# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 04:40:09 2021
#   Inital geometry file: a 63 line input string
#   Ligand name: N-(6-oxo-6,9-dihydro-3H-purin-2-yl)acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)NC1=NC(=O)c2nc[nH]c2N1
#
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
 Q44  Q44  N-(6-oxo-6,9-dihydro-3H-purin-2-yl)acetamide  ligand  21  14  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_Q44
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
 Q44  C02  C  CR6   0   0.421  12.0536   9.8953   7.6841
 Q44  C03  C  CR56  0  -0.091  11.5667  10.8432   6.7141
 Q44  C04  C  CR56  0   0.611  11.1927  12.0945   7.1325
 Q44  C06  C  CR15  0   0.094  10.9230  11.8968   4.9912
 Q44  C09  C  CR6   0   0.742  11.7295  11.5605   9.3101
 Q44  C11  C  C     0   0.516  12.2897  11.3839  11.7241
 Q44  C12  C  CH3   0  -0.797  12.1035  12.2014  12.9743
 Q44  N05  N  NR15  0  -0.641  10.7835  12.7655   6.0403
 Q44  N07  N  N     0  -0.432  11.3871  10.7412   5.3584
 Q44  N08  N  NR16  0  -0.741  11.2628  12.4899   8.4266
 Q44  N10  N  NH1   0  -0.728  11.7722  12.0157  10.6061
 Q44  N14  N  N     0  -0.498  12.0935  10.3667   8.9870
 Q44  O01  O  O     0  -0.477  12.4097   8.7552   7.4241
 Q44  O13  O  O     0  -0.415  12.8201  10.3011  11.7023
 Q44  H1   H  HCR5  0   0.294  10.6619  12.1907   3.9868
 Q44  H2   H  HCH3  0   0.275  12.6465  11.7502  13.7996
 Q44  H3   H  HCH3  0   0.272  12.4504  13.2259  12.8375
 Q44  H4   H  HCH3  0   0.281  11.0444  12.2471  13.2346
 Q44  H5   H  HNR5  0   0.437  10.4393  13.7128   5.9899
 Q44  H7   H  HNR6  0   0.445  10.9883  13.4198   8.7119
 Q44  H8   H  HNH1  0   0.432  11.3862  12.9337  10.7713

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
 Q44  C06  N07  aromatic  1.298  0.020  1.298
 Q44  C06  N05  aromatic  1.369  0.020  1.369
 Q44  N07  C03  aromatic  1.371  0.020  1.371
 Q44  N05  C04  aromatic  1.346  0.020  1.346
 Q44  C03  C04  aromatic  1.371  0.020  1.371
 Q44  C03  C02  single    1.441  0.020  1.441
 Q44  C04  N08  single    1.355  0.020  1.355
 Q44  O01  C02  double    1.222  0.020  1.222
 Q44  C02  N14  single    1.386  0.020  1.386
 Q44  N08  C09  single    1.365  0.020  1.365
 Q44  N14  C09  double    1.289  0.020  1.289
 Q44  C09  N10  single    1.374  0.020  1.374
 Q44  N10  C11  single    1.385  0.020  1.385
 Q44  O13  C11  double    1.206  0.020  1.206
 Q44  C11  C12  single    1.505  0.020  1.505
 Q44  C06  H1   single    0.930  0.020  1.080
 Q44  C12  H2   single    0.970  0.020  1.090
 Q44  C12  H3   single    0.970  0.020  1.090
 Q44  C12  H4   single    0.970  0.020  1.090
 Q44  N05  H5   single    0.860  0.020  1.020
 Q44  N08  H7   single    0.860  0.020  1.020
 Q44  N10  H8   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
 Q44  O01  C02  N14  120.58  3.000
 Q44  N14  C02  C03  114.76  3.000
 Q44  O01  C02  C03  124.66  3.000
 Q44  N07  C03  C04  109.50  3.000
 Q44  C04  C03  C02  119.14  3.000
 Q44  N07  C03  C02  131.36  3.000
 Q44  N08  C04  N05  130.20  3.000
 Q44  N08  C04  C03  122.92  3.000
 Q44  N05  C04  C03  106.88  3.000
 Q44  H1   C06  N07  126.33  3.000
 Q44  H1   C06  N05  121.06  3.000
 Q44  N07  C06  N05  112.61  3.000
 Q44  N14  C09  N10  122.29  3.000
 Q44  N10  C09  N08  113.31  3.000
 Q44  N14  C09  N08  124.40  3.000
 Q44  O13  C11  N10  124.02  3.000
 Q44  O13  C11  C12  123.86  3.000
 Q44  N10  C11  C12  112.12  3.000
 Q44  H4   C12  H3   107.42  3.000
 Q44  H4   C12  H2   108.74  3.000
 Q44  H3   C12  H2   109.06  3.000
 Q44  H4   C12  C11  109.93  3.000
 Q44  H3   C12  C11  111.52  3.000
 Q44  H2   C12  C11  110.10  3.000
 Q44  H5   N05  C06  126.30  3.000
 Q44  H5   N05  C04  127.76  3.000
 Q44  C06  N05  C04  105.94  3.000
 Q44  C06  N07  C03  105.08  3.000
 Q44  H7   N08  C09  122.46  3.000
 Q44  H7   N08  C04  121.60  3.000
 Q44  C09  N08  C04  115.93  3.000
 Q44  H8   N10  C11  115.20  3.000
 Q44  H8   N10  C09  116.34  3.000
 Q44  C11  N10  C09  128.46  3.000
 Q44  C09  N14  C02  122.84  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
 Q44  CONST_01  N05  C06  N07  C03     0.00   0.0  0
 Q44  CONST_02  C06  N05  C04  C03     0.00   0.0  0
 Q44  CONST_03  N07  C06  N05  C04     0.00   0.0  0
 Q44  CONST_04  C06  N07  C03  C04     0.00   0.0  0
 Q44  CONST_05  N07  C03  C04  N05     0.00   0.0  0
 Q44  CONST_06  N08  C09  N14  C02     0.00   0.0  0
 Q44  CONST_07  N14  C09  N08  C04     0.00   0.0  0
 Q44  CONST_08  N10  C09  N14  C02   180.00   0.0  0
 Q44  CONST_09  N10  C09  N08  C04   180.00   0.0  0
 Q44  CONST_10  H1   C06  N07  C03   180.00   0.0  0
 Q44  CONST_11  H5   N05  C04  C03   180.00   0.0  0
 Q44  CONST_12  H7   N08  C09  N14   180.00   0.0  0
 Q44  CONST_13  N08  C09  N10  C11   180.00   0.0  0
 Q44  CONST_14  N14  C09  N10  C11     0.00   0.0  0
 Q44  CONST_15  H8   N10  C09  N08     0.00   0.0  0
 Q44  CONST_16  O13  C11  N10  C09     0.00   0.0  0
 Q44  CONST_17  C12  C11  N10  C09   180.00   0.0  0
 Q44  Var_01    H2   C12  C11  N10  -171.61  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
 Q44  plan-1  C02  0.020
 Q44  plan-1  C03  0.020
 Q44  plan-1  C04  0.020
 Q44  plan-1  C06  0.020
 Q44  plan-1  C09  0.020
 Q44  plan-1  C11  0.020
 Q44  plan-1  C12  0.020
 Q44  plan-1  N05  0.020
 Q44  plan-1  N07  0.020
 Q44  plan-1  N08  0.020
 Q44  plan-1  N10  0.020
 Q44  plan-1  N14  0.020
 Q44  plan-1  O01  0.020
 Q44  plan-1  O13  0.020
 Q44  plan-1  H1   0.020
 Q44  plan-1  H5   0.020
 Q44  plan-1  H7   0.020
 Q44  plan-1  H8   0.020

