# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 03:33:17 2020
#   Inital geometry file: a 93 line input string
#   Ligand name: 7-(pyrrolidin-1-ylmethyl)pyrrolo[1,2-a]quinoxalin-4(5H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1Nc2cc(CN3CCCC3)ccc2n4cccc14
#
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
 GJW  GJW  7-(pyrrolidin-1-ylmethyl)pyrrolo[1,2-a]quinoxalin-4(5H)-one  ligand  37  20  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_GJW
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
 GJW  C2    C  CR15  0  -0.046  -3.3512  -1.6201  -1.0518
 GJW  C4    C  CR56  0   0.183  -3.6254   0.2846   0.0681
 GJW  C6    C  CR66  0   0.356  -1.3610  -0.5865   0.0230
 GJW  C11   C  CR16  0  -0.293   0.9023  -1.3909   0.0158
 GJW  C12   C  CR6   0   0.102   1.3083  -0.3048   0.7931
 GJW  N22   N  NT    0  -0.422   3.6602  -0.3084   0.1285
 GJW  C23   C  CH2   0  -0.275   5.0545  -0.3511   0.5319
 GJW  C26   C  CH2   0  -0.274   3.5862   0.7724  -0.8390
 GJW  C1    C  CR15  0  -0.350  -4.6829  -1.2795  -1.1285
 GJW  N3    N  N     0  -0.595  -2.7103  -0.6692  -0.3247
 GJW  C5    C  CR15  0  -0.362  -4.8597  -0.0756  -0.4218
 GJW  C7    C  CR66  0   0.369  -0.9682   0.5082   0.7926
 GJW  N8    N  NR16  0  -0.750  -1.8995   1.4585   1.1732
 GJW  C9    C  CR6   0   0.505  -3.2267   1.4282   0.8614
 GJW  C10   C  CR16  0  -0.319  -0.4176  -1.5326  -0.3640
 GJW  C13   C  CR16  0  -0.405   0.3675   0.6375   1.1681
 GJW  O20   O  O     0  -0.469  -4.0033   2.2980   1.2266
 GJW  C21   C  CH2   0  -0.332   2.7425  -0.1747   1.2318
 GJW  C24   C  CH2   0  -0.466   5.8153  -0.1919  -0.7847
 GJW  C25   C  CH2   0  -0.465   4.8377   0.5786  -1.6981
 GJW  H2    H  HCR5  0   0.300  -2.8317  -2.4681  -1.4642
 GJW  H11   H  HCR6  0   0.254   1.6298  -2.1279  -0.2968
 GJW  H23   H  HCH2  0   0.192   5.3025   0.4765   1.2180
 GJW  H23A  H  HCH2  0   0.234   5.2833  -1.2840   1.0522
 GJW  H26   H  HCH2  0   0.235   2.6606   0.7261  -1.4156
 GJW  H26A  H  HCH2  0   0.193   3.6115   1.7565  -0.3397
 GJW  H1    H  HCR5  0   0.261  -5.4418  -1.8466  -1.6429
 GJW  H5    H  HCR5  0   0.263  -5.7774   0.4720  -0.2811
 GJW  HN8   H  HNR6  0   0.418  -1.5779   2.2428   1.7241
 GJW  H10   H  HCR6  0   0.282  -0.7110  -2.3851  -0.9621
 GJW  H13   H  HCR6  0   0.273   0.6657   1.4956   1.7601
 GJW  H21   H  HCH2  0   0.211   2.8748   0.7819   1.7666
 GJW  H21A  H  HCH2  0   0.254   2.9616  -0.9646   1.9574
 GJW  H24   H  HCH2  0   0.234   6.7585   0.3338  -0.6390
 GJW  H24A  H  HCH2  0   0.235   6.0526  -1.1665  -1.2118
 GJW  H25   H  HCH2  0   0.235   4.6068   0.0002  -2.5931
 GJW  H25A  H  HCH2  0   0.234   5.2412   1.5349  -2.0284

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
 GJW  C2   C1    aromatic  1.377  0.020  1.377
 GJW  C2   N3    aromatic  1.358  0.020  1.358
 GJW  C4   N3    aromatic  1.379  0.020  1.379
 GJW  C4   C5    aromatic  1.376  0.020  1.376
 GJW  C4   C9    single    1.448  0.020  1.448
 GJW  C6   N3    aromatic  1.396  0.020  1.396
 GJW  C6   C7    aromatic  1.395  0.020  1.395
 GJW  C6   C10   aromatic  1.391  0.020  1.391
 GJW  C11  C12   aromatic  1.396  0.020  1.396
 GJW  C11  C10   aromatic  1.381  0.020  1.381
 GJW  C12  C13   aromatic  1.383  0.020  1.383
 GJW  C12  C21   single    1.505  0.020  1.505
 GJW  N22  C23   single    1.452  0.020  1.452
 GJW  N22  C26   single    1.452  0.020  1.452
 GJW  N22  C21   single    1.441  0.020  1.441
 GJW  C23  C24   single    1.529  0.020  1.529
 GJW  C26  C25   single    1.530  0.020  1.530
 GJW  C1   C5    aromatic  1.407  0.020  1.407
 GJW  C7   N8    single    1.384  0.020  1.384
 GJW  C7   C13   aromatic  1.393  0.020  1.393
 GJW  N8   C9    single    1.364  0.020  1.364
 GJW  C9   O20   double    1.222  0.020  1.222
 GJW  C24  C25   single    1.544  0.020  1.544
 GJW  C2   H2    single    0.930  0.020  1.080
 GJW  C11  H11   single    0.930  0.020  1.080
 GJW  C23  H23   single    0.970  0.020  1.090
 GJW  C23  H23A  single    0.970  0.020  1.090
 GJW  C26  H26   single    0.970  0.020  1.090
 GJW  C26  H26A  single    0.970  0.020  1.090
 GJW  C1   H1    single    0.930  0.020  1.080
 GJW  C5   H5    single    0.930  0.020  1.080
 GJW  N8   HN8   single    0.860  0.020  1.020
 GJW  C10  H10   single    0.930  0.020  1.080
 GJW  C13  H13   single    0.930  0.020  1.080
 GJW  C21  H21   single    0.970  0.020  1.090
 GJW  C21  H21A  single    0.970  0.020  1.090
 GJW  C24  H24   single    0.970  0.020  1.090
 GJW  C24  H24A  single    0.970  0.020  1.090
 GJW  C25  H25   single    0.970  0.020  1.090
 GJW  C25  H25A  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
 GJW  H2    C2   N3   121.93  3.000
 GJW  H2    C2   C1   129.82  3.000
 GJW  N3    C2   C1   108.25  3.000
 GJW  C9    C4   C5   130.46  3.000
 GJW  C9    C4   N3   121.31  3.000
 GJW  C5    C4   N3   108.23  3.000
 GJW  C10   C6   C7   119.76  3.000
 GJW  C10   C6   N3   123.09  3.000
 GJW  C7    C6   N3   117.15  3.000
 GJW  H11   C11  C10  119.57  3.000
 GJW  H11   C11  C12  119.70  3.000
 GJW  C10   C11  C12  120.73  3.000
 GJW  C21   C12  C13  120.67  3.000
 GJW  C21   C12  C11  120.44  3.000
 GJW  C13   C12  C11  118.89  3.000
 GJW  C21   N22  C26  114.11  3.000
 GJW  C21   N22  C23  113.67  3.000
 GJW  C26   N22  C23  104.82  3.000
 GJW  H23A  C23  H23  107.30  3.000
 GJW  H23A  C23  C24  113.25  3.000
 GJW  H23   C23  C24  110.22  3.000
 GJW  H23A  C23  N22  111.01  3.000
 GJW  H23   C23  N22  111.50  3.000
 GJW  C24   C23  N22  103.62  3.000
 GJW  H26A  C26  H26  107.23  3.000
 GJW  H26A  C26  C25  110.38  3.000
 GJW  H26   C26  C25  113.05  3.000
 GJW  H26A  C26  N22  111.16  3.000
 GJW  H26   C26  N22  111.31  3.000
 GJW  C25   C26  N22  103.77  3.000
 GJW  H1    C1   C5   126.96  3.000
 GJW  H1    C1   C2   125.27  3.000
 GJW  C5    C1   C2   107.77  3.000
 GJW  C6    N3   C4   121.98  3.000
 GJW  C6    N3   C2   129.14  3.000
 GJW  C4    N3   C2   108.89  3.000
 GJW  H5    C5   C1   127.39  3.000
 GJW  H5    C5   C4   125.75  3.000
 GJW  C1    C5   C4   106.86  3.000
 GJW  C13   C7   N8   120.48  3.000
 GJW  C13   C7   C6   119.44  3.000
 GJW  N8    C7   C6   120.08  3.000
 GJW  HN8   N8   C9   116.84  3.000
 GJW  HN8   N8   C7   117.94  3.000
 GJW  C9    N8   C7   125.23  3.000
 GJW  O20   C9   N8   122.31  3.000
 GJW  O20   C9   C4   123.43  3.000
 GJW  N8    C9   C4   114.26  3.000
 GJW  H10   C10  C11  119.48  3.000
 GJW  H10   C10  C6   120.39  3.000
 GJW  C11   C10  C6   120.13  3.000
 GJW  H13   C13  C7   118.96  3.000
 GJW  H13   C13  C12  120.00  3.000
 GJW  C7    C13  C12  121.04  3.000
 GJW  H21A  C21  H21  106.28  3.000
 GJW  H21A  C21  N22  108.24  3.000
 GJW  H21   C21  N22  112.02  3.000
 GJW  H21A  C21  C12  108.75  3.000
 GJW  H21   C21  C12  109.28  3.000
 GJW  N22   C21  C12  112.06  3.000
 GJW  H24A  C24  H24  107.17  3.000
 GJW  H24A  C24  C25  110.62  3.000
 GJW  H24   C24  C25  112.73  3.000
 GJW  H24A  C24  C23  110.65  3.000
 GJW  H24   C24  C23  111.46  3.000
 GJW  C25   C24  C23  104.26  3.000
 GJW  H25A  C25  H25  107.17  3.000
 GJW  H25A  C25  C24  112.52  3.000
 GJW  H25   C25  C24  110.79  3.000
 GJW  H25A  C25  C26  111.22  3.000
 GJW  H25   C25  C26  110.78  3.000
 GJW  C24   C25  C26  104.41  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
 GJW  CONST_01  C4   C5   C1   C2      0.00   0.0  0
 GJW  CONST_02  C5   C4   N3   C2      0.00   0.0  0
 GJW  CONST_03  C7   C6   N3   C2    180.00   0.0  0
 GJW  CONST_04  C10  C6   N3   C2      0.00   0.0  0
 GJW  CONST_05  C1   C2   N3   C4      0.00   0.0  0
 GJW  CONST_06  C7   C6   N3   C4      0.00   0.0  0
 GJW  CONST_07  C10  C6   N3   C4    180.00   0.0  0
 GJW  CONST_08  C1   C2   N3   C6    180.00   0.0  0
 GJW  CONST_09  C5   C4   N3   C6    180.00   0.0  0
 GJW  CONST_10  C12  C13  C7   C6      0.00   0.0  0
 GJW  CONST_11  C12  C11  C10  C6      0.00   0.0  0
 GJW  CONST_12  C7   C13  C12  C11     0.00   0.0  0
 GJW  CONST_13  N3   C6   C10  C11   180.00   0.0  0
 GJW  CONST_14  C7   C6   C10  C11     0.00   0.0  0
 GJW  CONST_15  N3   C4   C5   C1      0.00   0.0  0
 GJW  CONST_16  C5   C1   C2   N3      0.00   0.0  0
 GJW  CONST_17  C13  C7   C6   N3    180.00   0.0  0
 GJW  CONST_18  C13  C7   C6   C10     0.00   0.0  0
 GJW  CONST_19  C13  C12  C11  C10     0.00   0.0  0
 GJW  CONST_20  C7   N8   C9   C4      0.00   0.0  0
 GJW  CONST_21  C21  C12  C13  C7    180.00   0.0  0
 GJW  CONST_22  C21  C12  C11  C10   180.00   0.0  0
 GJW  CONST_23  O20  C9   N8   C7    180.00   0.0  0
 GJW  CONST_24  H5   C5   C1   C2    180.00   0.0  0
 GJW  CONST_25  H2   C2   N3   C4    180.00   0.0  0
 GJW  CONST_26  H1   C1   C5   C4    180.00   0.0  0
 GJW  CONST_27  H13  C13  C7   C6    180.00   0.0  0
 GJW  CONST_28  H11  C11  C10  C6    180.00   0.0  0
 GJW  CONST_29  H10  C10  C11  C12   180.00   0.0  0
 GJW  CONST_30  HN8  N8   C9   C4    180.00   0.0  0
 GJW  Var_01    C25  C24  C23  N22    26.22  30.0  1
 GJW  Var_02    C24  C25  C26  N22   -24.36  30.0  1
 GJW  Var_03    C25  C26  N22  C23    42.35  30.0  1
 GJW  Var_04    C26  C25  C24  C23    -1.12  30.0  1
 GJW  Var_05    C24  C23  N22  C26   -43.10  30.0  1
 GJW  Var_06    N22  C21  C12  C11    50.95  30.0  2
 GJW  Var_07    C23  N22  C21  C12  -172.95  30.0  2

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
 GJW  plan-1  C2   0.020
 GJW  plan-1  C4   0.020
 GJW  plan-1  C6   0.020
 GJW  plan-1  C11  0.020
 GJW  plan-1  C12  0.020
 GJW  plan-1  C1   0.020
 GJW  plan-1  N3   0.020
 GJW  plan-1  C5   0.020
 GJW  plan-1  C7   0.020
 GJW  plan-1  N8   0.020
 GJW  plan-1  C9   0.020
 GJW  plan-1  C10  0.020
 GJW  plan-1  C13  0.020
 GJW  plan-1  O20  0.020
 GJW  plan-1  C21  0.020
 GJW  plan-1  H2   0.020
 GJW  plan-1  H11  0.020
 GJW  plan-1  H1   0.020
 GJW  plan-1  H5   0.020
 GJW  plan-1  HN8  0.020
 GJW  plan-1  H10  0.020
 GJW  plan-1  H13  0.020

