# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 02:49:27 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: 9-methyl-7,9-dihydro-1H-purine-2,6,8(3H)-trione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1C(=O)NC2=C1NC(=O)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
 MUA  MUA  9-methyl-7,9-dihydro-1H-purine-2,6,8(3H)-trione  ligand  19  13  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MUA
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
 MUA  N1    N  NR16  0  -0.735  -0.4073   0.0478  -2.2370
 MUA  C2    C  CR6   0   0.671   0.9606   0.0590  -2.1045
 MUA  O2    O  OC    0  -0.471   1.7163   0.0820  -3.0526
 MUA  N3    N  NR16  0  -0.741   1.4120   0.0434  -0.8041
 MUA  C4    C  CR56  0   0.654   0.5318   0.0185   0.2226
 MUA  C5    C  CR56  0   0.092  -0.8155   0.0045   0.0511
 MUA  C6    C  CR6   0   0.541  -1.3932   0.0194  -1.2438
 MUA  O6    O  OC    0  -0.465  -2.5776   0.0110  -1.5292
 MUA  N7    N  NR15  0  -0.732  -1.3710  -0.0211   1.3221
 MUA  C8    C  CR5   0   0.654  -0.3924  -0.0231   2.2631
 MUA  N9    N  NR5   0  -0.555   0.8105   0.0027   1.5458
 MUA  C10   C  CH3   0  -0.550   2.1255   0.0151   2.1444
 MUA  O8    O  OC    0  -0.493  -0.4941  -0.0423   3.4748
 MUA  HN1   H  HNR6  0   0.431  -0.7423   0.0602  -3.1927
 MUA  HN3   H  HNR6  0   0.449   2.4116   0.0469  -0.6531
 MUA  HN7   H  HNR5  0   0.427  -2.3550  -0.0329   1.5371
 MUA  H101  H  HCH3  0   0.281   2.0110   0.0204   3.2236
 MUA  H102  H  HCH3  0   0.271   2.6880  -0.8714   1.8562
 MUA  H103  H  HCH3  0   0.271   2.6734   0.9078   1.8476

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
 MUA  N1   C2    aromatic  1.374  0.020  1.374
 MUA  N1   C6    aromatic  1.400  0.020  1.400
 MUA  N1   HN1   single    0.860  0.020  1.020
 MUA  C2   O2    double    1.213  0.020  1.213
 MUA  C2   N3    aromatic  1.377  0.020  1.377
 MUA  N3   C4    aromatic  1.353  0.020  1.353
 MUA  N3   HN3   single    0.860  0.020  1.020
 MUA  C4   C5    aromatic  1.358  0.020  1.358
 MUA  C4   N9    aromatic  1.352  0.020  1.352
 MUA  C5   C6    aromatic  1.418  0.020  1.418
 MUA  C5   N7    aromatic  1.387  0.020  1.387
 MUA  C6   O6    double    1.218  0.020  1.218
 MUA  N7   C8    aromatic  1.358  0.020  1.358
 MUA  N7   HN7   single    0.860  0.020  1.020
 MUA  C8   N9    aromatic  1.401  0.020  1.401
 MUA  C8   O8    double    1.216  0.020  1.216
 MUA  N9   C10   single    1.445  0.020  1.445
 MUA  C10  H101  single    0.970  0.020  1.090
 MUA  C10  H102  single    0.970  0.020  1.090
 MUA  C10  H103  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
 MUA  HN1   N1   C6    115.91  3.000
 MUA  HN1   N1   C2    114.84  3.000
 MUA  C6    N1   C2    129.25  3.000
 MUA  N3    C2   O2    122.31  3.000
 MUA  N3    C2   N1    114.67  3.000
 MUA  O2    C2   N1    123.03  3.000
 MUA  HN3   N3   C4    122.02  3.000
 MUA  HN3   N3   C2    117.73  3.000
 MUA  C4    N3   C2    120.25  3.000
 MUA  N9    C4   C5    109.13  3.000
 MUA  N9    C4   N3    127.51  3.000
 MUA  C5    C4   N3    123.36  3.000
 MUA  N7    C5   C6    132.35  3.000
 MUA  N7    C5   C4    106.36  3.000
 MUA  C6    C5   C4    121.29  3.000
 MUA  O6    C6   C5    127.59  3.000
 MUA  O6    C6   N1    121.24  3.000
 MUA  C5    C6   N1    111.18  3.000
 MUA  HN7   N7   C8    123.79  3.000
 MUA  HN7   N7   C5    125.94  3.000
 MUA  C8    N7   C5    110.27  3.000
 MUA  O8    C8   N9    125.62  3.000
 MUA  O8    C8   N7    129.08  3.000
 MUA  N9    C8   N7    105.31  3.000
 MUA  C10   N9   C8    124.72  3.000
 MUA  C10   N9   C4    126.36  3.000
 MUA  C8    N9   C4    108.93  3.000
 MUA  H103  C10  H102  109.60  3.000
 MUA  H103  C10  H101  108.68  3.000
 MUA  H102  C10  H101  108.77  3.000
 MUA  H103  C10  N9    110.62  3.000
 MUA  H102  C10  N9    110.70  3.000
 MUA  H101  C10  N9    108.42  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
 MUA  CONST_01  C4    N3   C2  N1     0.00   0.0  0
 MUA  CONST_02  C4    C5   C6  N1     0.00   0.0  0
 MUA  CONST_03  N7    C5   C6  N1   180.00   0.0  0
 MUA  CONST_04  C5    C6   N1  C2     0.00   0.0  0
 MUA  CONST_05  C5    C4   N3  C2     0.00   0.0  0
 MUA  CONST_06  N9    C4   N3  C2   180.00   0.0  0
 MUA  CONST_07  C6    N1   C2  N3     0.00   0.0  0
 MUA  CONST_08  C6    C5   C4  N3     0.00   0.0  0
 MUA  CONST_09  N7    C5   C4  N3   180.00   0.0  0
 MUA  CONST_10  C8    N9   C4  N3   180.00   0.0  0
 MUA  CONST_11  C8    N7   C5  C4     0.00   0.0  0
 MUA  CONST_12  N7    C8   N9  C4     0.00   0.0  0
 MUA  CONST_13  C8    N9   C4  C5     0.00   0.0  0
 MUA  CONST_14  N9    C8   N7  C5     0.00   0.0  0
 MUA  CONST_15  N9    C4   C5  C6   180.00   0.0  0
 MUA  CONST_16  C8    N7   C5  C6   180.00   0.0  0
 MUA  CONST_17  N9    C4   C5  N7     0.00   0.0  0
 MUA  CONST_18  O6    C6   N1  C2   180.00   0.0  0
 MUA  CONST_19  C6    N1   C2  O2   180.00   0.0  0
 MUA  CONST_20  C4    N3   C2  O2   180.00   0.0  0
 MUA  CONST_21  C10   N9   C4  N3     0.00   0.0  0
 MUA  CONST_22  O6    C6   C5  C4   180.00   0.0  0
 MUA  CONST_23  O8    C8   N9  C4   180.00   0.0  0
 MUA  CONST_24  C10   N9   C4  C5   180.00   0.0  0
 MUA  CONST_25  O8    C8   N7  C5   180.00   0.0  0
 MUA  CONST_26  N7    C5   C6  O6     0.00   0.0  0
 MUA  CONST_27  C10   N9   C8  N7   180.00   0.0  0
 MUA  CONST_28  HN3   N3   C2  N1   180.00   0.0  0
 MUA  CONST_29  HN1   N1   C2  N3   180.00   0.0  0
 MUA  CONST_30  HN7   N7   C5  C4   180.00   0.0  0
 MUA  CONST_31  O8    C8   N9  C10    0.00   0.0  0
 MUA  Var_01    H101  C10  N9  C4   178.68  30.0  2

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
 MUA  plan-1  N1   0.020
 MUA  plan-1  C2   0.020
 MUA  plan-1  O2   0.020
 MUA  plan-1  N3   0.020
 MUA  plan-1  C4   0.020
 MUA  plan-1  C5   0.020
 MUA  plan-1  C6   0.020
 MUA  plan-1  O6   0.020
 MUA  plan-1  N7   0.020
 MUA  plan-1  C8   0.020
 MUA  plan-1  N9   0.020
 MUA  plan-1  C10  0.020
 MUA  plan-1  O8   0.020
 MUA  plan-1  HN1  0.020
 MUA  plan-1  HN3  0.020
 MUA  plan-1  HN7  0.020

