# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 02:21:41 2020
#   Inital geometry file: a 49 line input string
#   Ligand name: pteridine-2,4(1H,3H)-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1NC(=O)c2nccnc2N1
#
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
 LUZ  LUZ  pteridine-2,4(1H,3H)-dione  ligand  16  12  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LUZ
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
 LUZ  N1   N  NR16  0  -0.728  -0.7890  -1.3863   0.0122
 LUZ  C2   C  CR6   0   0.685  -1.9581  -0.6783   0.0006
 LUZ  C10  C  CR66  0   0.545   0.4505  -0.8146   0.0106
 LUZ  O2   O  O     0  -0.457  -3.0480  -1.2030   0.0008
 LUZ  N3   N  NR16  0  -0.722  -1.8004   0.6925  -0.0113
 LUZ  C4   C  CR6   0   0.560  -0.6280   1.4146  -0.0103
 LUZ  O4   O  O     0  -0.417  -0.6190   2.6231  -0.0175
 LUZ  C4A  C  CR66  0  -0.003   0.5801   0.5741  -0.0002
 LUZ  N5   N  N     0  -0.341   1.7708   1.1534  -0.0014
 LUZ  C5A  C  CR16  0  -0.132   2.8262   0.3650   0.0078
 LUZ  C9A  C  CR16  0  -0.069   2.6867  -1.0259   0.0187
 LUZ  N10  N  N     0  -0.382   1.5075  -1.6154   0.0200
 LUZ  HN1  H  HNR6  0   0.436  -0.8527  -2.3961   0.0205
 LUZ  HN3  H  HNR6  0   0.437  -2.6612   1.2266  -0.0197
 LUZ  H5A  H  HCR6  0   0.290   3.8064   0.8231   0.0072
 LUZ  H9A  H  HCR6  0   0.297   3.5608  -1.6649   0.0271

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
 LUZ  N1   C2   single    1.367  0.020  1.367
 LUZ  N1   C10  single    1.365  0.020  1.365
 LUZ  C2   O2   double    1.210  0.020  1.210
 LUZ  C2   N3   single    1.380  0.020  1.380
 LUZ  C10  C4A  aromatic  1.395  0.020  1.395
 LUZ  C10  N10  aromatic  1.326  0.020  1.326
 LUZ  N3   C4   single    1.377  0.020  1.377
 LUZ  C4   O4   double    1.209  0.020  1.209
 LUZ  C4   C4A  single    1.472  0.020  1.472
 LUZ  C4A  N5   aromatic  1.324  0.020  1.324
 LUZ  N5   C5A  aromatic  1.317  0.020  1.317
 LUZ  C5A  C9A  aromatic  1.398  0.020  1.398
 LUZ  C9A  N10  aromatic  1.318  0.020  1.318
 LUZ  N1   HN1  single    0.860  0.020  1.020
 LUZ  N3   HN3  single    0.860  0.020  1.020
 LUZ  C5A  H5A  single    0.930  0.020  1.080
 LUZ  C9A  H9A  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
 LUZ  HN1  N1   C10  118.37  3.000
 LUZ  HN1  N1   C2   117.59  3.000
 LUZ  C10  N1   C2   124.04  3.000
 LUZ  N3   C2   O2   122.27  3.000
 LUZ  N3   C2   N1   114.64  3.000
 LUZ  O2   C2   N1   123.09  3.000
 LUZ  N10  C10  C4A  121.82  3.000
 LUZ  N10  C10  N1   118.09  3.000
 LUZ  C4A  C10  N1   120.09  3.000
 LUZ  HN3  N3   C4   116.55  3.000
 LUZ  HN3  N3   C2   115.26  3.000
 LUZ  C4   N3   C2   128.19  3.000
 LUZ  C4A  C4   O4   124.40  3.000
 LUZ  C4A  C4   N3   113.55  3.000
 LUZ  O4   C4   N3   122.06  3.000
 LUZ  N5   C4A  C4   119.23  3.000
 LUZ  N5   C4A  C10  121.27  3.000
 LUZ  C4   C4A  C10  119.49  3.000
 LUZ  C5A  N5   C4A  117.30  3.000
 LUZ  H5A  C5A  C9A  120.77  3.000
 LUZ  H5A  C5A  N5   118.19  3.000
 LUZ  C9A  C5A  N5   121.04  3.000
 LUZ  H9A  C9A  N10  117.27  3.000
 LUZ  H9A  C9A  C5A  120.45  3.000
 LUZ  N10  C9A  C5A  122.28  3.000
 LUZ  C9A  N10  C10  116.29  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
 LUZ  CONST_01  C5A  N5   C4A  C10    0.00  0.0  0
 LUZ  CONST_02  C5A  C9A  N10  C10    0.00  0.0  0
 LUZ  CONST_03  C9A  N10  C10  C4A    0.00  0.0  0
 LUZ  CONST_04  C9A  C5A  N5   C4A    0.00  0.0  0
 LUZ  CONST_05  N10  C10  C4A  N5     0.00  0.0  0
 LUZ  CONST_06  N10  C9A  C5A  N5     0.00  0.0  0
 LUZ  CONST_07  C4   N3   C2   N1     0.00  0.0  0
 LUZ  CONST_08  C4A  C4   N3   C2     0.00  0.0  0
 LUZ  CONST_09  N3   C2   N1   C10    0.00  0.0  0
 LUZ  CONST_10  O4   C4   N3   C2   180.00  0.0  0
 LUZ  CONST_11  O2   C2   N1   C10  180.00  0.0  0
 LUZ  CONST_12  C4   N3   C2   O2   180.00  0.0  0
 LUZ  CONST_13  H9A  C9A  N10  C10  180.00  0.0  0
 LUZ  CONST_14  H5A  C5A  N5   C4A  180.00  0.0  0
 LUZ  CONST_15  HN3  N3   C2   N1   180.00  0.0  0
 LUZ  CONST_16  HN1  N1   C2   N3   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
 LUZ  plan-1  N1   0.020
 LUZ  plan-1  C2   0.020
 LUZ  plan-1  C10  0.020
 LUZ  plan-1  O2   0.020
 LUZ  plan-1  N3   0.020
 LUZ  plan-1  C4   0.020
 LUZ  plan-1  O4   0.020
 LUZ  plan-1  C4A  0.020
 LUZ  plan-1  N5   0.020
 LUZ  plan-1  C5A  0.020
 LUZ  plan-1  C9A  0.020
 LUZ  plan-1  N10  0.020
 LUZ  plan-1  HN1  0.020
 LUZ  plan-1  HN3  0.020
 LUZ  plan-1  H5A  0.020
 LUZ  plan-1  H9A  0.020

