# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 00:02:20 2020
#   Inital geometry file: a 74 line input string
#   Ligand name: 6-amino-2-(methylamino)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNc1[nH]c2cc3N=C(N)NC(=O)c3cc2n1
#
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
 2WU  2WU  6-amino-2-(methylamino)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one  ligand  27  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_2WU
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
 2WU  N1   N  NR15  0  -0.748   2.6018   0.9255  -0.0669
 2WU  N3   N  N     0  -0.539   2.5033  -1.3111  -0.0704
 2WU  C4   C  CR5   0   0.676   3.2887  -0.2612  -0.0824
 2WU  C5   C  CH3   0  -0.545   5.4618   0.8712   0.0233
 2WU  C6   C  CR56  0   0.175   1.2273  -0.7967  -0.0487
 2WU  C7   C  CR16  0  -0.397   0.0056  -1.4305  -0.0297
 2WU  C8   C  CR66  0  -0.138  -1.1550  -0.6449  -0.0068
 2WU  C10  C  CR6   0   0.639  -3.3793   0.9551   0.0442
 2WU  C1   C  CR66  0   0.257  -1.1042   0.7689  -0.0038
 2WU  C2   C  CR16  0  -0.410   0.1422   1.4125  -0.0251
 2WU  C3   C  CR56  0   0.383   1.2664   0.6206  -0.0463
 2WU  N2   N  NH1   0  -0.677   4.6269  -0.2960  -0.1216
 2WU  C9   C  CR6   0   0.545  -2.4562  -1.2883   0.0153
 2WU  O1   O  O     0  -0.471  -2.6558  -2.4934   0.0138
 2WU  N4   N  NR16  0  -0.718  -3.5141  -0.4073   0.0422
 2WU  N5   N  NH2   0  -0.835  -4.5267   1.6635   0.1281
 2WU  N6   N  N     0  -0.526  -2.2325   1.5496   0.0166
 2WU  H1   H  HNR5  0   0.426   2.9982   1.8522  -0.0828
 2WU  H3   H  HCH3  0   0.241   5.3102   1.3820   0.9776
 2WU  H4   H  HCH3  0   0.270   6.4996   0.5567  -0.0279
 2WU  H5   H  HCH3  0   0.244   5.2950   1.5874  -0.7832
 2WU  H6   H  HCR6  0   0.253  -0.0655  -2.5103  -0.0319
 2WU  H7   H  HCR6  0   0.261   0.1941   2.4934  -0.0233
 2WU  H8   H  HNH1  0   0.405   5.0472  -1.2048  -0.0295
 2WU  H9   H  HNR6  0   0.420  -4.4409  -0.8120   0.0722
 2WU  H10  H  HNH2  0   0.406  -5.3944   1.2411  -0.1581
 2WU  H11  H  HNH2  0   0.403  -4.4529   2.6502  -0.0552

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
 2WU  C5   N2   single    1.442  0.020  1.442
 2WU  N2   C4   single    1.339  0.020  1.339
 2WU  C4   N1   aromatic  1.371  0.020  1.371
 2WU  C4   N3   aromatic  1.311  0.020  1.311
 2WU  N1   C3   aromatic  1.370  0.020  1.370
 2WU  N3   C6   aromatic  1.376  0.020  1.376
 2WU  C3   C6   aromatic  1.418  0.020  1.418
 2WU  C3   C2   aromatic  1.375  0.020  1.375
 2WU  C6   C7   aromatic  1.376  0.020  1.376
 2WU  C2   C1   aromatic  1.403  0.020  1.403
 2WU  C7   C8   aromatic  1.402  0.020  1.402
 2WU  C1   C8   aromatic  1.415  0.020  1.415
 2WU  C1   N6   single    1.372  0.020  1.372
 2WU  C8   C9   single    1.452  0.020  1.452
 2WU  N6   C10  double    1.292  0.020  1.292
 2WU  C9   O1   double    1.222  0.020  1.222
 2WU  C9   N4   single    1.377  0.020  1.377
 2WU  C10  N4   single    1.369  0.020  1.369
 2WU  C10  N5   single    1.351  0.020  1.351
 2WU  N1   H1   single    0.860  0.020  1.020
 2WU  C5   H3   single    0.970  0.020  1.090
 2WU  C5   H4   single    0.970  0.020  1.090
 2WU  C5   H5   single    0.970  0.020  1.090
 2WU  C7   H6   single    0.930  0.020  1.080
 2WU  C2   H7   single    0.930  0.020  1.080
 2WU  N2   H8   single    0.860  0.020  1.020
 2WU  N4   H9   single    0.860  0.020  1.020
 2WU  N5   H10  single    0.890  0.020  1.040
 2WU  N5   H11  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
 2WU  H1   N1   C3   126.02  3.000
 2WU  H1   N1   C4   126.76  3.000
 2WU  C3   N1   C4   107.21  3.000
 2WU  C6   N3   C4   104.85  3.000
 2WU  N2   C4   N3   125.31  3.000
 2WU  N3   C4   N1   113.13  3.000
 2WU  N2   C4   N1   121.55  3.000
 2WU  H5   C5   H4   107.54  3.000
 2WU  H5   C5   H3   108.51  3.000
 2WU  H4   C5   H3   108.00  3.000
 2WU  H5   C5   N2   111.62  3.000
 2WU  H4   C5   N2   108.31  3.000
 2WU  H3   C5   N2   112.68  3.000
 2WU  C3   C6   C7   118.99  3.000
 2WU  C7   C6   N3   130.63  3.000
 2WU  C3   C6   N3   110.38  3.000
 2WU  H6   C7   C8   120.32  3.000
 2WU  H6   C7   C6   121.18  3.000
 2WU  C8   C7   C6   118.50  3.000
 2WU  C9   C8   C1   118.36  3.000
 2WU  C9   C8   C7   119.60  3.000
 2WU  C1   C8   C7   122.03  3.000
 2WU  N6   C10  N5   120.92  3.000
 2WU  N5   C10  N4   115.99  3.000
 2WU  N6   C10  N4   123.04  3.000
 2WU  N6   C1   C2   118.02  3.000
 2WU  N6   C1   C8   122.62  3.000
 2WU  C2   C1   C8   119.36  3.000
 2WU  H7   C2   C3   122.41  3.000
 2WU  H7   C2   C1   120.05  3.000
 2WU  C3   C2   C1   117.54  3.000
 2WU  C2   C3   C6   123.58  3.000
 2WU  C2   C3   N1   131.98  3.000
 2WU  C6   C3   N1   104.43  3.000
 2WU  H8   N2   C5   118.71  3.000
 2WU  H8   N2   C4   116.00  3.000
 2WU  C5   N2   C4   123.67  3.000
 2WU  N4   C9   O1   120.38  3.000
 2WU  N4   C9   C8   113.91  3.000
 2WU  O1   C9   C8   125.71  3.000
 2WU  H9   N4   C9   116.64  3.000
 2WU  H9   N4   C10  119.22  3.000
 2WU  C9   N4   C10  124.13  3.000
 2WU  H11  N5   H10  115.02  3.000
 2WU  H11  N5   C10  116.13  3.000
 2WU  H10  N5   C10  119.63  3.000
 2WU  C1   N6   C10  117.93  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
 2WU  CONST_01  C6   N3   C4   N1     0.00   0.0  0
 2WU  CONST_02  N3   C6   C3   N1     0.00   0.0  0
 2WU  CONST_03  C7   C6   C3   N1   180.00   0.0  0
 2WU  CONST_04  C1   C2   C3   N1   180.00   0.0  0
 2WU  CONST_05  C3   N1   C4   N3     0.00   0.0  0
 2WU  CONST_06  C2   C3   C6   N3   180.00   0.0  0
 2WU  CONST_07  C8   C7   C6   N3   180.00   0.0  0
 2WU  CONST_08  C6   C3   N1   C4     0.00   0.0  0
 2WU  CONST_09  C2   C3   N1   C4   180.00   0.0  0
 2WU  CONST_10  C3   C6   N3   C4     0.00   0.0  0
 2WU  CONST_11  C7   C6   N3   C4   180.00   0.0  0
 2WU  CONST_12  C1   C2   C3   C6     0.00   0.0  0
 2WU  CONST_13  C1   C8   C7   C6     0.00   0.0  0
 2WU  CONST_14  C2   C3   C6   C7     0.00   0.0  0
 2WU  CONST_15  C2   C1   C8   C7     0.00   0.0  0
 2WU  CONST_16  C3   C6   C7   C8     0.00   0.0  0
 2WU  CONST_17  C3   C2   C1   C8     0.00   0.0  0
 2WU  CONST_18  C10  N4   C9   C8     0.00   0.0  0
 2WU  CONST_19  N4   C10  N6   C1     0.00   0.0  0
 2WU  CONST_20  N6   C10  N4   C9     0.00   0.0  0
 2WU  CONST_21  N2   C4   N3   C6   180.00   0.0  0
 2WU  CONST_22  N2   C4   N1   C3   180.00   0.0  0
 2WU  CONST_23  O1   C9   N4   C10  180.00   0.0  0
 2WU  CONST_24  N5   C10  N6   C1   180.00   0.0  0
 2WU  CONST_25  N5   C10  N4   C9   180.00   0.0  0
 2WU  CONST_26  H7   C2   C3   N1     0.00   0.0  0
 2WU  CONST_27  H1   N1   C4   N3   180.00   0.0  0
 2WU  CONST_28  H6   C7   C6   N3     0.00   0.0  0
 2WU  CONST_29  H9   N4   C9   C8   180.00   0.0  0
 2WU  CONST_30  C5   N2   C4   N1     0.00   0.0  0
 2WU  CONST_31  C5   N2   C4   N3   180.00   0.0  0
 2WU  CONST_32  H8   N2   C4   N1   180.00   0.0  0
 2WU  CONST_34  H11  N5   C10  N4   180.00   0.0  0
 2WU  Var_01    H3   C5   N2   C4    59.47  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
 2WU  plan-1  N1   0.020
 2WU  plan-1  N3   0.020
 2WU  plan-1  C4   0.020
 2WU  plan-1  C6   0.020
 2WU  plan-1  C7   0.020
 2WU  plan-1  C8   0.020
 2WU  plan-1  C10  0.020
 2WU  plan-1  C1   0.020
 2WU  plan-1  C2   0.020
 2WU  plan-1  C3   0.020
 2WU  plan-1  N2   0.020
 2WU  plan-1  C9   0.020
 2WU  plan-1  O1   0.020
 2WU  plan-1  N4   0.020
 2WU  plan-1  N5   0.020
 2WU  plan-1  N6   0.020
 2WU  plan-1  H1   0.020
 2WU  plan-1  H6   0.020
 2WU  plan-1  H7   0.020
 2WU  plan-1  H9   0.020
 2WU  plan-1  H10  0.020
 2WU  plan-1  H11  0.020
 2WU  plan-2  C4   0.020
 2WU  plan-2  C5   0.020
 2WU  plan-2  N2   0.020
 2WU  plan-2  H8   0.020

