# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 01:05:32 2020
#   Inital geometry file: a 94 line input string
#   Ligand name: 8-cyclopropyl-2-pyridin-3-yl-[1,3]thiazolo[5,4-f]quinazolin-9-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1N(C=Nc2ccc3nc(sc3c12)c4cccnc4)C5CC5
#
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
 JHW  JHW  8-cyclopropyl-2-pyridin-3-yl-[1,3]thiazolo[5,4-f]quinazolin-9-one  ligand  35  23  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_JHW
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
 JHW  N1   N  NR6   0  -0.530   3.7148   0.3150  -0.3342
 JHW  C2   C  CR66  0   0.227   2.1818  -1.9261  -0.2292
 JHW  N3   N  N     0  -0.419  -1.9505  -1.5688   0.0178
 JHW  C4   C  CH1   0  -0.100   4.5914   1.4545  -0.4196
 JHW  C5   C  CH2   0  -0.476   4.7080   2.3677   0.7529
 JHW  C6   C  CH2   0  -0.512   5.8494   1.4720   0.3879
 JHW  C    C  CR6   0   0.597   2.3504   0.5366  -0.2906
 JHW  C3   C  CR16  0   0.155   4.2255  -0.9489  -0.3705
 JHW  N    N  N     0  -0.461   3.5463  -2.0352  -0.3203
 JHW  C7   C  CR16  0  -0.318   1.4001  -3.0987  -0.1565
 JHW  C8   C  CR16  0  -0.297   0.0330  -3.0294  -0.0696
 JHW  C9   C  CR56  0   0.372  -0.6020  -1.7755  -0.0581
 JHW  C11  C  CR5   0   0.026  -2.2331  -0.3089   0.0016
 JHW  S    S  S2    0   0.267  -0.8545   0.7680  -0.1066
 JHW  C10  C  CR56  0  -0.282   0.1686  -0.6139  -0.1333
 JHW  C1   C  CR66  0  -0.089   1.5603  -0.6739  -0.2140
 JHW  C12  C  CR6   0  -0.024  -3.5982   0.2037   0.0732
 JHW  C16  C  CR16  0  -0.164  -4.6679  -0.6668   0.2812
 JHW  C15  C  CR16  0  -0.310  -5.9471  -0.1491   0.3440
 JHW  C14  C  CR16  0  -0.058  -6.1198   1.2206   0.1962
 JHW  N2   N  N     0  -0.395  -5.1115   2.0606  -0.0053
 JHW  C13  C  CR16  0  -0.095  -3.8874   1.5608  -0.0651
 JHW  H1   H  HCH1  0   0.298   4.6227   1.8982  -1.4079
 JHW  H2   H  HCH2  0   0.268   4.7794   3.4279   0.5520
 JHW  H3   H  HCH2  0   0.267   4.1491   2.1110   1.6434
 JHW  H4   H  HCH2  0   0.270   6.0557   0.6383   1.0472
 JHW  H5   H  HCH2  0   0.274   6.7259   1.8959  -0.0823
 JHW  H6   H  HCR6  0   0.303   5.3042  -1.0037  -0.4478
 JHW  H7   H  HCR6  0   0.276   1.9034  -4.0562  -0.1704
 JHW  H8   H  HCR6  0   0.280  -0.5649  -3.9293  -0.0108
 JHW  H9   H  HCR6  0   0.279  -4.4945  -1.7285   0.3927
 JHW  H10  H  HCR6  0   0.281  -6.8007  -0.7919   0.5069
 JHW  H11  H  HCR6  0   0.276  -7.1118   1.6551   0.2423
 JHW  H12  H  HCR6  0   0.266  -3.0936   2.2817  -0.2379
 JHW  O    O  O     0  -0.451   1.8690   1.6555  -0.3173

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
 JHW  C15  C14  aromatic  1.388  0.020  1.388
 JHW  C15  C16  aromatic  1.381  0.020  1.381
 JHW  C14  N2   aromatic  1.328  0.020  1.328
 JHW  C16  C12  aromatic  1.395  0.020  1.395
 JHW  N2   C13  aromatic  1.323  0.020  1.323
 JHW  C12  C13  aromatic  1.394  0.020  1.394
 JHW  C12  C11  single    1.460  0.020  1.460
 JHW  O    C    double    1.218  0.020  1.218
 JHW  S    C11  aromatic  1.753  0.020  1.753
 JHW  S    C10  aromatic  1.720  0.020  1.720
 JHW  C4   C5   single    1.491  0.020  1.491
 JHW  C4   C6   single    1.495  0.020  1.495
 JHW  C4   N1   single    1.440  0.020  1.440
 JHW  C11  N3   aromatic  1.291  0.020  1.291
 JHW  C5   C6   single    1.496  0.020  1.496
 JHW  C    N1   single    1.383  0.020  1.383
 JHW  C    C1   single    1.447  0.020  1.447
 JHW  N1   C3   single    1.364  0.020  1.364
 JHW  C10  C1   aromatic  1.395  0.020  1.395
 JHW  C10  C9   aromatic  1.396  0.020  1.396
 JHW  N3   C9   aromatic  1.366  0.020  1.366
 JHW  C1   C2   aromatic  1.398  0.020  1.398
 JHW  C9   C8   aromatic  1.406  0.020  1.406
 JHW  C3   N    double    1.282  0.020  1.282
 JHW  C2   N    single    1.372  0.020  1.372
 JHW  C2   C7   aromatic  1.411  0.020  1.411
 JHW  C8   C7   aromatic  1.372  0.020  1.372
 JHW  C4   H1   single    0.970  0.020  1.090
 JHW  C5   H2   single    0.970  0.020  1.090
 JHW  C5   H3   single    0.970  0.020  1.090
 JHW  C6   H4   single    0.970  0.020  1.090
 JHW  C6   H5   single    0.970  0.020  1.090
 JHW  C3   H6   single    0.930  0.020  1.080
 JHW  C7   H7   single    0.930  0.020  1.080
 JHW  C8   H8   single    0.930  0.020  1.080
 JHW  C16  H9   single    0.930  0.020  1.080
 JHW  C15  H10  single    0.930  0.020  1.080
 JHW  C14  H11  single    0.930  0.020  1.080
 JHW  C13  H12  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
 JHW  C3   N1   C    121.25  3.000
 JHW  C3   N1   C4   120.25  3.000
 JHW  C    N1   C4   118.40  3.000
 JHW  C1   C2   C7   119.83  3.000
 JHW  C7   C2   N    119.23  3.000
 JHW  C1   C2   N    120.93  3.000
 JHW  C11  N3   C9   111.27  3.000
 JHW  H1   C4   C6   117.61  3.000
 JHW  H1   C4   C5   117.66  3.000
 JHW  C6   C4   C5    60.14  3.000
 JHW  H1   C4   N1   113.30  3.000
 JHW  C6   C4   N1   119.30  3.000
 JHW  C5   C4   N1   119.06  3.000
 JHW  H3   C5   H2   114.80  3.000
 JHW  H3   C5   C6   116.92  3.000
 JHW  H2   C5   C6   119.43  3.000
 JHW  H3   C5   C4   117.48  3.000
 JHW  H2   C5   C4   117.36  3.000
 JHW  C6   C5   C4    60.07  3.000
 JHW  H5   C6   H4   114.35  3.000
 JHW  H5   C6   C5   119.33  3.000
 JHW  H4   C6   C5   117.25  3.000
 JHW  H5   C6   C4   116.86  3.000
 JHW  H4   C6   C4   118.70  3.000
 JHW  C5   C6   C4    59.79  3.000
 JHW  C1   C    O    123.60  3.000
 JHW  C1   C    N1   113.96  3.000
 JHW  O    C    N1   122.43  3.000
 JHW  H6   C3   N    119.18  3.000
 JHW  H6   C3   N1   114.95  3.000
 JHW  N    C3   N1   125.86  3.000
 JHW  C3   N    C2   117.52  3.000
 JHW  H7   C7   C8   120.62  3.000
 JHW  H7   C7   C2   118.49  3.000
 JHW  C8   C7   C2   120.89  3.000
 JHW  H8   C8   C9   119.46  3.000
 JHW  H8   C8   C7   120.81  3.000
 JHW  C9   C8   C7   119.73  3.000
 JHW  C10  C9   C8   119.51  3.000
 JHW  C8   C9   N3   125.54  3.000
 JHW  C10  C9   N3   114.96  3.000
 JHW  C12  C11  S    121.51  3.000
 JHW  S    C11  N3   115.35  3.000
 JHW  C12  C11  N3   123.13  3.000
 JHW  C10  S    C11   88.57  3.000
 JHW  C1   C10  S    128.96  3.000
 JHW  C1   C10  C9   121.19  3.000
 JHW  S    C10  C9   109.84  3.000
 JHW  C10  C1   C    120.77  3.000
 JHW  C10  C1   C2   118.85  3.000
 JHW  C    C1   C2   120.38  3.000
 JHW  C13  C12  C16  117.59  3.000
 JHW  C13  C12  C11  122.06  3.000
 JHW  C16  C12  C11  120.35  3.000
 JHW  H9   C16  C15  120.78  3.000
 JHW  H9   C16  C12  120.34  3.000
 JHW  C15  C16  C12  118.89  3.000
 JHW  H10  C15  C14  120.30  3.000
 JHW  H10  C15  C16  121.01  3.000
 JHW  C14  C15  C16  118.69  3.000
 JHW  H11  C14  N2   116.61  3.000
 JHW  H11  C14  C15  120.31  3.000
 JHW  N2   C14  C15  123.08  3.000
 JHW  C13  N2   C14  118.06  3.000
 JHW  H12  C13  N2   115.63  3.000
 JHW  H12  C13  C12  120.67  3.000
 JHW  N2   C13  C12  123.70  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
 JHW  CONST_01  S    C10  C1   C2   180.00   0.0  0
 JHW  CONST_02  C9   C10  C1   C2     0.00   0.0  0
 JHW  CONST_03  C9   C8   C7   C2     0.00   0.0  0
 JHW  CONST_04  C16  C12  C11  N3     0.00   0.0  0
 JHW  CONST_05  C13  C12  C11  N3   180.00   0.0  0
 JHW  CONST_06  C10  S    C11  N3     0.00   0.0  0
 JHW  CONST_07  S    C10  C9   N3     0.00   0.0  0
 JHW  CONST_08  C1   C10  C9   N3   180.00   0.0  0
 JHW  CONST_09  C7   C8   C9   N3   180.00   0.0  0
 JHW  CONST_10  C10  C1   C2   C7     0.00   0.0  0
 JHW  CONST_11  C10  C9   C8   C7     0.00   0.0  0
 JHW  CONST_12  S    C10  C9   C8   180.00   0.0  0
 JHW  CONST_13  C1   C10  C9   C8     0.00   0.0  0
 JHW  CONST_14  C11  N3   C9   C8   180.00   0.0  0
 JHW  CONST_15  C1   C2   C7   C8     0.00   0.0  0
 JHW  CONST_16  C11  S    C10  C9     0.00   0.0  0
 JHW  CONST_17  C12  C11  N3   C9   180.00   0.0  0
 JHW  CONST_18  S    C11  N3   C9     0.00   0.0  0
 JHW  CONST_19  C15  C16  C12  C11  180.00   0.0  0
 JHW  CONST_20  N2   C13  C12  C11  180.00   0.0  0
 JHW  CONST_21  C1   C10  S    C11  180.00   0.0  0
 JHW  CONST_22  C10  C9   N3   C11    0.00   0.0  0
 JHW  CONST_23  C16  C12  C11  S    180.00   0.0  0
 JHW  CONST_24  C13  C12  C11  S      0.00   0.0  0
 JHW  CONST_25  C12  C11  S    C10  180.00   0.0  0
 JHW  CONST_26  C14  C15  C16  C12    0.00   0.0  0
 JHW  CONST_27  C14  N2   C13  C12    0.00   0.0  0
 JHW  CONST_28  N2   C14  C15  C16    0.00   0.0  0
 JHW  CONST_29  N2   C13  C12  C16    0.00   0.0  0
 JHW  CONST_30  C13  N2   C14  C15    0.00   0.0  0
 JHW  CONST_31  C13  C12  C16  C15    0.00   0.0  0
 JHW  CONST_32  C2   N    C3   N1     0.00   0.0  0
 JHW  CONST_33  C1   C    N1   C4   180.00   0.0  0
 JHW  CONST_34  N    C3   N1   C4   180.00   0.0  0
 JHW  CONST_35  N    C3   N1   C      0.00   0.0  0
 JHW  CONST_36  C1   C    N1   C3     0.00   0.0  0
 JHW  CONST_37  O    C    N1   C4     0.00   0.0  0
 JHW  CONST_38  C3   N1   C    O    180.00   0.0  0
 JHW  CONST_39  H8   C8   C7   C2   180.00   0.0  0
 JHW  CONST_40  H7   C7   C2   N      0.00   0.0  0
 JHW  CONST_41  H9   C16  C12  C11    0.00   0.0  0
 JHW  CONST_42  H12  C13  C12  C11    0.00   0.0  0
 JHW  CONST_43  H10  C15  C16  C12  180.00   0.0  0
 JHW  CONST_44  H11  C14  C15  C16  180.00   0.0  0
 JHW  CONST_45  H6   C3   N    C2   180.00   0.0  0
 JHW  Var_01    C6   C5   C4   N1   109.06  30.0  1
 JHW  Var_02    C    N1   C4   C5    68.91  30.0  3

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
 JHW  chir_01  C4  C5  C6  N1  both

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
 JHW  plan-1  C11  0.020
 JHW  plan-1  C12  0.020
 JHW  plan-1  C16  0.020
 JHW  plan-1  C15  0.020
 JHW  plan-1  C14  0.020
 JHW  plan-1  N2   0.020
 JHW  plan-1  C13  0.020
 JHW  plan-1  H9   0.020
 JHW  plan-1  H10  0.020
 JHW  plan-1  H11  0.020
 JHW  plan-1  H12  0.020
 JHW  plan-2  N1   0.020
 JHW  plan-2  C2   0.020
 JHW  plan-2  N3   0.020
 JHW  plan-2  C4   0.020
 JHW  plan-2  C    0.020
 JHW  plan-2  C3   0.020
 JHW  plan-2  N    0.020
 JHW  plan-2  C7   0.020
 JHW  plan-2  C8   0.020
 JHW  plan-2  C9   0.020
 JHW  plan-2  C11  0.020
 JHW  plan-2  S    0.020
 JHW  plan-2  C10  0.020
 JHW  plan-2  C1   0.020
 JHW  plan-2  C12  0.020
 JHW  plan-2  H6   0.020
 JHW  plan-2  H7   0.020
 JHW  plan-2  H8   0.020
 JHW  plan-2  O    0.020

