# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 00:19:09 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: 8-(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: O=C1NC=Nc2c1ccnc2c3cscn3
#
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
 5UB  5UB  8-(1,3-thiazol-4-yl)-3~{H}-pyrido[3,4-d]pyrimidin-4-one  ligand  22  16  .  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_5UB
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
 5UB  O   O  O     0  -0.437  -4.4344   0.0222  -0.0043
 5UB  C   C  CR6   0   0.572  -3.2916  -0.3847  -0.0616
 5UB  C3  C  CR66  0  -0.030  -2.0938   0.4562   0.0217
 5UB  C4  C  CR16  0  -0.338  -2.2011   1.8393   0.1342
 5UB  C5  C  CR16  0  -0.083  -1.0371   2.5732   0.1719
 5UB  N2  N  N     0  -0.401   0.1744   2.0169   0.1442
 5UB  C6  C  CR6   0   0.118   0.2977   0.7055   0.0626
 5UB  C2  C  CR66  0   0.202  -0.8302  -0.1447  -0.0346
 5UB  N1  N  N     0  -0.438  -0.6643  -1.4945  -0.2147
 5UB  C1  C  CR16  0   0.149  -1.7282  -2.2023  -0.2998
 5UB  N   N  NR16  0  -0.658  -2.9931  -1.7163  -0.2188
 5UB  C7  C  CR5   0   0.309   1.6763   0.1889   0.0469
 5UB  N3  N  N     0  -0.356   2.0293  -0.9501   0.7160
 5UB  C9  C  CR15  0  -0.234   3.2929  -1.1843   0.5972
 5UB  S   S  S2    0   0.234   4.1562  -0.0368  -0.3498
 5UB  C8  C  CR15  0  -0.522   2.7037   0.8244  -0.5877
 5UB  H1  H  HCR6  0   0.283  -3.1659   2.3246   0.1809
 5UB  H2  H  HCR6  0   0.275  -1.0689   3.6537   0.2370
 5UB  H3  H  HCR6  0   0.305  -1.6572  -3.2724  -0.4485
 5UB  H4  H  HNR6  0   0.439  -3.7640  -2.3676  -0.2966
 5UB  H5  H  HCR5  0   0.302   3.7991  -2.0244   1.0517
 5UB  H6  H  HCR5  0   0.310   2.6659   1.7286  -1.1738

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
 5UB  O   C   double    1.214  0.020  1.214
 5UB  C4  C5  aromatic  1.377  0.020  1.377
 5UB  C4  C3  aromatic  1.392  0.020  1.392
 5UB  C5  N2  aromatic  1.333  0.020  1.333
 5UB  C   C3  single    1.466  0.020  1.466
 5UB  C   N   single    1.374  0.020  1.374
 5UB  C3  C2  aromatic  1.400  0.020  1.400
 5UB  N2  C6  aromatic  1.320  0.020  1.320
 5UB  N   C1  single    1.358  0.020  1.358
 5UB  C2  C6  aromatic  1.416  0.020  1.416
 5UB  C2  N1  single    1.372  0.020  1.372
 5UB  C6  C7  single    1.472  0.020  1.472
 5UB  C1  N1  double    1.281  0.020  1.281
 5UB  C7  N3  aromatic  1.367  0.020  1.367
 5UB  C7  C8  aromatic  1.365  0.020  1.365
 5UB  N3  C9  aromatic  1.291  0.020  1.291
 5UB  C8  S   aromatic  1.705  0.020  1.705
 5UB  C9  S   aromatic  1.720  0.020  1.720
 5UB  C4  H1  single    0.930  0.020  1.080
 5UB  C5  H2  single    0.930  0.020  1.080
 5UB  C1  H3  single    0.930  0.020  1.080
 5UB  N   H4  single    0.860  0.020  1.020
 5UB  C9  H5  single    0.930  0.020  1.080
 5UB  C8  H6  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
 5UB  N   C   C3  112.64  3.000
 5UB  N   C   O   122.32  3.000
 5UB  C3  C   O   125.04  3.000
 5UB  C2  C3  C4  119.95  3.000
 5UB  C2  C3  C   119.27  3.000
 5UB  C4  C3  C   120.77  3.000
 5UB  H1  C4  C5  120.94  3.000
 5UB  H1  C4  C3  121.23  3.000
 5UB  C5  C4  C3  117.83  3.000
 5UB  H2  C5  N2  116.37  3.000
 5UB  H2  C5  C4  120.58  3.000
 5UB  N2  C5  C4  123.05  3.000
 5UB  C6  N2  C5  120.05  3.000
 5UB  C7  C6  C2  122.32  3.000
 5UB  C7  C6  N2  115.90  3.000
 5UB  C2  C6  N2  121.77  3.000
 5UB  N1  C2  C6  120.23  3.000
 5UB  N1  C2  C3  122.45  3.000
 5UB  C6  C2  C3  117.29  3.000
 5UB  C1  N1  C2  116.88  3.000
 5UB  H3  C1  N   115.03  3.000
 5UB  H3  C1  N1  120.07  3.000
 5UB  N   C1  N1  124.90  3.000
 5UB  H4  N   C1  118.34  3.000
 5UB  H4  N   C   117.84  3.000
 5UB  C1  N   C   123.80  3.000
 5UB  C8  C7  N3  114.91  3.000
 5UB  C8  C7  C6  123.13  3.000
 5UB  N3  C7  C6  121.92  3.000
 5UB  C9  N3  C7  111.04  3.000
 5UB  H5  C9  S   120.99  3.000
 5UB  H5  C9  N3  124.11  3.000
 5UB  S   C9  N3  114.89  3.000
 5UB  C8  S   C9   89.21  3.000
 5UB  H6  C8  S   121.95  3.000
 5UB  H6  C8  C7  128.10  3.000
 5UB  S   C8  C7  109.95  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
 5UB  CONST_01  N2  C5  C4  C3    0.00  0.0  0
 5UB  CONST_02  N2  C6  C2  C3    0.00  0.0  0
 5UB  CONST_03  C7  C6  C2  C3  180.00  0.0  0
 5UB  CONST_04  C6  N2  C5  C4    0.00  0.0  0
 5UB  CONST_05  C6  C2  C3  C4    0.00  0.0  0
 5UB  CONST_06  C2  C3  C4  C5    0.00  0.0  0
 5UB  CONST_07  C2  C6  N2  C5    0.00  0.0  0
 5UB  CONST_08  C7  C6  N2  C5  180.00  0.0  0
 5UB  CONST_11  C9  N3  C7  C6  180.00  0.0  0
 5UB  CONST_12  S   C8  C7  C6  180.00  0.0  0
 5UB  CONST_15  S   C9  N3  C7    0.00  0.0  0
 5UB  CONST_16  C9  S   C8  C7    0.00  0.0  0
 5UB  CONST_17  S   C8  C7  N3    0.00  0.0  0
 5UB  CONST_18  C8  S   C9  N3    0.00  0.0  0
 5UB  CONST_19  C8  C7  N3  C9    0.00  0.0  0
 5UB  CONST_20  C7  C6  C2  N1    0.00  0.0  0
 5UB  CONST_21  N1  C1  N   C     0.00  0.0  0
 5UB  CONST_22  C1  N   C   C3    0.00  0.0  0
 5UB  CONST_23  N   C1  N1  C2    0.00  0.0  0
 5UB  CONST_24  C1  N   C   O   180.00  0.0  0
 5UB  CONST_25  H1  C4  C3  C     0.00  0.0  0
 5UB  CONST_26  H2  C5  C4  C3  180.00  0.0  0
 5UB  CONST_27  H6  C8  C7  C6    0.00  0.0  0
 5UB  CONST_28  H5  C9  N3  C7  180.00  0.0  0
 5UB  CONST_29  H3  C1  N   C   180.00  0.0  0
 5UB  CONST_30  H4  N   C   C3  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
 5UB  plan-1  C6  0.020
 5UB  plan-1  C7  0.020
 5UB  plan-1  N3  0.020
 5UB  plan-1  C9  0.020
 5UB  plan-1  S   0.020
 5UB  plan-1  C8  0.020
 5UB  plan-1  H5  0.020
 5UB  plan-1  H6  0.020
 5UB  plan-2  O   0.020
 5UB  plan-2  C   0.020
 5UB  plan-2  C3  0.020
 5UB  plan-2  C4  0.020
 5UB  plan-2  C5  0.020
 5UB  plan-2  N2  0.020
 5UB  plan-2  C6  0.020
 5UB  plan-2  C2  0.020
 5UB  plan-2  N1  0.020
 5UB  plan-2  C1  0.020
 5UB  plan-2  N   0.020
 5UB  plan-2  C7  0.020
 5UB  plan-2  H1  0.020
 5UB  plan-2  H2  0.020
 5UB  plan-2  H3  0.020
 5UB  plan-2  H4  0.020

