# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 10:36:24 2020
#   Inital geometry file: a 80 line input string
#   Ligand name: 4-pyridin-3-ylpyrrolo[1,2-a]quinoxaline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: c1ccc2n3cccc3c(nc2c1)c4cccnc4
#
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
 7M5  7M5  4-pyridin-3-ylpyrrolo[1,2-a]quinoxaline  ligand  30  19  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7M5
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
 7M5  C11  C  CR66  0   0.171   1.5626   1.0735   0.0781
 7M5  C12  C  CR16  0  -0.329   2.3423   2.2348   0.1536
 7M5  C14  C  CR16  0  -0.256   3.7185   2.1629   0.1660
 7M5  C16  C  CR16  0  -0.260   4.3501   0.9192   0.1058
 7M5  C18  C  CR16  0  -0.324   3.6079  -0.2431   0.0317
 7M5  C20  C  CR66  0   0.405   2.2169  -0.1685   0.0148
 7M5  C21  C  CR6   0  -0.052  -1.9995   0.3133   0.0312
 7M5  C22  C  CR16  0  -0.193  -2.8563  -0.5079   0.7567
 7M5  N28  N  N     0  -0.400  -3.8654   1.6276  -0.7048
 7M5  C29  C  CR16  0  -0.070  -2.5667   1.3731  -0.6773
 7M5  C26  C  CR16  0  -0.062  -4.6718   0.8325  -0.0085
 7M5  C24  C  CR16  0  -0.317  -4.2159  -0.2429   0.7373
 7M5  C09  C  CR6   0   0.152  -0.5360   0.1334   0.0179
 7M5  C06  C  CR56  0   0.361   0.0247  -1.1759  -0.0908
 7M5  C07  C  CR15  0  -0.409  -0.4977  -2.4475  -0.2486
 7M5  C02  C  CR15  0  -0.339   0.5893  -3.3330  -0.3160
 7M5  C03  C  CR15  0  -0.050   1.7488  -2.5973  -0.2078
 7M5  N05  N  N     0  -0.595   1.4074  -1.2914  -0.0749
 7M5  N10  N  N     0  -0.440   0.1943   1.2000   0.0837
 7M5  H1   H  HCR6  0   0.266   1.8333   3.1889   0.2041
 7M5  H2   H  HCR6  0   0.264   4.3092   3.0669   0.2254
 7M5  H3   H  HCR6  0   0.269   5.4299   0.8584   0.1162
 7M5  H4   H  HCR6  0   0.283   4.1133  -1.1982  -0.0147
 7M5  H5   H  HCR6  0   0.280  -2.4714  -1.3270   1.3498
 7M5  H6   H  HCR6  0   0.265  -1.9279   2.0333  -1.2534
 7M5  H7   H  HCR6  0   0.271  -5.7300   1.0653  -0.0424
 7M5  H8   H  HCR6  0   0.278  -4.9099  -0.8536   1.2974
 7M5  H9   H  HCR5  0   0.268  -1.5416  -2.7043  -0.3219
 7M5  H10  H  HCR5  0   0.264   0.5417  -4.4033  -0.4369
 7M5  H11  H  HCR5  0   0.299   2.7749  -2.9226  -0.2236

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
 7M5  C12  C14  aromatic  1.378  0.020  1.378
 7M5  C12  C11  aromatic  1.401  0.020  1.401
 7M5  N28  C29  aromatic  1.324  0.020  1.324
 7M5  N28  C26  aromatic  1.329  0.020  1.329
 7M5  C14  C16  aromatic  1.396  0.020  1.396
 7M5  C29  C21  aromatic  1.395  0.020  1.395
 7M5  C26  C24  aromatic  1.386  0.020  1.386
 7M5  N10  C11  aromatic  1.374  0.020  1.374
 7M5  N10  C09  aromatic  1.294  0.020  1.294
 7M5  C11  C20  aromatic  1.405  0.020  1.405
 7M5  C21  C09  single    1.475  0.020  1.475
 7M5  C21  C22  aromatic  1.391  0.020  1.391
 7M5  C24  C22  aromatic  1.385  0.020  1.385
 7M5  C16  C18  aromatic  1.381  0.020  1.381
 7M5  C09  C06  aromatic  1.428  0.020  1.428
 7M5  C20  C18  aromatic  1.393  0.020  1.393
 7M5  C20  N05  aromatic  1.387  0.020  1.387
 7M5  C06  N05  aromatic  1.388  0.020  1.388
 7M5  C06  C07  aromatic  1.384  0.020  1.384
 7M5  N05  C03  aromatic  1.356  0.020  1.356
 7M5  C07  C02  aromatic  1.404  0.020  1.404
 7M5  C03  C02  aromatic  1.377  0.020  1.377
 7M5  C12  H1   single    0.930  0.020  1.080
 7M5  C14  H2   single    0.930  0.020  1.080
 7M5  C16  H3   single    0.930  0.020  1.080
 7M5  C18  H4   single    0.930  0.020  1.080
 7M5  C22  H5   single    0.930  0.020  1.080
 7M5  C29  H6   single    0.930  0.020  1.080
 7M5  C26  H7   single    0.930  0.020  1.080
 7M5  C24  H8   single    0.930  0.020  1.080
 7M5  C07  H9   single    0.930  0.020  1.080
 7M5  C02  H10  single    0.930  0.020  1.080
 7M5  C03  H11  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
 7M5  N10  C11  C20  123.03  3.000
 7M5  C20  C11  C12  118.42  3.000
 7M5  N10  C11  C12  118.54  3.000
 7M5  H1   C12  C14  121.00  3.000
 7M5  H1   C12  C11  118.13  3.000
 7M5  C14  C12  C11  120.87  3.000
 7M5  H2   C14  C16  119.99  3.000
 7M5  H2   C14  C12  120.16  3.000
 7M5  C16  C14  C12  119.85  3.000
 7M5  H3   C16  C18  119.33  3.000
 7M5  H3   C16  C14  120.08  3.000
 7M5  C18  C16  C14  120.59  3.000
 7M5  H4   C18  C20  120.89  3.000
 7M5  H4   C18  C16  119.63  3.000
 7M5  C20  C18  C16  119.49  3.000
 7M5  N05  C20  C18  122.69  3.000
 7M5  N05  C20  C11  116.53  3.000
 7M5  C18  C20  C11  120.77  3.000
 7M5  C09  C21  C29  119.44  3.000
 7M5  C09  C21  C22  122.96  3.000
 7M5  C29  C21  C22  117.57  3.000
 7M5  H5   C22  C24  120.10  3.000
 7M5  H5   C22  C21  120.91  3.000
 7M5  C24  C22  C21  118.96  3.000
 7M5  C26  N28  C29  117.99  3.000
 7M5  H6   C29  N28  116.74  3.000
 7M5  H6   C29  C21  119.52  3.000
 7M5  N28  C29  C21  123.74  3.000
 7M5  H7   C26  C24  120.30  3.000
 7M5  H7   C26  N28  116.58  3.000
 7M5  C24  C26  N28  123.12  3.000
 7M5  H8   C24  C26  120.40  3.000
 7M5  H8   C24  C22  120.98  3.000
 7M5  C26  C24  C22  118.61  3.000
 7M5  N10  C09  C06  122.53  3.000
 7M5  C06  C09  C21  120.14  3.000
 7M5  N10  C09  C21  117.32  3.000
 7M5  N05  C06  C07  107.52  3.000
 7M5  C07  C06  C09  134.66  3.000
 7M5  N05  C06  C09  117.81  3.000
 7M5  H9   C07  C02  126.63  3.000
 7M5  H9   C07  C06  126.33  3.000
 7M5  C02  C07  C06  107.03  3.000
 7M5  H10  C02  C03  125.18  3.000
 7M5  H10  C02  C07  126.69  3.000
 7M5  C03  C02  C07  108.13  3.000
 7M5  H11  C03  N05  122.16  3.000
 7M5  H11  C03  C02  129.78  3.000
 7M5  N05  C03  C02  108.07  3.000
 7M5  C03  N05  C06  109.26  3.000
 7M5  C03  N05  C20  129.71  3.000
 7M5  C06  N05  C20  120.99  3.000
 7M5  C09  N10  C11  119.06  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
 7M5  CONST_01  C16  C14  C12  C11    0.00  0.0  0
 7M5  CONST_02  C21  C09  N10  C11  180.00  0.0  0
 7M5  CONST_03  C06  C09  N10  C11    0.00  0.0  0
 7M5  CONST_04  C16  C18  C20  C11    0.00  0.0  0
 7M5  CONST_05  C06  N05  C20  C11    0.00  0.0  0
 7M5  CONST_06  C03  N05  C20  C11  180.00  0.0  0
 7M5  CONST_07  C18  C16  C14  C12    0.00  0.0  0
 7M5  CONST_08  C09  N10  C11  C12  180.00  0.0  0
 7M5  CONST_09  C18  C20  C11  C12    0.00  0.0  0
 7M5  CONST_10  N05  C20  C11  C12  180.00  0.0  0
 7M5  CONST_11  N10  C11  C12  C14  180.00  0.0  0
 7M5  CONST_12  C20  C11  C12  C14    0.00  0.0  0
 7M5  CONST_13  C20  C18  C16  C14    0.00  0.0  0
 7M5  CONST_14  N05  C20  C18  C16  180.00  0.0  0
 7M5  CONST_15  N10  C11  C20  C18  180.00  0.0  0
 7M5  CONST_16  C06  N05  C20  C18  180.00  0.0  0
 7M5  CONST_17  C03  N05  C20  C18    0.00  0.0  0
 7M5  CONST_18  C09  N10  C11  C20    0.00  0.0  0
 7M5  CONST_19  C09  C06  N05  C20    0.00  0.0  0
 7M5  CONST_20  C07  C06  N05  C20  180.00  0.0  0
 7M5  CONST_21  C02  C03  N05  C20  180.00  0.0  0
 7M5  CONST_22  C26  N28  C29  C21    0.00  0.0  0
 7M5  CONST_23  N05  C06  C09  C21  180.00  0.0  0
 7M5  CONST_24  C07  C06  C09  C21    0.00  0.0  0
 7M5  CONST_25  C26  C24  C22  C21    0.00  0.0  0
 7M5  CONST_26  N28  C29  C21  C22    0.00  0.0  0
 7M5  CONST_29  N28  C26  C24  C22    0.00  0.0  0
 7M5  CONST_30  C09  C21  C29  N28  180.00  0.0  0
 7M5  CONST_31  C24  C26  N28  C29    0.00  0.0  0
 7M5  CONST_34  C24  C22  C21  C29    0.00  0.0  0
 7M5  CONST_35  C09  C21  C22  C24  180.00  0.0  0
 7M5  CONST_36  C03  N05  C06  C09  180.00  0.0  0
 7M5  CONST_37  C02  C07  C06  C09  180.00  0.0  0
 7M5  CONST_38  C02  C03  N05  C06    0.00  0.0  0
 7M5  CONST_39  C03  C02  C07  C06    0.00  0.0  0
 7M5  CONST_40  N10  C09  C06  C07  180.00  0.0  0
 7M5  CONST_41  C03  N05  C06  C07    0.00  0.0  0
 7M5  CONST_42  N05  C03  C02  C07    0.00  0.0  0
 7M5  CONST_43  N05  C06  C07  C02    0.00  0.0  0
 7M5  CONST_44  N10  C11  C20  N05    0.00  0.0  0
 7M5  CONST_45  N10  C09  C06  N05    0.00  0.0  0
 7M5  CONST_46  H2   C14  C12  C11  180.00  0.0  0
 7M5  CONST_47  H4   C18  C20  C11  180.00  0.0  0
 7M5  CONST_48  H3   C16  C14  C12  180.00  0.0  0
 7M5  CONST_49  H1   C12  C14  C16  180.00  0.0  0
 7M5  CONST_50  H11  C03  N05  C20    0.00  0.0  0
 7M5  CONST_51  H8   C24  C22  C21  180.00  0.0  0
 7M5  CONST_52  H6   C29  C21  C22  180.00  0.0  0
 7M5  CONST_53  H7   C26  C24  C22  180.00  0.0  0
 7M5  CONST_54  H5   C22  C21  C29  180.00  0.0  0
 7M5  CONST_55  H9   C07  C06  C09    0.00  0.0  0
 7M5  CONST_56  H10  C02  C07  C06  180.00  0.0  0

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
 7M5  plan-1  C21  0.020
 7M5  plan-1  C22  0.020
 7M5  plan-1  N28  0.020
 7M5  plan-1  C29  0.020
 7M5  plan-1  C26  0.020
 7M5  plan-1  C24  0.020
 7M5  plan-1  C09  0.020
 7M5  plan-1  H5   0.020
 7M5  plan-1  H6   0.020
 7M5  plan-1  H7   0.020
 7M5  plan-1  H8   0.020
 7M5  plan-2  C11  0.020
 7M5  plan-2  C12  0.020
 7M5  plan-2  C14  0.020
 7M5  plan-2  C16  0.020
 7M5  plan-2  C18  0.020
 7M5  plan-2  C20  0.020
 7M5  plan-2  C21  0.020
 7M5  plan-2  C09  0.020
 7M5  plan-2  C06  0.020
 7M5  plan-2  C07  0.020
 7M5  plan-2  C02  0.020
 7M5  plan-2  C03  0.020
 7M5  plan-2  N05  0.020
 7M5  plan-2  N10  0.020
 7M5  plan-2  H1   0.020
 7M5  plan-2  H2   0.020
 7M5  plan-2  H3   0.020
 7M5  plan-2  H4   0.020
 7M5  plan-2  H9   0.020
 7M5  plan-2  H10  0.020
 7M5  plan-2  H11  0.020

