# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 12:39:37 2020
#   Inital geometry file: a 85 line input string
#   Ligand name: 6-acetyl-2-amino-7,7-dimethyl-7,8-dihydropteridin-4(3H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)C1=NC2=C(NC1(C)C)N=C(N)NC2=O
#
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
 WSD  WSD  6-acetyl-2-amino-7,7-dimethyl-7,8-dihydropteridin-4(3H)-one  ligand  30  17  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_WSD
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
 WSD  O4A   O  O     0  -0.479  -1.6717  -2.7321   0.1761
 WSD  C04   C  CR6   0   0.503  -1.7350  -1.5162   0.0847
 WSD  C4A   C  CR6   0  -0.118  -0.6517  -0.5890   0.0297
 WSD  N05   N  N     0  -0.349   0.6254  -1.0419  -0.0212
 WSD  N03   N  NR16  0  -0.720  -2.9872  -0.8947   0.0270
 WSD  C02   C  CR6   0   0.716  -3.1659   0.4404  -0.1148
 WSD  N02   N  NH2   0  -0.817  -4.4116   0.8952  -0.1881
 WSD  N01   N  N     0  -0.524  -2.1666   1.2945  -0.1828
 WSD  C8A   C  CR6   0   0.540  -0.9324   0.7824  -0.0975
 WSD  N08   N  NH1   0  -0.647   0.0960   1.6192  -0.1939
 WSD  C07   C  CT    0   0.035   1.4868   1.2796   0.1271
 WSD  C12   C  CH3   0  -0.651   2.3594   2.0754  -0.8446
 WSD  C11   C  CH3   0  -0.627   1.7839   1.6864   1.5741
 WSD  C06   C  C     0   0.091   1.6233  -0.2358  -0.0222
 WSD  C09   C  C     0   0.338   2.9572  -0.8818  -0.0417
 WSD  O09   O  O     0  -0.407   3.9806  -0.2423   0.1175
 WSD  C10   C  CH3   0  -0.755   2.9996  -2.3768  -0.2312
 WSD  H021  H  HNH2  0   0.423  -5.2143   0.2947  -0.1110
 WSD  H022  H  HNH2  0   0.420  -4.5669   1.8856  -0.2674
 WSD  H08   H  HNH1  0   0.396  -0.1218   2.6010  -0.2906
 WSD  H121  H  HCH3  0   0.233   2.0985   3.1342  -0.7810
 WSD  H122  H  HCH3  0   0.253   3.4140   1.9828  -0.6074
 WSD  H123  H  HCH3  0   0.239   2.1990   1.7507  -1.8730
 WSD  H111  H  HCH3  0   0.236   1.1469   1.1421   2.2727
 WSD  H112  H  HCH3  0   0.242   2.8238   1.4887   1.8291
 WSD  H113  H  HCH3  0   0.236   1.6001   2.7544   1.7083
 WSD  H101  H  HCH3  0   0.257   2.4026  -2.6955  -1.0837
 WSD  H102  H  HCH3  0   0.249   4.0303  -2.6972  -0.3696
 WSD  H103  H  HCH3  0   0.263   2.5925  -2.8832   0.6451
 WSD  H03   H  HNR6  0   0.424  -3.7945  -1.5026   0.0726

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
 WSD  O4A  C04   double  1.221  0.020  1.221
 WSD  C04  C4A   single  1.427  0.020  1.427
 WSD  C04  N03   single  1.399  0.020  1.399
 WSD  C4A  N05   single  1.356  0.020  1.356
 WSD  C4A  C8A   double  1.406  0.020  1.406
 WSD  N05  C06   double  1.283  0.020  1.283
 WSD  N03  C02   single  1.354  0.020  1.354
 WSD  C02  N02   single  1.328  0.020  1.328
 WSD  C02  N01   double  1.316  0.020  1.316
 WSD  N01  C8A   single  1.339  0.020  1.339
 WSD  C8A  N08   single  1.329  0.020  1.329
 WSD  N08  C07   single  1.467  0.020  1.467
 WSD  C07  C12   single  1.529  0.020  1.529
 WSD  C07  C11   single  1.532  0.020  1.532
 WSD  C07  C06   single  1.529  0.020  1.529
 WSD  C06  C09   single  1.482  0.020  1.482
 WSD  C09  O09   double  1.217  0.020  1.217
 WSD  C09  C10   single  1.508  0.020  1.508
 WSD  N02  H021  single  0.860  0.020  1.020
 WSD  N02  H022  single  0.860  0.020  1.020
 WSD  N08  H08   single  0.860  0.020  1.020
 WSD  C12  H121  single  0.970  0.020  1.090
 WSD  C12  H122  single  0.970  0.020  1.090
 WSD  C12  H123  single  0.970  0.020  1.090
 WSD  C11  H111  single  0.970  0.020  1.090
 WSD  C11  H112  single  0.970  0.020  1.090
 WSD  C11  H113  single  0.970  0.020  1.090
 WSD  C10  H101  single  0.970  0.020  1.090
 WSD  C10  H102  single  0.970  0.020  1.090
 WSD  C10  H103  single  0.970  0.020  1.090
 WSD  N03  H03   single  0.860  0.020  1.020

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
 WSD  N03   C04  C4A   112.90  3.000
 WSD  N03   C04  O4A   119.46  3.000
 WSD  C4A   C04  O4A   127.63  3.000
 WSD  C8A   C4A  N05   120.70  3.000
 WSD  C8A   C4A  C04   119.07  3.000
 WSD  N05   C4A  C04   119.96  3.000
 WSD  C06   N05  C4A   121.52  3.000
 WSD  H03   N03  C02   119.46  3.000
 WSD  H03   N03  C04   116.45  3.000
 WSD  C02   N03  C04   124.07  3.000
 WSD  N01   C02  N02   119.14  3.000
 WSD  N01   C02  N03   123.02  3.000
 WSD  N02   C02  N03   117.84  3.000
 WSD  H022  N02  H021  118.10  3.000
 WSD  H022  N02  C02   119.11  3.000
 WSD  H021  N02  C02   122.69  3.000
 WSD  C8A   N01  C02   116.64  3.000
 WSD  N08   C8A  N01   117.89  3.000
 WSD  N08   C8A  C4A   117.79  3.000
 WSD  N01   C8A  C4A   124.26  3.000
 WSD  H08   N08  C07   116.76  3.000
 WSD  H08   N08  C8A   116.86  3.000
 WSD  C07   N08  C8A   124.88  3.000
 WSD  C06   C07  C11   109.76  3.000
 WSD  C06   C07  C12   113.75  3.000
 WSD  C11   C07  C12   110.57  3.000
 WSD  C06   C07  N08   107.02  3.000
 WSD  C11   C07  N08   109.20  3.000
 WSD  C12   C07  N08   106.35  3.000
 WSD  H123  C12  H122  108.89  3.000
 WSD  H123  C12  H121  107.96  3.000
 WSD  H122  C12  H121  107.59  3.000
 WSD  H123  C12  C07   111.13  3.000
 WSD  H122  C12  C07   111.80  3.000
 WSD  H121  C12  C07   109.34  3.000
 WSD  H113  C11  H112  108.03  3.000
 WSD  H113  C11  H111  108.12  3.000
 WSD  H112  C11  H111  108.49  3.000
 WSD  H113  C11  C07   110.06  3.000
 WSD  H112  C11  C07   110.99  3.000
 WSD  H111  C11  C07   111.05  3.000
 WSD  C09   C06  C07   120.90  3.000
 WSD  C09   C06  N05   115.22  3.000
 WSD  C07   C06  N05   123.60  3.000
 WSD  C10   C09  O09   120.91  3.000
 WSD  C10   C09  C06   117.33  3.000
 WSD  O09   C09  C06   121.73  3.000
 WSD  H103  C10  H102  108.60  3.000
 WSD  H103  C10  H101  106.77  3.000
 WSD  H102  C10  H101  109.49  3.000
 WSD  H103  C10  C09   110.42  3.000
 WSD  H102  C10  C09   109.55  3.000
 WSD  H101  C10  C09   111.92  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
 WSD  CONST_01  N01   C02  N03  C04     0.00   0.0  0
 WSD  CONST_02  C02   N03  C04  C4A     0.00   0.0  0
 WSD  CONST_03  C02   N01  C8A  C4A     0.00   0.0  0
 WSD  CONST_04  C07   N08  C8A  C4A     0.00   0.0  0
 WSD  CONST_05  C8A   N01  C02  N03     0.00   0.0  0
 WSD  CONST_06  N08   C8A  N01  C02   180.00   0.0  0
 WSD  CONST_07  C07   N08  C8A  N01   180.00   0.0  0
 WSD  CONST_08  C02   N03  C04  O4A   180.00   0.0  0
 WSD  CONST_09  N02   C02  N03  C04   180.00   0.0  0
 WSD  CONST_10  C8A   N01  C02  N02   180.00   0.0  0
 WSD  CONST_11  H03   N03  C04  C4A   180.00   0.0  0
 WSD  CONST_12  H08   N08  C8A  C4A   180.00   0.0  0
 WSD  CONST_13  H021  N02  C02  N03     0.00   0.0  0
 WSD  CONST_14  H022  N02  C02  N03   180.00   0.0  0
 WSD  Var_01    C07   C06  N05  C4A     4.26  30.0  1
 WSD  Var_02    N08   C07  C06  N05   -18.85  30.0  1
 WSD  Var_03    C06   C07  N08  C8A    24.27  30.0  1
 WSD  Var_04    O09   C09  C06  N05  -170.99  30.0  2
 WSD  Var_05    H121  C12  C07  N08    54.08  30.0  3
 WSD  Var_06    H111  C11  C07  N08    61.83  30.0  3
 WSD  Var_07    H101  C10  C09  C06    50.24  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
 WSD  plan-1  C06   0.020
 WSD  plan-1  C09   0.020
 WSD  plan-1  O09   0.020
 WSD  plan-1  C10   0.020
 WSD  plan-2  O4A   0.020
 WSD  plan-2  C04   0.020
 WSD  plan-2  C4A   0.020
 WSD  plan-2  N05   0.020
 WSD  plan-2  N03   0.020
 WSD  plan-2  C02   0.020
 WSD  plan-2  N02   0.020
 WSD  plan-2  N01   0.020
 WSD  plan-2  C8A   0.020
 WSD  plan-2  N08   0.020
 WSD  plan-2  C07   0.020
 WSD  plan-2  H021  0.020
 WSD  plan-2  H022  0.020
 WSD  plan-2  H08   0.020
 WSD  plan-2  H03   0.020

