# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 10:37:57 2020
#   Inital geometry file: a 87 line input string
#   Ligand name: (4~{R})-4-pyridin-3-yl-4,5-dihydropyrrolo[1,2-a]quinoxaline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N1[C@H](c2cccnc2)c3cccn3c4ccccc14
#
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
 7M2  7M2  (4~{R})-4-pyridin-3-yl-4,5-dihydropyrrolo[1,2-a]quinoxaline  ligand  32  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_7M2
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
 7M2  N18  N  N     0  -0.400   2.5113   1.6910  -1.3115
 7M2  C19  C  CR16  0  -0.098   1.5633   1.1334  -0.5695
 7M2  C17  C  CR16  0  -0.073   3.7677   1.3065  -1.1165
 7M2  C16  C  CR16  0  -0.314   4.1287   0.3575  -0.1730
 7M2  C15  C  CR16  0  -0.196   3.1301  -0.2162   0.5977
 7M2  C14  C  CR6   0   0.081   1.8097   0.1673   0.4025
 7M2  C02  C  CR16  0  -0.298   0.6997  -0.4765   1.2198
 7M2  N01  N  NR16  0  -0.654  -0.3164   0.4449   1.6812
 7M2  C03  C  CR56  0   0.377   0.0301  -1.5728   0.4545
 7M2  C13  C  CR66  0   0.274  -1.3592   0.8029   0.8535
 7M2  C08  C  CR66  0   0.363  -1.8053  -0.0919  -0.1310
 7M2  N07  N  N     0  -0.581  -1.1340  -1.3202  -0.2197
 7M2  C09  C  CR16  0  -0.338  -2.8671   0.2416  -0.9574
 7M2  C06  C  CR15  0  -0.073  -1.5206  -2.4513  -0.8906
 7M2  C05  C  CR15  0  -0.350  -0.5908  -3.4246  -0.6456
 7M2  C04  C  CR15  0  -0.411   0.3962  -2.8680   0.2108
 7M2  C10  C  CR16  0  -0.280  -3.5172   1.4586  -0.8062
 7M2  C11  C  CR16  0  -0.259  -3.0917   2.3453   0.1734
 7M2  C12  C  CR16  0  -0.351  -2.0186   2.0242   0.9896
 7M2  H1   H  HCR6  0   0.256   0.5535   1.4809  -0.7620
 7M2  H2   H  HCR6  0   0.265   4.5215   1.7773  -1.7376
 7M2  H3   H  HCR6  0   0.273   5.1658   0.0802  -0.0437
 7M2  H4   H  HCR6  0   0.271   3.3756  -0.9574   1.3496
 7M2  H5   H  HCR6  0   0.297   1.1673  -0.9215   2.1018
 7M2  H6   H  HNR6  0   0.390   0.0321   1.1869   2.2687
 7M2  H7   H  HCR6  0   0.273  -3.1970  -0.4461  -1.7251
 7M2  H8   H  HCR5  0   0.284  -2.4311  -2.4873  -1.4643
 7M2  H9   H  HCR5  0   0.249  -0.6200  -4.4312  -1.0312
 7M2  H10  H  HCR5  0   0.249   1.2763  -3.3582   0.5971
 7M2  H11  H  HCR6  0   0.255  -4.3465   1.7079  -1.4536
 7M2  H12  H  HCR6  0   0.256  -3.5864   3.2995   0.2981
 7M2  H13  H  HCR6  0   0.264  -1.6793   2.7240   1.7440

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
 7M2  C12  C11  aromatic  1.386  0.020  1.386
 7M2  C12  C13  aromatic  1.395  0.020  1.395
 7M2  C11  C10  aromatic  1.388  0.020  1.388
 7M2  N18  C19  aromatic  1.327  0.020  1.327
 7M2  N18  C17  aromatic  1.328  0.020  1.328
 7M2  C19  C14  aromatic  1.392  0.020  1.392
 7M2  N01  C13  single    1.379  0.020  1.379
 7M2  N01  C02  single    1.447  0.020  1.447
 7M2  C17  C16  aromatic  1.386  0.020  1.386
 7M2  C13  C08  aromatic  1.403  0.020  1.403
 7M2  C10  C09  aromatic  1.388  0.020  1.388
 7M2  C14  C02  single    1.521  0.020  1.521
 7M2  C14  C15  aromatic  1.389  0.020  1.389
 7M2  C02  C03  single    1.495  0.020  1.495
 7M2  C16  C15  aromatic  1.386  0.020  1.386
 7M2  C08  C09  aromatic  1.386  0.020  1.386
 7M2  C08  N07  aromatic  1.403  0.020  1.403
 7M2  C03  N07  aromatic  1.369  0.020  1.369
 7M2  C03  C04  aromatic  1.368  0.020  1.368
 7M2  N07  C06  aromatic  1.371  0.020  1.371
 7M2  C04  C05  aromatic  1.420  0.020  1.420
 7M2  C06  C05  aromatic  1.368  0.020  1.368
 7M2  C19  H1   single    0.930  0.020  1.080
 7M2  C17  H2   single    0.930  0.020  1.080
 7M2  C16  H3   single    0.930  0.020  1.080
 7M2  C15  H4   single    0.930  0.020  1.080
 7M2  C02  H5   single    0.970  0.020  1.090
 7M2  N01  H6   single    0.890  0.020  1.040
 7M2  C09  H7   single    0.930  0.020  1.080
 7M2  C06  H8   single    0.930  0.020  1.080
 7M2  C05  H9   single    0.930  0.020  1.080
 7M2  C04  H10  single    0.930  0.020  1.080
 7M2  C10  H11  single    0.930  0.020  1.080
 7M2  C11  H12  single    0.930  0.020  1.080
 7M2  C12  H13  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
 7M2  C17  N18  C19  118.17  3.000
 7M2  H1   C19  C14  120.72  3.000
 7M2  H1   C19  N18  115.54  3.000
 7M2  C14  C19  N18  123.75  3.000
 7M2  H2   C17  C16  120.41  3.000
 7M2  H2   C17  N18  116.60  3.000
 7M2  C16  C17  N18  122.99  3.000
 7M2  H3   C16  C15  121.23  3.000
 7M2  H3   C16  C17  120.45  3.000
 7M2  C15  C16  C17  118.32  3.000
 7M2  H4   C15  C14  120.10  3.000
 7M2  H4   C15  C16  120.38  3.000
 7M2  C14  C15  C16  119.52  3.000
 7M2  C02  C14  C15  120.09  3.000
 7M2  C15  C14  C19  117.26  3.000
 7M2  C02  C14  C19  122.64  3.000
 7M2  H5   C02  C03  107.82  3.000
 7M2  H5   C02  N01  107.60  3.000
 7M2  C03  C02  N01  108.39  3.000
 7M2  H5   C02  C14  107.07  3.000
 7M2  C03  C02  C14  111.22  3.000
 7M2  N01  C02  C14  114.47  3.000
 7M2  H6   N01  C13  114.83  3.000
 7M2  H6   N01  C02  114.30  3.000
 7M2  C13  N01  C02  120.34  3.000
 7M2  C04  C03  N07  108.34  3.000
 7M2  C04  C03  C02  131.73  3.000
 7M2  N07  C03  C02  119.84  3.000
 7M2  C12  C13  C08  118.47  3.000
 7M2  C08  C13  N01  119.74  3.000
 7M2  C12  C13  N01  121.77  3.000
 7M2  C09  C08  N07  122.65  3.000
 7M2  N07  C08  C13  116.79  3.000
 7M2  C09  C08  C13  120.56  3.000
 7M2  C06  N07  C08  128.22  3.000
 7M2  C06  N07  C03  109.19  3.000
 7M2  C08  N07  C03  122.51  3.000
 7M2  H7   C09  C10  119.45  3.000
 7M2  H7   C09  C08  120.23  3.000
 7M2  C10  C09  C08  120.31  3.000
 7M2  H8   C06  C05  130.26  3.000
 7M2  H8   C06  N07  121.79  3.000
 7M2  C05  C06  N07  107.92  3.000
 7M2  H9   C05  C04  126.89  3.000
 7M2  H9   C05  C06  125.56  3.000
 7M2  C04  C05  C06  107.54  3.000
 7M2  H10  C04  C05  127.20  3.000
 7M2  H10  C04  C03  125.79  3.000
 7M2  C05  C04  C03  107.01  3.000
 7M2  H11  C10  C11  120.69  3.000
 7M2  H11  C10  C09  119.75  3.000
 7M2  C11  C10  C09  119.57  3.000
 7M2  H12  C11  C12  119.37  3.000
 7M2  H12  C11  C10  120.30  3.000
 7M2  C12  C11  C10  120.32  3.000
 7M2  H13  C12  C11  120.19  3.000
 7M2  H13  C12  C13  119.05  3.000
 7M2  C11  C12  C13  120.76  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
 7M2  CONST_01  C15  C14  C19  N18     0.00   0.0  0
 7M2  CONST_02  C15  C16  C17  N18     0.00   0.0  0
 7M2  CONST_03  C16  C17  N18  C19     0.00   0.0  0
 7M2  CONST_04  C16  C15  C14  C19     0.00   0.0  0
 7M2  CONST_05  C14  C19  N18  C17     0.00   0.0  0
 7M2  CONST_06  C14  C15  C16  C17     0.00   0.0  0
 7M2  CONST_07  C13  C08  N07  C03     0.00   0.0  0
 7M2  CONST_08  C09  C08  N07  C03   180.00   0.0  0
 7M2  CONST_09  C05  C06  N07  C03     0.00   0.0  0
 7M2  CONST_10  C06  C05  C04  C03     0.00   0.0  0
 7M2  CONST_11  C10  C11  C12  C13     0.00   0.0  0
 7M2  CONST_12  C10  C09  C08  C13     0.00   0.0  0
 7M2  CONST_13  C06  N07  C08  C13   180.00   0.0  0
 7M2  CONST_14  C11  C12  C13  C08     0.00   0.0  0
 7M2  CONST_15  C11  C10  C09  C08     0.00   0.0  0
 7M2  CONST_16  C04  C03  N07  C08   180.00   0.0  0
 7M2  CONST_17  C05  C06  N07  C08   180.00   0.0  0
 7M2  CONST_18  C12  C13  C08  N07   180.00   0.0  0
 7M2  CONST_19  C10  C09  C08  N07   180.00   0.0  0
 7M2  CONST_20  C05  C04  C03  N07     0.00   0.0  0
 7M2  CONST_21  C04  C05  C06  N07     0.00   0.0  0
 7M2  CONST_22  C12  C11  C10  C09     0.00   0.0  0
 7M2  CONST_23  C12  C13  C08  C09     0.00   0.0  0
 7M2  CONST_24  C06  N07  C08  C09     0.00   0.0  0
 7M2  CONST_25  C04  C03  N07  C06     0.00   0.0  0
 7M2  CONST_26  C02  C14  C19  N18   180.00   0.0  0
 7M2  CONST_27  C02  C14  C15  C16   180.00   0.0  0
 7M2  CONST_28  H3   C16  C17  N18   180.00   0.0  0
 7M2  CONST_29  H2   C17  N18  C19   180.00   0.0  0
 7M2  CONST_30  H4   C15  C14  C19   180.00   0.0  0
 7M2  CONST_31  H1   C19  N18  C17   180.00   0.0  0
 7M2  CONST_32  H10  C04  C03  C02     0.00   0.0  0
 7M2  CONST_33  H13  C12  C13  N01     0.00   0.0  0
 7M2  CONST_34  H8   C06  N07  C03   180.00   0.0  0
 7M2  CONST_35  H9   C05  C04  C03   180.00   0.0  0
 7M2  CONST_36  H12  C11  C12  C13   180.00   0.0  0
 7M2  CONST_37  H7   C09  C08  C13   180.00   0.0  0
 7M2  CONST_38  H11  C10  C09  C08   180.00   0.0  0
 7M2  Var_01    C12  C13  N01  C02  -153.17  30.0  1

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
 7M2  chir_01  C02  N01  C14  C03  positiv

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
 7M2  plan-1  N18  0.020
 7M2  plan-1  C19  0.020
 7M2  plan-1  C17  0.020
 7M2  plan-1  C16  0.020
 7M2  plan-1  C15  0.020
 7M2  plan-1  C14  0.020
 7M2  plan-1  C02  0.020
 7M2  plan-1  H1   0.020
 7M2  plan-1  H2   0.020
 7M2  plan-1  H3   0.020
 7M2  plan-1  H4   0.020
 7M2  plan-2  C02  0.020
 7M2  plan-2  C03  0.020
 7M2  plan-2  C08  0.020
 7M2  plan-2  N07  0.020
 7M2  plan-2  C06  0.020
 7M2  plan-2  C05  0.020
 7M2  plan-2  C04  0.020
 7M2  plan-2  H8   0.020
 7M2  plan-2  H9   0.020
 7M2  plan-2  H10  0.020
 7M2  plan-3  N01  0.020
 7M2  plan-3  C13  0.020
 7M2  plan-3  C08  0.020
 7M2  plan-3  N07  0.020
 7M2  plan-3  C09  0.020
 7M2  plan-3  C10  0.020
 7M2  plan-3  C11  0.020
 7M2  plan-3  C12  0.020
 7M2  plan-3  H7   0.020
 7M2  plan-3  H11  0.020
 7M2  plan-3  H12  0.020
 7M2  plan-3  H13  0.020

