# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 02:29:00 2020
#   Inital geometry file: a 70 line input string
#   Ligand name: 8-(2-azanyl-1,3-thiazol-4-yl)-3~{H}-pyrido[3,4-d]pyrimidin-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1scc(n1)c2nccc3C(=O)NC=Nc23
#
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
 5V7  5V7  8-(2-azanyl-1,3-thiazol-4-yl)-3~{H}-pyrido[3,4-d]pyrimidin-4-one  ligand  24  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_5V7
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
 5V7  O   O  O     0  -0.438  -4.6961  -0.2339   0.1712
 5V7  C9  C  CR6   0   0.571  -3.5322  -0.5465   0.0192
 5V7  C6  C  CR66  0  -0.032  -2.3943   0.3718   0.1203
 5V7  C5  C  CR16  0  -0.341  -2.5968   1.7278   0.3604
 5V7  C4  C  CR16  0  -0.083  -1.4884   2.5424   0.4088
 5V7  N2  N  N     0  -0.403  -0.2432   2.0849   0.2783
 5V7  N4  N  NR16  0  -0.658  -3.1503  -1.8323  -0.2753
 5V7  C8  C  CR16  0   0.147  -1.8599  -2.2119  -0.4617
 5V7  N3  N  N     0  -0.434  -0.8462  -1.4361  -0.3619
 5V7  C7  C  CR66  0   0.196  -1.0953  -0.1236  -0.0492
 5V7  C3  C  CR6   0   0.111  -0.0259   0.7983   0.0735
 5V7  C1  C  CR5   0   0.331   1.3852   0.3962  -0.0505
 5V7  N1  N  N     0  -0.431   1.8471  -0.7798   0.4799
 5V7  C2  C  CR15  0  -0.545   2.3143   1.1798  -0.6560
 5V7  S   S  S2    0   0.175   3.8554   0.4134  -0.5882
 5V7  C   C  CR5   0   0.256   3.1199  -0.9110   0.2821
 5V7  N   N  NH2   0  -0.822   3.8493  -1.9915   0.6473
 5V7  H1  H  HCR6  0   0.281  -3.5907   2.1309   0.4951
 5V7  H2  H  HCR6  0   0.273  -1.5944   3.6082   0.5697
 5V7  H3  H  HNR6  0   0.438  -3.8761  -2.5310  -0.3726
 5V7  H4  H  HCR6  0   0.304  -1.7216  -3.2562  -0.7123
 5V7  H5  H  HCR5  0   0.298   2.1797   2.1369  -1.1325
 5V7  H6  H  HNH2  0   0.401   3.4183  -2.5981   1.3274
 5V7  H7  H  HNH2  0   0.404   4.8423  -1.8815   0.7699

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
 5V7  O   C9  double    1.215  0.020  1.215
 5V7  C5  C4  aromatic  1.376  0.020  1.376
 5V7  C5  C6  aromatic  1.392  0.020  1.392
 5V7  C4  N2  aromatic  1.333  0.020  1.333
 5V7  C9  C6  single    1.466  0.020  1.466
 5V7  C9  N4  single    1.373  0.020  1.373
 5V7  C6  C7  aromatic  1.400  0.020  1.400
 5V7  N2  C3  aromatic  1.321  0.020  1.321
 5V7  N4  C8  single    1.358  0.020  1.358
 5V7  C7  C3  aromatic  1.417  0.020  1.417
 5V7  C7  N3  single    1.372  0.020  1.372
 5V7  C3  C1  single    1.473  0.020  1.473
 5V7  C8  N3  double    1.280  0.020  1.280
 5V7  C1  N1  aromatic  1.370  0.020  1.370
 5V7  C1  C2  aromatic  1.358  0.020  1.358
 5V7  N1  C   aromatic  1.295  0.020  1.295
 5V7  C2  S   aromatic  1.723  0.020  1.723
 5V7  C   S   aromatic  1.747  0.020  1.747
 5V7  C   N   single    1.354  0.020  1.354
 5V7  C5  H1  single    0.930  0.020  1.080
 5V7  C4  H2  single    0.930  0.020  1.080
 5V7  N4  H3  single    0.860  0.020  1.020
 5V7  C8  H4  single    0.930  0.020  1.080
 5V7  C2  H5  single    0.930  0.020  1.080
 5V7  N   H6  single    0.890  0.020  1.040
 5V7  N   H7  single    0.890  0.020  1.040

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
 5V7  N4  C9  C6  112.68  3.000
 5V7  N4  C9  O   122.29  3.000
 5V7  C6  C9  O   125.03  3.000
 5V7  C7  C6  C5  120.03  3.000
 5V7  C7  C6  C9  119.34  3.000
 5V7  C5  C6  C9  120.62  3.000
 5V7  H1  C5  C4  121.02  3.000
 5V7  H1  C5  C6  121.24  3.000
 5V7  C4  C5  C6  117.74  3.000
 5V7  H2  C4  N2  116.34  3.000
 5V7  H2  C4  C5  120.58  3.000
 5V7  N2  C4  C5  123.07  3.000
 5V7  C3  N2  C4  120.21  3.000
 5V7  H3  N4  C8  118.38  3.000
 5V7  H3  N4  C9  117.88  3.000
 5V7  C8  N4  C9  123.74  3.000
 5V7  H4  C8  N3  120.08  3.000
 5V7  H4  C8  N4  115.01  3.000
 5V7  N3  C8  N4  124.91  3.000
 5V7  C7  N3  C8  116.97  3.000
 5V7  C3  C7  N3  120.33  3.000
 5V7  N3  C7  C6  122.31  3.000
 5V7  C3  C7  C6  117.34  3.000
 5V7  C1  C3  C7  122.56  3.000
 5V7  C1  C3  N2  115.89  3.000
 5V7  C7  C3  N2  121.53  3.000
 5V7  C2  C1  N1  115.93  3.000
 5V7  C2  C1  C3  122.39  3.000
 5V7  N1  C1  C3  121.66  3.000
 5V7  C   N1  C1  111.05  3.000
 5V7  H5  C2  S   121.63  3.000
 5V7  H5  C2  C1  128.63  3.000
 5V7  S   C2  C1  109.75  3.000
 5V7  C   S   C2   88.87  3.000
 5V7  N   C   S   120.84  3.000
 5V7  N   C   N1  124.70  3.000
 5V7  S   C   N1  114.40  3.000
 5V7  H7  N   H6  113.91  3.000
 5V7  H7  N   C   118.50  3.000
 5V7  H6  N   C   115.59  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
 5V7  CONST_01  N2  C4  C5  C6    0.00  0.0  0
 5V7  CONST_02  N2  C3  C7  C6    0.00  0.0  0
 5V7  CONST_03  C1  C3  C7  C6  180.00  0.0  0
 5V7  CONST_04  C3  N2  C4  C5    0.00  0.0  0
 5V7  CONST_05  C3  C7  C6  C5    0.00  0.0  0
 5V7  CONST_06  C7  C6  C5  C4    0.00  0.0  0
 5V7  CONST_07  C7  C3  N2  C4    0.00  0.0  0
 5V7  CONST_08  C1  C3  N2  C4  180.00  0.0  0
 5V7  CONST_13  C   N1  C1  C3  180.00  0.0  0
 5V7  CONST_14  S   C2  C1  C3  180.00  0.0  0
 5V7  CONST_15  S   C   N1  C1    0.00  0.0  0
 5V7  CONST_16  C   S   C2  C1    0.00  0.0  0
 5V7  CONST_17  S   C2  C1  N1    0.00  0.0  0
 5V7  CONST_18  C2  S   C   N1    0.00  0.0  0
 5V7  CONST_19  C   N1  C1  C2    0.00  0.0  0
 5V7  CONST_20  C1  C3  C7  N3    0.00  0.0  0
 5V7  CONST_21  N3  C8  N4  C9    0.00  0.0  0
 5V7  CONST_22  C8  N4  C9  C6    0.00  0.0  0
 5V7  CONST_23  C7  N3  C8  N4    0.00  0.0  0
 5V7  CONST_24  N   C   N1  C1  180.00  0.0  0
 5V7  CONST_25  N   C   S   C2  180.00  0.0  0
 5V7  CONST_26  C8  N4  C9  O   180.00  0.0  0
 5V7  CONST_27  H1  C5  C6  C9    0.00  0.0  0
 5V7  CONST_28  H2  C4  C5  C6  180.00  0.0  0
 5V7  CONST_29  H5  C2  C1  C3    0.00  0.0  0
 5V7  CONST_30  H4  C8  N4  C9  180.00  0.0  0
 5V7  CONST_31  H3  N4  C9  C6  180.00  0.0  0

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
 5V7  plan-1  C3  0.020
 5V7  plan-1  C1  0.020
 5V7  plan-1  N1  0.020
 5V7  plan-1  C2  0.020
 5V7  plan-1  S   0.020
 5V7  plan-1  C   0.020
 5V7  plan-1  N   0.020
 5V7  plan-1  H5  0.020
 5V7  plan-2  O   0.020
 5V7  plan-2  C9  0.020
 5V7  plan-2  C6  0.020
 5V7  plan-2  C5  0.020
 5V7  plan-2  C4  0.020
 5V7  plan-2  N2  0.020
 5V7  plan-2  N4  0.020
 5V7  plan-2  C8  0.020
 5V7  plan-2  N3  0.020
 5V7  plan-2  C7  0.020
 5V7  plan-2  C3  0.020
 5V7  plan-2  C1  0.020
 5V7  plan-2  H1  0.020
 5V7  plan-2  H2  0.020
 5V7  plan-2  H3  0.020
 5V7  plan-2  H4  0.020
 5V7  plan-3  C   0.020
 5V7  plan-3  N   0.020
 5V7  plan-3  H6  0.020
 5V7  plan-3  H7  0.020

