# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 13:28:05 2020
#   Inital geometry file: a 112 line input string
#   Ligand name: 8-(hydroxymethyl)-2-[4-(1-methyl-1H-pyrazol-4-yl)phenyl]quinazolin-4(3H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1cc(cn1)c2ccc(cc2)C3=Nc4c(CO)cccc4C(=O)N3
#
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
 3J1  3J1  8-(hydroxymethyl)-2-[4-(1-methyl-1H-pyrazol-4-yl)phenyl]quinazolin-4(3H)-one  ligand  41  25  .  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_3J1
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
 3J1  C1   C  CR15  0   0.022  -5.2659   1.1285   0.0563
 3J1  C2   C  CR5   0  -0.130  -4.5477  -0.0532  -0.0105
 3J1  C3   C  CR15  0  -0.097  -5.5513  -1.0403  -0.1051
 3J1  C7   C  CR6   0  -0.009  -0.3032  -0.5591   0.0332
 3J1  C8   C  CR16  0  -0.275  -1.1455  -1.6153  -0.3121
 3J1  C9   C  CR16  0  -0.326  -2.5187  -1.4480  -0.3292
 3J1  C10  C  CR6   0   0.506   1.1620  -0.6852   0.0502
 3J1  C11  C  CR6   0   0.537   3.0470  -2.2100   0.1700
 3J1  C12  C  CR66  0  -0.096   3.8803  -1.0187   0.0799
 3J1  C13  C  CR16  0  -0.297   5.2738  -1.1198   0.0950
 3J1  C14  C  CR16  0  -0.250   6.0316   0.0256   0.0234
 3J1  C15  C  CR16  0  -0.298   5.4136   1.2796  -0.0631
 3J1  C16  C  CR6   0  -0.033   4.0395   1.4036  -0.0798
 3J1  O    O  O     0  -0.452   3.4543  -3.3540   0.2609
 3J1  N2   N  NR16  0  -0.731   1.6965  -1.9361   0.1582
 3J1  C17  C  CR66  0   0.244   3.2548   0.2337  -0.0070
 3J1  C18  C  CH2   0  -0.174   3.3435   2.7322  -0.1747
 3J1  O1   O  OH1   0  -0.669   4.2936   3.7649  -0.2111
 3J1  N3   N  N     0  -0.471   1.8918   0.3724  -0.0310
 3J1  C6   C  CR16  0  -0.250  -0.8799   0.6699   0.3598
 3J1  C5   C  CR16  0  -0.327  -2.2503   0.8302   0.3546
 3J1  C4   C  CR6   0   0.113  -3.1019  -0.2243   0.0065
 3J1  N1   N  N     0  -0.274  -6.7566  -0.5086  -0.0944
 3J1  N    N  NR5   0  -0.266  -6.5638   0.8043   0.0008
 3J1  C    C  CH3   0  -0.507  -7.6924   1.7035   0.0305
 3J1  H1   H  HCR5  0   0.296  -4.9439   2.1550   0.1277
 3J1  H2   H  HCR5  0   0.262  -5.4339  -2.1119  -0.1681
 3J1  H3   H  HCR6  0   0.260  -0.7509  -2.5795  -0.6074
 3J1  H4   H  HCR6  0   0.258  -3.1390  -2.2838  -0.6249
 3J1  H5   H  HCR6  0   0.266   5.7434  -2.0917   0.1650
 3J1  H6   H  HCR6  0   0.263   7.1114  -0.0359   0.0331
 3J1  H7   H  HCR6  0   0.266   6.0361   2.1617  -0.1179
 3J1  H8   H  HNR6  0   0.431   1.0821  -2.7320   0.2702
 3J1  H9   H  HCH2  0   0.218   2.7072   2.7340  -1.0692
 3J1  H10  H  HCH2  0   0.220   2.6616   2.8361   0.6791
 3J1  H11  H  HOH1  0   0.463   3.8213   4.5998  -0.2678
 3J1  H12  H  HCR6  0   0.264  -0.2442   1.5014   0.6321
 3J1  H13  H  HCR6  0   0.256  -2.6625   1.7901   0.6382
 3J1  H14  H  HCH3  0   0.263  -8.2867   1.5935  -0.8740
 3J1  H15  H  HCH3  0   0.263  -8.3173   1.4997   0.8975
 3J1  H16  H  HCH3  0   0.260  -7.3271   2.7243   0.0910

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
 3J1  C14  C15  aromatic  1.401  0.020  1.401
 3J1  C14  C13  aromatic  1.375  0.020  1.375
 3J1  C15  C16  aromatic  1.380  0.020  1.380
 3J1  C13  C12  aromatic  1.397  0.020  1.397
 3J1  O1   C18  single    1.404  0.020  1.404
 3J1  C16  C18  single    1.503  0.020  1.503
 3J1  C16  C17  aromatic  1.411  0.020  1.411
 3J1  C12  C17  aromatic  1.403  0.020  1.403
 3J1  C12  C11  single    1.457  0.020  1.457
 3J1  C17  N3   single    1.370  0.020  1.370
 3J1  O    C11  double    1.218  0.020  1.218
 3J1  C11  N2   single    1.378  0.020  1.378
 3J1  N3   C10  double    1.287  0.020  1.287
 3J1  N2   C10  single    1.365  0.020  1.365
 3J1  C10  C7   single    1.471  0.020  1.471
 3J1  C7   C6   aromatic  1.396  0.020  1.396
 3J1  C7   C8   aromatic  1.394  0.020  1.394
 3J1  C6   C5   aromatic  1.380  0.020  1.380
 3J1  C8   C9   aromatic  1.383  0.020  1.383
 3J1  C5   C4   aromatic  1.399  0.020  1.399
 3J1  C9   C4   aromatic  1.396  0.020  1.396
 3J1  C4   C2   single    1.456  0.020  1.456
 3J1  C2   C1   aromatic  1.384  0.020  1.384
 3J1  C2   C3   aromatic  1.411  0.020  1.411
 3J1  C1   N    aromatic  1.339  0.020  1.339
 3J1  C3   N1   aromatic  1.317  0.020  1.317
 3J1  N    N1   aromatic  1.330  0.020  1.330
 3J1  N    C    single    1.443  0.020  1.443
 3J1  C1   H1   single    0.930  0.020  1.080
 3J1  C3   H2   single    0.930  0.020  1.080
 3J1  C8   H3   single    0.930  0.020  1.080
 3J1  C9   H4   single    0.930  0.020  1.080
 3J1  C13  H5   single    0.930  0.020  1.080
 3J1  C14  H6   single    0.930  0.020  1.080
 3J1  C15  H7   single    0.930  0.020  1.080
 3J1  N2   H8   single    0.860  0.020  1.020
 3J1  C18  H9   single    0.970  0.020  1.090
 3J1  C18  H10  single    0.970  0.020  1.090
 3J1  O1   H11  single    0.850  0.020  0.980
 3J1  C6   H12  single    0.930  0.020  1.080
 3J1  C5   H13  single    0.930  0.020  1.080
 3J1  C    H14  single    0.970  0.020  1.090
 3J1  C    H15  single    0.970  0.020  1.090
 3J1  C    H16  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
 3J1  H1   C1   N    121.52  3.000
 3J1  H1   C1   C2   131.37  3.000
 3J1  N    C1   C2   107.11  3.000
 3J1  C4   C2   C3   128.68  3.000
 3J1  C3   C2   C1   103.38  3.000
 3J1  C4   C2   C1   127.94  3.000
 3J1  H2   C3   N1   120.02  3.000
 3J1  H2   C3   C2   128.38  3.000
 3J1  N1   C3   C2   111.59  3.000
 3J1  C6   C7   C10  118.96  3.000
 3J1  C6   C7   C8   118.37  3.000
 3J1  C10  C7   C8   122.66  3.000
 3J1  H3   C8   C9   117.77  3.000
 3J1  H3   C8   C7   121.46  3.000
 3J1  C9   C8   C7   120.73  3.000
 3J1  H4   C9   C4   120.21  3.000
 3J1  H4   C9   C8   118.62  3.000
 3J1  C4   C9   C8   121.17  3.000
 3J1  N3   C10  N2   122.41  3.000
 3J1  N2   C10  C7   118.01  3.000
 3J1  N3   C10  C7   119.58  3.000
 3J1  N2   C11  O    121.01  3.000
 3J1  N2   C11  C12  113.43  3.000
 3J1  O    C11  C12  125.56  3.000
 3J1  C17  C12  C13  120.67  3.000
 3J1  C17  C12  C11  118.62  3.000
 3J1  C13  C12  C11  120.71  3.000
 3J1  H5   C13  C14  120.83  3.000
 3J1  H5   C13  C12  119.91  3.000
 3J1  C14  C13  C12  119.25  3.000
 3J1  H6   C14  C15  119.47  3.000
 3J1  H6   C14  C13  120.15  3.000
 3J1  C15  C14  C13  120.38  3.000
 3J1  H7   C15  C16  119.96  3.000
 3J1  H7   C15  C14  118.66  3.000
 3J1  C16  C15  C14  121.38  3.000
 3J1  C18  C16  C17  118.61  3.000
 3J1  C17  C16  C15  118.61  3.000
 3J1  C18  C16  C15  122.78  3.000
 3J1  H8   N2   C11  115.97  3.000
 3J1  H8   N2   C10  119.48  3.000
 3J1  C11  N2   C10  124.52  3.000
 3J1  N3   C17  C16  117.93  3.000
 3J1  N3   C17  C12  122.35  3.000
 3J1  C16  C17  C12  119.72  3.000
 3J1  H10  C18  H9   105.87  3.000
 3J1  H10  C18  O1   111.78  3.000
 3J1  H9   C18  O1   111.72  3.000
 3J1  H10  C18  C16  108.80  3.000
 3J1  H9   C18  C16  108.75  3.000
 3J1  O1   C18  C16  109.79  3.000
 3J1  H11  O1   C18  107.94  3.000
 3J1  C17  N3   C10  118.66  3.000
 3J1  H12  C6   C5   119.70  3.000
 3J1  H12  C6   C7   119.53  3.000
 3J1  C5   C6   C7   120.77  3.000
 3J1  H13  C5   C4   120.11  3.000
 3J1  H13  C5   C6   118.70  3.000
 3J1  C4   C5   C6   121.18  3.000
 3J1  C5   C4   C9   117.77  3.000
 3J1  C9   C4   C2   120.99  3.000
 3J1  C5   C4   C2   121.24  3.000
 3J1  N    N1   C3   105.44  3.000
 3J1  C    N    N1   120.19  3.000
 3J1  C    N    C1   127.32  3.000
 3J1  N1   N    C1   112.48  3.000
 3J1  H16  C    H15  108.97  3.000
 3J1  H16  C    H14  108.97  3.000
 3J1  H15  C    H14  109.25  3.000
 3J1  H16  C    N    108.89  3.000
 3J1  H15  C    N    110.41  3.000
 3J1  H14  C    N    110.31  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
 3J1  CONST_01  C5   C4   C2   C1     0.00   0.0  0
 3J1  CONST_02  C9   C4   C2   C1   180.00   0.0  0
 3J1  CONST_03  N1   C3   C2   C1     0.00   0.0  0
 3J1  CONST_04  C3   N1   N    C1     0.00   0.0  0
 3J1  CONST_05  C6   C5   C4   C2   180.00   0.0  0
 3J1  CONST_06  C8   C9   C4   C2   180.00   0.0  0
 3J1  CONST_07  N1   N    C1   C2     0.00   0.0  0
 3J1  CONST_08  N    N1   C3   C2     0.00   0.0  0
 3J1  CONST_09  C5   C4   C2   C3   180.00   0.0  0
 3J1  CONST_10  C9   C4   C2   C3     0.00   0.0  0
 3J1  CONST_11  N    C1   C2   C3     0.00   0.0  0
 3J1  CONST_12  C4   C5   C6   C7     0.00   0.0  0
 3J1  CONST_13  C4   C9   C8   C7     0.00   0.0  0
 3J1  CONST_14  C5   C6   C7   C8     0.00   0.0  0
 3J1  CONST_15  C5   C4   C9   C8     0.00   0.0  0
 3J1  CONST_16  C6   C7   C8   C9     0.00   0.0  0
 3J1  CONST_17  C6   C5   C4   C9     0.00   0.0  0
 3J1  CONST_18  C15  C14  C13  C12    0.00   0.0  0
 3J1  CONST_19  C15  C16  C17  C12    0.00   0.0  0
 3J1  CONST_20  C16  C15  C14  C13    0.00   0.0  0
 3J1  CONST_21  C16  C17  C12  C13    0.00   0.0  0
 3J1  CONST_22  C17  C16  C15  C14    0.00   0.0  0
 3J1  CONST_23  C17  C12  C13  C14    0.00   0.0  0
 3J1  CONST_24  N    C1   C2   C4   180.00   0.0  0
 3J1  CONST_25  N1   C3   C2   C4   180.00   0.0  0
 3J1  CONST_26  C10  C7   C8   C9   180.00   0.0  0
 3J1  CONST_27  C5   C6   C7   C10  180.00   0.0  0
 3J1  CONST_28  C17  N3   C10  C7   180.00   0.0  0
 3J1  CONST_29  C11  N2   C10  C7   180.00   0.0  0
 3J1  CONST_30  C12  C11  N2   C10    0.00   0.0  0
 3J1  CONST_31  N3   C10  N2   C11    0.00   0.0  0
 3J1  CONST_32  C17  N3   C10  N2     0.00   0.0  0
 3J1  CONST_33  C    N    C1   C2   180.00   0.0  0
 3J1  CONST_34  C    N    N1   C3   180.00   0.0  0
 3J1  CONST_35  C18  C16  C17  C12  180.00   0.0  0
 3J1  CONST_36  C18  C16  C15  C14  180.00   0.0  0
 3J1  CONST_37  N3   C17  C16  C18    0.00   0.0  0
 3J1  CONST_38  O    C11  N2   C10  180.00   0.0  0
 3J1  CONST_39  H2   C3   C2   C1   180.00   0.0  0
 3J1  CONST_40  H13  C5   C4   C2     0.00   0.0  0
 3J1  CONST_41  H4   C9   C4   C2     0.00   0.0  0
 3J1  CONST_42  H1   C1   C2   C3   180.00   0.0  0
 3J1  CONST_43  H12  C6   C7   C8   180.00   0.0  0
 3J1  CONST_44  H3   C8   C7   C10    0.00   0.0  0
 3J1  CONST_45  H5   C13  C12  C11    0.00   0.0  0
 3J1  CONST_46  H6   C14  C13  C12  180.00   0.0  0
 3J1  CONST_47  H7   C15  C14  C13  180.00   0.0  0
 3J1  CONST_48  H8   N2   C10  C7     0.00   0.0  0
 3J1  Var_01    N3   C10  C7   C8   158.80  30.0  3
 3J1  Var_02    O1   C18  C16  C15   -1.23  30.0  2
 3J1  Var_03    H14  C    N    C1   120.46  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
 3J1  plan-1  C1   0.020
 3J1  plan-1  C2   0.020
 3J1  plan-1  C3   0.020
 3J1  plan-1  C4   0.020
 3J1  plan-1  N1   0.020
 3J1  plan-1  N    0.020
 3J1  plan-1  C    0.020
 3J1  plan-1  H1   0.020
 3J1  plan-1  H2   0.020
 3J1  plan-2  C2   0.020
 3J1  plan-2  C7   0.020
 3J1  plan-2  C8   0.020
 3J1  plan-2  C9   0.020
 3J1  plan-2  C10  0.020
 3J1  plan-2  C6   0.020
 3J1  plan-2  C5   0.020
 3J1  plan-2  C4   0.020
 3J1  plan-2  H3   0.020
 3J1  plan-2  H4   0.020
 3J1  plan-2  H12  0.020
 3J1  plan-2  H13  0.020
 3J1  plan-3  C7   0.020
 3J1  plan-3  C10  0.020
 3J1  plan-3  C11  0.020
 3J1  plan-3  C12  0.020
 3J1  plan-3  C13  0.020
 3J1  plan-3  C14  0.020
 3J1  plan-3  C15  0.020
 3J1  plan-3  C16  0.020
 3J1  plan-3  O    0.020
 3J1  plan-3  N2   0.020
 3J1  plan-3  C17  0.020
 3J1  plan-3  C18  0.020
 3J1  plan-3  N3   0.020
 3J1  plan-3  H5   0.020
 3J1  plan-3  H6   0.020
 3J1  plan-3  H7   0.020
 3J1  plan-3  H8   0.020

