C20  0.020
 D7Q  plan-1  C22  0.020
 D7Q  plan-1  C24  0.020
 D7Q  plan-1  C26  0.020
 D7Q  plan-1  C14  0.020
 D7Q  plan-1  C18  0.020
 D7Q  plan-1  C27  0.020
 D7Q  plan-1  H3   0.020
 D7Q  plan-1  H4   0.020
 D7Q  plan-1  H5   0.020
 D7Q  plan-1  H12  0.020
 D7Q  plan-2  N07  0.020
 D7Q  plan-2  N13  0.020
 D7Q  plan-2  C31  0.020
 D7Q  plan-2  C32  0.020
 D7Q  plan-2  C34  0.020
 D7Q  plan-2  C36  0.020
 D7Q  plan-2  C38  0.020
 D7Q  plan-2  C40  0.020
 D7Q  plan-2  H14  0.020
 D7Q  plan-2  H15  0.020
 D7Q  plan-2  H16  0.020
 D7Q  plan-2  H17  0.020
 D7Q  plan-3  C01  0.020
 D7Q  plan-3  C05  0.020
 D7Q  plan-3  O06  0.020
 D7Q  plan-3  N07  0.020
 D7Q  plan-3  C08  0.020
 D7Q  plan-3  C40  0.020
 D7Q  plan-4  C26  0.020
 D7Q  plan-4  C27  0.020
 D7Q  plan-4  O28  0.020
 D7Q  plan-4  O30  0.020
 D7Q  plan-4  H13  0.020

