# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 09:32:38 2020
#   Inital geometry file: a 70 line input string
#   Ligand name: 2-amino-6-hydroxy-7,7-dimethyl-7,8-dihydropteridin-4(3H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1(C)NC2=C(N=C1O)C(=O)NC(=N2)N
#
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
 ROI  ROI  2-amino-6-hydroxy-7,7-dimethyl-7,8-dihydropteridin-4(3H)-one  ligand  26  15  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ROI
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
 ROI  N1    N  N     0  -0.526   1.4155  -0.2678  -1.4861
 ROI  C2    C  CR6   0   0.697   0.7725  -0.1338  -2.6208
 ROI  N2    N  NH2   0  -0.831   1.4466  -0.1829  -3.7719
 ROI  N3    N  NR16  0  -0.715  -0.5650   0.0632  -2.6796
 ROI  C4    C  CR6   0   0.486  -1.4042   0.1062  -1.5587
 ROI  O4    O  OC    0  -0.506  -2.6113   0.2548  -1.7203
 ROI  C4A   C  CR6   0  -0.102  -0.7040  -0.0331  -0.3342
 ROI  N5    N  N     0  -0.452  -1.4092  -0.1045   0.8636
 ROI  C6    C  C     0   0.453  -0.7551  -0.0893   1.9463
 ROI  C7    C  CT    0  -0.030   0.7449   0.1070   2.0645
 ROI  C16   C  CH3   0  -0.648   1.3583  -0.7078   3.1994
 ROI  C15   C  CH3   0  -0.630   1.0277   1.6024   2.2701
 ROI  N8    N  NH1   0  -0.649   1.3149  -0.3676   0.8100
 ROI  C8A   C  CR6   0   0.497   0.6731  -0.2032  -0.3653
 ROI  O9    O  OH1   0  -0.609  -1.3713  -0.1774   3.1269
 ROI  HN21  H  HNH2  0   0.414   2.4419  -0.3189  -3.7513
 ROI  HN22  H  HNH2  0   0.418   0.9964  -0.1036  -4.6666
 ROI  HN3   H  HNR6  0   0.418  -1.0125   0.1760  -3.5794
 ROI  H161  H  HCH3  0   0.245   1.0159  -0.3605   4.1717
 ROI  H162  H  HCH3  0   0.245   1.1250  -1.7678   3.1026
 ROI  H163  H  HCH3  0   0.241   2.4440  -0.5966   3.1765
 ROI  H151  H  HCH3  0   0.241   0.5824   1.9631   3.1976
 ROI  H152  H  HCH3  0   0.243   2.1049   1.7690   2.3257
 ROI  H153  H  HCH3  0   0.241   0.6323   2.1956   1.4444
 ROI  HN8   H  HNH1  0   0.389   2.3226  -0.4132   0.7655
 ROI  HO9   H  HOH1  0   0.470  -2.3243  -0.2444   2.9738

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
 ROI  N1   C2    aromatic  1.311  0.020  1.311
 ROI  N1   C8A   aromatic  1.346  0.020  1.346
 ROI  C2   N2    single    1.335  0.020  1.335
 ROI  C2   N3    aromatic  1.353  0.020  1.353
 ROI  N2   HN21  single    0.860  0.020  1.020
 ROI  N2   HN22  single    0.860  0.020  1.020
 ROI  N3   C4    aromatic  1.401  0.020  1.401
 ROI  N3   HN3   single    0.860  0.020  1.020
 ROI  C4   O4    double    1.227  0.020  1.227
 ROI  C4   C4A   aromatic  1.417  0.020  1.417
 ROI  C4A  N5    single    1.392  0.020  1.392
 ROI  C4A  C8A   aromatic  1.388  0.020  1.388
 ROI  N5   C6    double    1.265  0.020  1.265
 ROI  C6   C7    single    1.517  0.020  1.517
 ROI  C6   O9    single    1.335  0.020  1.335
 ROI  C7   C16   single    1.526  0.020  1.526
 ROI  C7   C15   single    1.536  0.020  1.536
 ROI  C7   N8    single    1.457  0.020  1.457
 ROI  C16  H161  single    0.970  0.020  1.090
 ROI  C16  H162  single    0.970  0.020  1.090
 ROI  C16  H163  single    0.970  0.020  1.090
 ROI  C15  H151  single    0.970  0.020  1.090
 ROI  C15  H152  single    0.970  0.020  1.090
 ROI  C15  H153  single    0.970  0.020  1.090
 ROI  N8   C8A   single    1.349  0.020  1.349
 ROI  N8   HN8   single    0.890  0.020  1.040
 ROI  O9   HO9   single    0.850  0.020  0.980

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
 ROI  C8A   N1   C2    116.45  3.000
 ROI  N3    C2   N2    117.84  3.000
 ROI  N3    C2   N1    122.49  3.000
 ROI  N2    C2   N1    119.67  3.000
 ROI  HN22  N2   HN21  118.22  3.000
 ROI  HN22  N2   C2    122.59  3.000
 ROI  HN21  N2   C2    119.18  3.000
 ROI  HN3   N3   C4    116.32  3.000
 ROI  HN3   N3   C2    119.49  3.000
 ROI  C4    N3   C2    124.19  3.000
 ROI  C4A   C4   O4    127.71  3.000
 ROI  C4A   C4   N3    113.09  3.000
 ROI  O4    C4   N3    119.19  3.000
 ROI  C8A   C4A  N5    121.04  3.000
 ROI  C8A   C4A  C4    118.87  3.000
 ROI  N5    C4A  C4    119.88  3.000
 ROI  C6    N5   C4A   118.29  3.000
 ROI  O9    C6   C7    113.33  3.000
 ROI  O9    C6   N5    121.17  3.000
 ROI  C7    C6   N5    125.40  3.000
 ROI  N8    C7   C15   111.12  3.000
 ROI  N8    C7   C16   108.00  3.000
 ROI  C15   C7   C16   110.27  3.000
 ROI  N8    C7   C6    106.11  3.000
 ROI  C15   C7   C6    108.57  3.000
 ROI  C16   C7   C6    112.72  3.000
 ROI  H163  C16  H162  108.07  3.000
 ROI  H163  C16  H161  107.41  3.000
 ROI  H162  C16  H161  108.82  3.000
 ROI  H163  C16  C7    109.26  3.000
 ROI  H162  C16  C7    111.55  3.000
 ROI  H161  C16  C7    111.58  3.000
 ROI  H153  C15  H152  108.25  3.000
 ROI  H153  C15  H151  108.42  3.000
 ROI  H152  C15  H151  108.02  3.000
 ROI  H153  C15  C7    111.19  3.000
 ROI  H152  C15  C7    109.71  3.000
 ROI  H151  C15  C7    111.15  3.000
 ROI  HN8   N8   C8A   116.22  3.000
 ROI  HN8   N8   C7    116.29  3.000
 ROI  C8A   N8   C7    121.61  3.000
 ROI  N8    C8A  C4A   117.87  3.000
 ROI  N8    C8A  N1    117.20  3.000
 ROI  C4A   C8A  N1    124.88  3.000
 ROI  HO9   O9   C6    108.63  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
 ROI  CONST_01  C4    N3   C2   N1     0.00   0.0  0
 ROI  CONST_02  C4    C4A  C8A  N1     0.00   0.0  0
 ROI  CONST_03  C4A   C8A  N1   C2     0.00   0.0  0
 ROI  CONST_04  C4A   C4   N3   C2     0.00   0.0  0
 ROI  CONST_05  C8A   N1   C2   N3     0.00   0.0  0
 ROI  CONST_06  C8A   C4A  C4   N3     0.00   0.0  0
 ROI  CONST_07  O4    C4   N3   C2   180.00   0.0  0
 ROI  CONST_08  C8A   N1   C2   N2   180.00   0.0  0
 ROI  CONST_09  C4    N3   C2   N2   180.00   0.0  0
 ROI  CONST_10  N5    C4A  C4   O4     0.00   0.0  0
 ROI  CONST_11  C8A   C4A  C4   O4   180.00   0.0  0
 ROI  CONST_12  HN3   N3   C2   N1   180.00   0.0  0
 ROI  CONST_13  HN21  N2   C2   N1     0.00   0.0  0
 ROI  CONST_14  HN22  N2   C2   N1   180.00   0.0  0
 ROI  Var_01    C7    N8   C8A  N1   159.30  30.0  1
 ROI  Var_02    C7    C6   N5   C4A    4.92  30.0  1
 ROI  Var_03    N8    C7   C6   N5   -26.77  30.0  1
 ROI  Var_04    C8A   C4A  N5   C6    12.40  30.0  1
 ROI  Var_05    C8A   N8   C7   C6    35.30  30.0  1
 ROI  Var_06    H161  C16  C7   C6   -66.48  30.0  3
 ROI  Var_07    H151  C15  C7   C6    62.39  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
 ROI  plan-1  C2    0.020
 ROI  plan-1  N2    0.020
 ROI  plan-1  HN21  0.020
 ROI  plan-1  HN22  0.020
 ROI  plan-2  N1    0.020
 ROI  plan-2  C2    0.020
 ROI  plan-2  N2    0.020
 ROI  plan-2  N3    0.020
 ROI  plan-2  C4    0.020
 ROI  plan-2  O4    0.020
 ROI  plan-2  C4A   0.020
 ROI  plan-2  N5    0.020
 ROI  plan-2  N8    0.020
 ROI  plan-2  C8A   0.020
 ROI  plan-2  HN3   0.020

