# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 00:25:10 2020
#   Inital geometry file: a 72 line input string
#   Ligand name: 2-(dimethylamino)-6-methyl-pyrido[4,3-d]pyrimidin-5-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)c1ncc2C(=O)N(C)C=Cc2n1
#
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
 5TY  5TY  2-(dimethylamino)-6-methyl-pyrido[4,3-d]pyrimidin-5-one  ligand  27  15  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_5TY
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
 5TY  C5   C  CR66  0   0.398   0.1384  -0.7722  -0.0194
 5TY  C8   C  CR16  0  -0.444   1.0489  -1.8683  -0.0533
 5TY  C10  C  CR16  0   0.010  -0.2561   1.5692   0.0614
 5TY  C15  C  CH3   0  -0.514  -3.8027  -1.4738  -0.0290
 5TY  C1   C  CR66  0  -0.282   0.6753   0.5256   0.0405
 5TY  C2   C  CR6   0   0.559   2.1001   0.7798   0.0682
 5TY  C3   C  CR6   0   0.633  -1.9677   0.0849  -0.0161
 5TY  N4   N  N     0  -0.514  -1.1755  -0.9862  -0.0457
 5TY  N6   N  NR6   0  -0.529   2.8980  -0.3509   0.0314
 5TY  N7   N  N     0  -0.465  -1.5486   1.3740   0.0343
 5TY  C9   C  CR16  0   0.048   2.3735  -1.6080  -0.0259
 5TY  N11  N  NT    0  -0.477  -3.2924  -0.1180  -0.0353
 5TY  O12  O  O     0  -0.486   2.6047   1.8936   0.1198
 5TY  C14  C  CH3   0  -0.514  -4.2067   1.0058   0.0135
 5TY  H1   H  HCR6  0   0.273   0.6923  -2.8866  -0.0982
 5TY  H2   H  HCR6  0   0.274   0.0815   2.5993   0.1060
 5TY  H3   H  HCH3  0   0.259   4.6439   0.3424   0.9784
 5TY  H4   H  HCH3  0   0.257   4.8257  -1.1314   0.0203
 5TY  H5   H  HCH3  0   0.259   4.6712   0.4291  -0.7900
 5TY  H6   H  HCH3  0   0.240  -3.4783  -2.0237   0.8556
 5TY  H7   H  HCH3  0   0.247  -4.8883  -1.4433  -0.0294
 5TY  H8   H  HCH3  0   0.242  -3.4761  -2.0311  -0.9082
 5TY  H9   H  HCR6  0   0.311   3.0980  -2.4087  -0.0517
 5TY  H10  H  HCH3  0   0.239  -4.1963   1.5057   0.9842
 5TY  H11  H  HCH3  0   0.246  -3.9680   1.7469  -0.7470
 5TY  H12  H  HCH3  0   0.247  -5.2136   0.6432  -0.1700
 5TY  C13  C  CH3   0  -0.518   4.3406  -0.1608   0.0625

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
 5TY  C15  N11  single    1.449  0.020  1.449
 5TY  C14  N11  single    1.450  0.020  1.450
 5TY  N11  C3   single    1.340  0.020  1.340
 5TY  C3   N4   aromatic  1.333  0.020  1.333
 5TY  C3   N7   aromatic  1.356  0.020  1.356
 5TY  N4   C5   aromatic  1.331  0.020  1.331
 5TY  N7   C10  aromatic  1.307  0.020  1.307
 5TY  C5   C8   single    1.425  0.020  1.425
 5TY  C5   C1   aromatic  1.406  0.020  1.406
 5TY  C8   C9   double    1.350  0.020  1.350
 5TY  C9   N6   single    1.363  0.020  1.363
 5TY  C10  C1   aromatic  1.399  0.020  1.399
 5TY  C1   C2   single    1.448  0.020  1.448
 5TY  N6   C2   single    1.384  0.020  1.384
 5TY  N6   C13  single    1.455  0.020  1.455
 5TY  C2   O12  double    1.224  0.020  1.224
 5TY  C8   H1   single    0.930  0.020  1.080
 5TY  C10  H2   single    0.930  0.020  1.080
 5TY  C13  H3   single    0.970  0.020  1.090
 5TY  C13  H4   single    0.970  0.020  1.090
 5TY  C13  H5   single    0.970  0.020  1.090
 5TY  C15  H6   single    0.970  0.020  1.090
 5TY  C15  H7   single    0.970  0.020  1.090
 5TY  C15  H8   single    0.970  0.020  1.090
 5TY  C9   H9   single    0.930  0.020  1.080
 5TY  C14  H10  single    0.970  0.020  1.090
 5TY  C14  H11  single    0.970  0.020  1.090
 5TY  C14  H12  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
 5TY  N4   C5   C1   121.74  3.000
 5TY  C1   C5   C8   117.84  3.000
 5TY  N4   C5   C8   120.42  3.000
 5TY  H1   C8   C9   120.44  3.000
 5TY  H1   C8   C5   121.01  3.000
 5TY  C9   C8   C5   118.55  3.000
 5TY  H2   C10  N7   116.76  3.000
 5TY  H2   C10  C1   120.11  3.000
 5TY  N7   C10  C1   123.13  3.000
 5TY  H8   C15  H7   108.26  3.000
 5TY  H8   C15  H6   107.88  3.000
 5TY  H7   C15  H6   108.16  3.000
 5TY  H8   C15  N11  111.66  3.000
 5TY  H7   C15  N11  109.02  3.000
 5TY  H6   C15  N11  111.75  3.000
 5TY  C2   C1   C10  121.60  3.000
 5TY  C2   C1   C5   122.61  3.000
 5TY  C10  C1   C5   115.79  3.000
 5TY  O12  C2   N6   120.45  3.000
 5TY  O12  C2   C1   124.50  3.000
 5TY  N6   C2   C1   115.04  3.000
 5TY  N11  C3   N7   116.73  3.000
 5TY  N7   C3   N4   125.52  3.000
 5TY  N11  C3   N4   117.75  3.000
 5TY  C3   N4   C5   117.20  3.000
 5TY  C9   N6   C2   122.17  3.000
 5TY  C2   N6   C13  117.65  3.000
 5TY  C9   N6   C13  120.18  3.000
 5TY  C3   N7   C10  116.62  3.000
 5TY  H9   C9   N6   115.24  3.000
 5TY  H9   C9   C8   120.97  3.000
 5TY  N6   C9   C8   123.79  3.000
 5TY  C14  N11  C3   120.37  3.000
 5TY  C3   N11  C15  119.32  3.000
 5TY  C14  N11  C15  120.22  3.000
 5TY  H12  C14  H11  108.22  3.000
 5TY  H12  C14  H10  108.18  3.000
 5TY  H11  C14  H10  107.90  3.000
 5TY  H12  C14  N11  108.68  3.000
 5TY  H11  C14  N11  111.47  3.000
 5TY  H10  C14  N11  112.26  3.000
 5TY  H5   C13  H4   108.56  3.000
 5TY  H5   C13  H3   108.91  3.000
 5TY  H4   C13  H3   108.76  3.000
 5TY  H5   C13  N6   110.81  3.000
 5TY  H4   C13  N6   108.98  3.000
 5TY  H3   C13  N6   110.78  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
 5TY  CONST_01  N7   C3   N4   C5     0.00   0.0  0
 5TY  CONST_02  N7   C10  C1   C5     0.00   0.0  0
 5TY  CONST_03  N4   C3   N7   C10    0.00   0.0  0
 5TY  CONST_04  N4   C5   C1   C10    0.00   0.0  0
 5TY  CONST_05  C3   N4   C5   C1     0.00   0.0  0
 5TY  CONST_06  C3   N7   C10  C1     0.00   0.0  0
 5TY  CONST_07  C9   N6   C2   C1     0.00   0.0  0
 5TY  CONST_08  N11  C3   N4   C5   180.00   0.0  0
 5TY  CONST_09  N11  C3   N7   C10  180.00   0.0  0
 5TY  CONST_10  C1   C2   N6   C13  180.00   0.0  0
 5TY  CONST_11  O12  C2   N6   C9   180.00   0.0  0
 5TY  CONST_12  H2   C10  C1   C5   180.00   0.0  0
 5TY  CONST_13  N4   C3   N11  C15    0.00   0.0  0
 5TY  CONST_14  N7   C3   N11  C15  180.00   0.0  0
 5TY  CONST_15  C14  N11  C3   N4   180.00   0.0  0
 5TY  CONST_16  C14  N11  C3   N7     0.00   0.0  0
 5TY  CONST_17  O12  C2   N6   C13    0.00   0.0  0
 5TY  Var_01    H3   C13  N6   C2    60.81  30.0  3
 5TY  Var_02    H6   C15  N11  C3    59.53  30.0  3
 5TY  Var_03    H10  C14  N11  C3   -69.25  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
 5TY  plan-1  C5   0.020
 5TY  plan-1  C8   0.020
 5TY  plan-1  C10  0.020
 5TY  plan-1  C1   0.020
 5TY  plan-1  C2   0.020
 5TY  plan-1  C3   0.020
 5TY  plan-1  N4   0.020
 5TY  plan-1  N6   0.020
 5TY  plan-1  N7   0.020
 5TY  plan-1  C9   0.020
 5TY  plan-1  N11  0.020
 5TY  plan-1  O12  0.020
 5TY  plan-1  H1   0.020
 5TY  plan-1  H2   0.020
 5TY  plan-1  H9   0.020
 5TY  plan-1  C13  0.020
 5TY  plan-2  C15  0.020
 5TY  plan-2  C3   0.020
 5TY  plan-2  N11  0.020
 5TY  plan-2  C14  0.020

