# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 23:22:46 2020
#   Inital geometry file: a 78 line input string
#   Ligand name: 5-ethyl-3-methyl-1,5-dihydro-4H-pyrazolo[4,3-c]quinolin-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN1C(=O)c2c(C)n[nH]c2c3ccccc13
#
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
 582  582  5-ethyl-3-methyl-1,5-dihydro-4H-pyrazolo[4,3-c]quinolin-4-one  ligand  30  17  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_582
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
 582  C1    C  CR16  0  -0.249  -3.4908  -1.0691  -0.0519
 582  C2    C  CR16  0  -0.328  -2.7620   0.1015  -0.1396
 582  C3    C  CR66  0   0.348  -1.3599   0.0787  -0.1283
 582  C4    C  CR66  0   0.037  -0.7302  -1.1797  -0.0121
 582  C5    C  CR16  0  -0.306  -1.4844  -2.3513   0.0755
 582  C6    C  CR16  0  -0.265  -2.8612  -2.3062   0.0540
 582  N11   N  NR6   0  -0.627  -0.6139   1.2527  -0.2291
 582  C12   C  CR6   0   0.507   0.7722   1.3034  -0.1506
 582  C13   C  CR56  0  -0.353   1.4157   0.0235  -0.0435
 582  C14   C  CR56  0   0.538   0.6982  -1.1524   0.0166
 582  O2    O  O     0  -0.480   1.3764   2.3666  -0.1824
 582  C18   C  CH2   0  -0.349  -1.3033   2.5368  -0.3636
 582  N1    N  NR15  0  -0.549   1.6014  -2.1342   0.1103
 582  C23   C  CR5   0   0.241   2.7777  -0.3623   0.0230
 582  C9    C  CH3   0  -0.733   3.9873   0.5013  -0.0042
 582  N2    N  N     0  -0.264   2.8604  -1.6712   0.1128
 582  C7    C  CH3   0  -0.663  -1.7300   3.1196   0.9733
 582  H1    H  HCR6  0   0.268  -4.5709  -1.0109  -0.0624
 582  H2    H  HCR6  0   0.284  -3.3094   1.0286  -0.2124
 582  H5    H  HCR6  0   0.258  -0.9791  -3.3048   0.1651
 582  H6    H  HCR6  0   0.265  -3.4420  -3.2153   0.1236
 582  H181  H  HCH2  0   0.276  -0.6278   3.2212  -0.8683
 582  H182  H  HCH2  0   0.262  -2.1544   2.4081  -1.0294
 582  HN1   H  HNR5  0   0.424   1.4424  -3.1274   0.1700
 582  H91   H  HCH3  0   0.250   3.9933   1.1928   0.8382
 582  H92   H  HCH3  0   0.247   4.8915  -0.1027   0.0399
 582  H93   H  HCH3  0   0.250   4.0179   1.1026  -0.9126
 582  H71   H  HCH3  0   0.240  -2.2678   4.0541   0.8138
 582  H72   H  HCH3  0   0.232  -2.3864   2.4455   1.5234
 582  H73   H  HCH3  0   0.237  -0.8633   3.3347   1.5980

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
 582  C1   C6    aromatic  1.392  0.020  1.392
 582  C1   C2    aromatic  1.382  0.020  1.382
 582  C1   H1    single    0.930  0.020  1.080
 582  C2   C3    aromatic  1.402  0.020  1.402
 582  C2   H2    single    0.930  0.020  1.080
 582  C3   C4    aromatic  1.412  0.020  1.412
 582  C3   N11   single    1.395  0.020  1.395
 582  C4   C5    aromatic  1.396  0.020  1.396
 582  C4   C14   aromatic  1.429  0.020  1.429
 582  C5   C6    aromatic  1.378  0.020  1.378
 582  C5   H5    single    0.930  0.020  1.080
 582  C6   H6    single    0.930  0.020  1.080
 582  N11  C12   single    1.389  0.020  1.389
 582  N11  C18   single    1.464  0.020  1.464
 582  C12  C13   single    1.437  0.020  1.437
 582  C12  O2    double    1.223  0.020  1.223
 582  C13  C14   aromatic  1.379  0.020  1.379
 582  C13  C23   aromatic  1.417  0.020  1.417
 582  C14  N1    aromatic  1.337  0.020  1.337
 582  C18  C7    single    1.520  0.020  1.520
 582  C18  H181  single    0.970  0.020  1.090
 582  C18  H182  single    0.970  0.020  1.090
 582  N1   N2    aromatic  1.341  0.020  1.341
 582  N1   HN1   single    0.860  0.020  1.020
 582  C23  N2    aromatic  1.315  0.020  1.315
 582  C23  C9    single    1.487  0.020  1.487
 582  C9   H91   single    0.970  0.020  1.090
 582  C9   H92   single    0.970  0.020  1.090
 582  C9   H93   single    0.970  0.020  1.090
 582  C7   H71   single    0.970  0.020  1.090
 582  C7   H72   single    0.970  0.020  1.090
 582  C7   H73   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
 582  H1    C1   C6    120.00  3.000
 582  H1    C1   C2    118.72  3.000
 582  C6    C1   C2    121.28  3.000
 582  H2    C2   C3    121.44  3.000
 582  H2    C2   C1    117.69  3.000
 582  C3    C2   C1    120.87  3.000
 582  N11   C3   C4    121.18  3.000
 582  N11   C3   C2    121.37  3.000
 582  C4    C3   C2    117.46  3.000
 582  C14   C4   C5    123.70  3.000
 582  C14   C4   C3    115.49  3.000
 582  C5    C4   C3    120.80  3.000
 582  H5    C5   C6    119.77  3.000
 582  H5    C5   C4    119.47  3.000
 582  C6    C5   C4    120.76  3.000
 582  H6    C6   C5    120.55  3.000
 582  H6    C6   C1    120.61  3.000
 582  C5    C6   C1    118.83  3.000
 582  C18   N11  C12   116.30  3.000
 582  C18   N11  C3    119.56  3.000
 582  C12   N11  C3    124.08  3.000
 582  O2    C12  C13   123.71  3.000
 582  O2    C12  N11   121.54  3.000
 582  C13   C12  N11   114.75  3.000
 582  C23   C13  C14   105.42  3.000
 582  C23   C13  C12   132.58  3.000
 582  C14   C13  C12   122.00  3.000
 582  N1    C14  C13   106.12  3.000
 582  N1    C14  C4    131.49  3.000
 582  C13   C14  C4    122.39  3.000
 582  H182  C18  H181  106.06  3.000
 582  H182  C18  C7    111.35  3.000
 582  H181  C18  C7    109.99  3.000
 582  H182  C18  N11   108.71  3.000
 582  H181  C18  N11   107.62  3.000
 582  C7    C18  N11   112.82  3.000
 582  HN1   N1   N2    119.22  3.000
 582  HN1   N1   C14   128.41  3.000
 582  N2    N1   C14   112.37  3.000
 582  N2    C23  C9    121.90  3.000
 582  C9    C23  C13   128.54  3.000
 582  N2    C23  C13   109.56  3.000
 582  H93   C9   H92   108.46  3.000
 582  H93   C9   H91   107.10  3.000
 582  H92   C9   H91   108.44  3.000
 582  H93   C9   C23   111.01  3.000
 582  H92   C9   C23   110.67  3.000
 582  H91   C9   C23   111.04  3.000
 582  C23   N2   N1    106.52  3.000
 582  H73   C7   H72   108.17  3.000
 582  H73   C7   H71   107.89  3.000
 582  H72   C7   H71   107.88  3.000
 582  H73   C7   C18   110.90  3.000
 582  H72   C7   C18   112.08  3.000
 582  H71   C7   C18   109.79  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
 582  CONST_01  C4   C5   C6   C1      0.00   0.0  0
 582  CONST_02  C4   C3   C2   C1      0.00   0.0  0
 582  CONST_03  C5   C6   C1   C2      0.00   0.0  0
 582  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 582  CONST_05  C14  C4   C3   C2    180.00   0.0  0
 582  CONST_06  C6   C1   C2   C3      0.00   0.0  0
 582  CONST_07  C6   C5   C4   C3      0.00   0.0  0
 582  CONST_08  C13  C14  C4   C3      0.00   0.0  0
 582  CONST_09  N1   C14  C4   C3    180.00   0.0  0
 582  CONST_10  C23  C13  C14  C4    180.00   0.0  0
 582  CONST_11  N2   N1   C14  C4    180.00   0.0  0
 582  CONST_12  C13  C14  C4   C5    180.00   0.0  0
 582  CONST_13  N1   C14  C4   C5      0.00   0.0  0
 582  CONST_14  C14  C4   C5   C6    180.00   0.0  0
 582  CONST_15  N2   N1   C14  C13     0.00   0.0  0
 582  CONST_16  N1   N2   C23  C13     0.00   0.0  0
 582  CONST_17  N2   C23  C13  C14     0.00   0.0  0
 582  CONST_18  C23  N2   N1   C14     0.00   0.0  0
 582  CONST_19  C23  C13  C14  N1      0.00   0.0  0
 582  CONST_20  C13  C12  N11  C3      0.00   0.0  0
 582  CONST_21  C9   C23  C13  C12     0.00   0.0  0
 582  CONST_22  C9   C23  C13  C14   180.00   0.0  0
 582  CONST_23  C9   C23  N2   N1    180.00   0.0  0
 582  CONST_24  O2   C12  N11  C3    180.00   0.0  0
 582  CONST_25  C18  N11  C12  C13   180.00   0.0  0
 582  CONST_26  H5   C5   C6   C1    180.00   0.0  0
 582  CONST_27  H6   C6   C1   C2    180.00   0.0  0
 582  CONST_28  H1   C1   C2   C3    180.00   0.0  0
 582  CONST_29  H2   C2   C3   C4    180.00   0.0  0
 582  CONST_30  HN1  N1   C14  C4      0.00   0.0  0
 582  CONST_31  C18  N11  C12  O2      0.00   0.0  0
 582  Var_01    C7   C18  N11  C3     84.11  30.0  3
 582  Var_02    H91  C9   C23  C13    60.92  30.0  2
 582  Var_03    H71  C7   C18  N11  -177.99  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
 582  plan-1  C1   0.020
 582  plan-1  C2   0.020
 582  plan-1  C3   0.020
 582  plan-1  C4   0.020
 582  plan-1  C5   0.020
 582  plan-1  C6   0.020
 582  plan-1  N11  0.020
 582  plan-1  C12  0.020
 582  plan-1  C13  0.020
 582  plan-1  C14  0.020
 582  plan-1  O2   0.020
 582  plan-1  C18  0.020
 582  plan-1  N1   0.020
 582  plan-1  C23  0.020
 582  plan-1  C9   0.020
 582  plan-1  N2   0.020
 582  plan-1  H1   0.020
 582  plan-1  H2   0.020
 582  plan-1  H5   0.020
 582  plan-1  H6   0.020
 582  plan-1  HN1  0.020

