# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 23:36:13 2020
#   Inital geometry file: a 63 line input string
#   Ligand name: 8-chloro-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1C(=O)N(C)c2nc(Cl)[nH]c2C1=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
 H33  H33  8-chloro-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione  ligand  21  14  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_H33
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
 H33  N1    N   NR6   0  -0.606   1.5644   3.4099  -1.3497
 H33  C2    C   CR6   0   0.563   2.9333   3.5644  -1.5761
 H33  C3    C   CR56  0   0.143   3.6584   2.3866  -1.2462
 H33  C4    C   CR56  0   0.463   3.0597   1.2477  -0.7841
 H33  N5    N   NR6   0  -0.591   1.7114   1.1700  -0.6056
 H33  C6    C   CR6   0   0.742   0.9255   2.2606  -0.8873
 H33  N7    N   NR15  0  -0.632   4.9975   2.0873  -1.2989
 H33  C8    C   CR5   0   0.405   5.1058   0.8261  -0.8746
 H33  N9    N   N     0  -0.443   3.9611   0.2723  -0.5513
 H33  C11   C   CH3   0  -0.532   1.0751  -0.0404  -0.1107
 H33  C15   C   CH3   0  -0.533   0.7403   4.5754  -1.6527
 H33  O19   O   O     0  -0.486  -0.2792   2.2117  -0.7345
 H33  O20   O   O     0  -0.465   3.4008   4.6033  -2.0047
 H33  CL    CL  CL    0  -0.048   6.6017   0.0432  -0.7728
 H33  H151  H   HCH3  0   0.271  -0.2795   4.3871  -1.3435
 H33  H152  H   HCH3  0   0.257   0.7524   4.7840  -2.7210
 H33  H153  H   HCH3  0   0.257   1.1140   5.4460  -1.1193
 H33  H7    H   HNR5  0   0.444   5.7473   2.6983  -1.5893
 H33  H111  H   HCH3  0   0.261   0.6045   0.1379   0.8540
 H33  H112  H   HCH3  0   0.269   1.8358  -0.8046   0.0066
 H33  H113  H   HCH3  0   0.262   0.3262  -0.3958  -0.8146

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
 H33  C11  H113  single  0.970  0.020  1.090
 H33  N1   C2    single  1.396  0.020  1.396
 H33  C2   C3    single  1.422  0.020  1.422
 H33  C3   C4    double  1.367  0.020  1.367
 H33  C4   N5    single  1.362  0.020  1.362
 H33  N1   C6    single  1.394  0.020  1.394
 H33  N5   C6    single  1.374  0.020  1.374
 H33  C3   N7    single  1.373  0.020  1.373
 H33  N7   C8    single  1.335  0.020  1.335
 H33  C4   N9    single  1.348  0.020  1.348
 H33  C8   N9    double  1.312  0.020  1.312
 H33  N5   C11   single  1.454  0.020  1.454
 H33  N1   C15   single  1.459  0.020  1.459
 H33  C6   O19   double  1.215  0.020  1.215
 H33  C2   O20   double  1.217  0.020  1.217
 H33  C8   CL    single  1.691  0.020  1.691
 H33  C15  H151  single  0.970  0.020  1.090
 H33  C15  H152  single  0.970  0.020  1.090
 H33  C15  H153  single  0.970  0.020  1.090
 H33  N7   H7    single  0.860  0.020  1.020
 H33  C11  H111  single  0.970  0.020  1.090
 H33  C11  H112  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
 H33  C15   N1   C6    117.94  3.000
 H33  C15   N1   C2    115.58  3.000
 H33  C6    N1   C2    126.48  3.000
 H33  O20   C2   C3    126.36  3.000
 H33  O20   C2   N1    121.88  3.000
 H33  C3    C2   N1    111.76  3.000
 H33  N7    C3   C4    104.98  3.000
 H33  N7    C3   C2    131.99  3.000
 H33  C4    C3   C2    123.04  3.000
 H33  N9    C4   N5    126.71  3.000
 H33  N9    C4   C3    111.61  3.000
 H33  N5    C4   C3    121.68  3.000
 H33  C11   N5   C6    118.71  3.000
 H33  C11   N5   C4    121.68  3.000
 H33  C6    N5   C4    119.62  3.000
 H33  O19   C6   N5    120.63  3.000
 H33  O19   C6   N1    121.96  3.000
 H33  N5    C6   N1    117.42  3.000
 H33  H7    N7   C8    127.06  3.000
 H33  H7    N7   C3    127.10  3.000
 H33  C8    N7   C3    105.83  3.000
 H33  CL    C8   N9    124.15  3.000
 H33  CL    C8   N7    121.88  3.000
 H33  N9    C8   N7    113.97  3.000
 H33  C8    N9   C4    103.62  3.000
 H33  H113  C11  H112  108.83  3.000
 H33  H112  C11  H111  108.83  3.000
 H33  H113  C11  H111  109.25  3.000
 H33  H112  C11  N5    108.44  3.000
 H33  H111  C11  N5    110.77  3.000
 H33  H113  C11  N5    110.67  3.000
 H33  H153  C15  H152  108.92  3.000
 H33  H153  C15  H151  108.85  3.000
 H33  H152  C15  H151  108.93  3.000
 H33  H153  C15  N1    110.09  3.000
 H33  H152  C15  N1    110.52  3.000
 H33  H151  C15  N1    109.50  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
 H33  CONST_01  C4    N5   C6  N1      0.00   0.0  0
 H33  CONST_02  N5    C6   N1  C2      0.00   0.0  0
 H33  CONST_03  C6    N1   C2  C3      0.00   0.0  0
 H33  CONST_04  C6    N5   C4  C3      0.00   0.0  0
 H33  CONST_05  C8    N9   C4  C3      0.00   0.0  0
 H33  CONST_06  N9    C8   N7  C3      0.00   0.0  0
 H33  CONST_07  C8    N7   C3  C4      0.00   0.0  0
 H33  CONST_08  N7    C8   N9  C4      0.00   0.0  0
 H33  CONST_09  C8    N9   C4  N5    180.00   0.0  0
 H33  CONST_10  N9    C4   N5  C6    180.00   0.0  0
 H33  CONST_11  N9    C4   C3  N7      0.00   0.0  0
 H33  CONST_12  C11   N5   C6  N1    180.00   0.0  0
 H33  CONST_13  O19   C6   N1  C2    180.00   0.0  0
 H33  CONST_14  C15   N1   C2  C3    180.00   0.0  0
 H33  CONST_15  C11   N5   C4  C3    180.00   0.0  0
 H33  CONST_16  CL    C8   N7  C3    180.00   0.0  0
 H33  CONST_17  O19   C6   N5  C4    180.00   0.0  0
 H33  CONST_18  CL    C8   N9  C4    180.00   0.0  0
 H33  CONST_19  C15   N1   C6  N5    180.00   0.0  0
 H33  CONST_20  O20   C2   N1  C6    180.00   0.0  0
 H33  CONST_21  C11   N5   C4  N9      0.00   0.0  0
 H33  CONST_22  H7    N7   C3  C4    180.00   0.0  0
 H33  CONST_23  O19   C6   N5  C11     0.00   0.0  0
 H33  CONST_24  O20   C2   N1  C15     0.00   0.0  0
 H33  CONST_25  O19   C6   N1  C15     0.00   0.0  0
 H33  Var_01    H151  C15  N1  C2   -173.93  30.0  3
 H33  Var_02    H113  C11  N5  C4   -122.69  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
 H33  plan-1  N1   0.020
 H33  plan-1  C2   0.020
 H33  plan-1  C3   0.020
 H33  plan-1  C4   0.020
 H33  plan-1  N5   0.020
 H33  plan-1  C6   0.020
 H33  plan-1  N7   0.020
 H33  plan-1  C8   0.020
 H33  plan-1  N9   0.020
 H33  plan-1  C11  0.020
 H33  plan-1  C15  0.020
 H33  plan-1  O19  0.020
 H33  plan-1  O20  0.020
 H33  plan-1  CL   0.020
 H33  plan-1  H7   0.020

