# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 14:21:07 2020
#   Inital geometry file: a 91 line input string
#   Ligand name: 3-[(4-chlorophenyl)methyl]-7-ethyl-purine-2,6-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCn1cnc2N(Cc3ccc(Cl)cc3)C(=O)NC(=O)c12
#
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
 5OU  5OU  3-[(4-chlorophenyl)methyl]-7-ethyl-purine-2,6-dione  ligand  34  21  .  2022-07-23  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_5OU
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
 5OU  C4   C   CR56  0   0.460  -1.5010  -0.0478  -0.8543
 5OU  C5   C   CR56  0   0.119  -2.5956   0.0897  -0.0339
 5OU  C6   C   CR6   0   0.542  -2.9290  -0.8818   0.9554
 5OU  C8   C   CR15  0   0.139  -2.4472   1.7378  -1.4312
 5OU  N1   N   NR16  0  -0.744  -1.9924  -1.9084   0.9582
 5OU  N3   N   NR6   0  -0.576  -0.6484  -1.1175  -0.7771
 5OU  CAU  C   CH3   0  -0.667  -4.0468   2.5534   1.4890
 5OU  N7   N   NR5   0  -0.470  -3.1982   1.2589  -0.4351
 5OU  N9   N   N     0  -0.479  -1.4080   0.9730  -1.7210
 5OU  O6   O   O     0  -0.456  -3.8735  -0.8827   1.7236
 5OU  C2   C   CR6   0   0.713  -0.8724  -2.0845   0.1690
 5OU  O2   O   O     0  -0.482  -0.1456  -3.0476   0.3144
 5OU  CAI  C   CH2   0  -0.432   0.5318  -1.1976  -1.6338
 5OU  CAJ  C   CR6   0   0.144   1.7531  -0.6109  -0.9763
 5OU  CAK  C   CR16  0  -0.301   2.6848  -1.4299  -0.3474
 5OU  CAL  C   CR16  0  -0.199   3.8041  -0.8936   0.2730
 5OU  CAM  C   CR6   0  -0.050   3.9841   0.4802   0.2641
 5OU  CL   CL  CL    0  -0.129   5.3782   1.1630   1.0369
 5OU  CAN  C   CR16  0  -0.198   3.0724   1.3193  -0.3578
 5OU  CAO  C   CR16  0  -0.302   1.9621   0.7660  -0.9769
 5OU  H1   H   HCR5  0   0.304  -2.6891   2.6624  -1.9330
 5OU  H2   H   HNR6  0   0.427  -2.1456  -2.6449   1.6358
 5OU  H3   H   HCH3  0   0.237  -3.2624   3.3023   1.3838
 5OU  H4   H   HCH3  0   0.247  -4.9394   3.0481   1.8702
 5OU  H5   H   HCH3  0   0.241  -3.7316   1.8160   2.2255
 5OU  H6   H   HCH2  0   0.271  -5.1522   1.1637   0.2518
 5OU  H7   H   HCH2  0   0.271  -4.7035   2.6506  -0.5633
 5OU  H8   H   HCH2  0   0.295   0.6956  -2.2397  -1.8986
 5OU  H9   H   HCH2  0   0.294   0.2953  -0.6630  -2.5518
 5OU  H10  H   HCR6  0   0.265   2.5428  -2.5026  -0.3411
 5OU  H11  H   HCR6  0   0.280   4.5243  -1.5402   0.7556
 5OU  H12  H   HCR6  0   0.280   3.2266   2.3898  -0.3671
 5OU  H13  H   HCR6  0   0.267   1.2521   1.4194  -1.4686
 5OU  CAT  C   CH2   0  -0.312  -4.3621   1.9054   0.1535

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
 5OU  CL   CAM  single    1.734  0.020  1.734
 5OU  CAN  CAM  aromatic  1.386  0.020  1.386
 5OU  CAN  CAO  aromatic  1.386  0.020  1.386
 5OU  CAM  CAL  aromatic  1.386  0.020  1.386
 5OU  CAO  CAJ  aromatic  1.393  0.020  1.393
 5OU  CAL  CAK  aromatic  1.388  0.020  1.388
 5OU  O2   C2   double    1.215  0.020  1.215
 5OU  CAJ  CAK  aromatic  1.391  0.020  1.391
 5OU  CAJ  CAI  single    1.506  0.020  1.506
 5OU  CAI  N3   single    1.461  0.020  1.461
 5OU  C2   N3   single    1.371  0.020  1.371
 5OU  C2   N1   single    1.381  0.020  1.381
 5OU  N3   C4   single    1.370  0.020  1.370
 5OU  N1   C6   single    1.390  0.020  1.390
 5OU  C4   C5   aromatic  1.375  0.020  1.375
 5OU  C4   N9   aromatic  1.342  0.020  1.342
 5OU  C6   O6   double    1.217  0.020  1.217
 5OU  C6   C5   single    1.426  0.020  1.426
 5OU  C5   N7   aromatic  1.375  0.020  1.375
 5OU  N9   C8   aromatic  1.322  0.020  1.322
 5OU  N7   C8   aromatic  1.336  0.020  1.336
 5OU  N7   CAT  single    1.456  0.020  1.456
 5OU  CAU  CAT  single    1.518  0.020  1.518
 5OU  C8   H1   single    0.930  0.020  1.080
 5OU  N1   H2   single    0.860  0.020  1.020
 5OU  CAU  H3   single    0.970  0.020  1.090
 5OU  CAU  H4   single    0.970  0.020  1.090
 5OU  CAU  H5   single    0.970  0.020  1.090
 5OU  CAT  H6   single    0.970  0.020  1.090
 5OU  CAT  H7   single    0.970  0.020  1.090
 5OU  CAI  H8   single    0.970  0.020  1.090
 5OU  CAI  H9   single    0.970  0.020  1.090
 5OU  CAK  H10  single    0.930  0.020  1.080
 5OU  CAL  H11  single    0.930  0.020  1.080
 5OU  CAN  H12  single    0.930  0.020  1.080
 5OU  CAO  H13  single    0.930  0.020  1.080

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
 5OU  N9   C4   N3   125.94  3.000
 5OU  N9   C4   C5   111.37  3.000
 5OU  N3   C4   C5   122.68  3.000
 5OU  N7   C5   C6   132.78  3.000
 5OU  N7   C5   C4   105.06  3.000
 5OU  C6   C5   C4   122.14  3.000
 5OU  O6   C6   N1   121.40  3.000
 5OU  O6   C6   C5   128.29  3.000
 5OU  N1   C6   C5   110.31  3.000
 5OU  H1   C8   N9   124.72  3.000
 5OU  H1   C8   N7   121.84  3.000
 5OU  N9   C8   N7   113.44  3.000
 5OU  H2   N1   C2   114.35  3.000
 5OU  H2   N1   C6   115.90  3.000
 5OU  C2   N1   C6   129.75  3.000
 5OU  CAI  N3   C2   119.87  3.000
 5OU  C2   N3   C4   119.19  3.000
 5OU  CAI  N3   C4   120.84  3.000
 5OU  H5   CAU  H4   107.95  3.000
 5OU  H5   CAU  H3   108.81  3.000
 5OU  H4   CAU  H3   108.15  3.000
 5OU  H5   CAU  CAT  111.48  3.000
 5OU  H4   CAU  CAT  109.36  3.000
 5OU  H3   CAU  CAT  110.99  3.000
 5OU  CAT  N7   C8   126.28  3.000
 5OU  CAT  N7   C5   127.59  3.000
 5OU  C8   N7   C5   106.01  3.000
 5OU  C8   N9   C4   104.11  3.000
 5OU  O2   C2   N3   122.94  3.000
 5OU  N3   C2   N1   115.90  3.000
 5OU  O2   C2   N1   121.17  3.000
 5OU  H9   CAI  H8   107.35  3.000
 5OU  H9   CAI  CAJ  110.68  3.000
 5OU  H8   CAI  CAJ  110.94  3.000
 5OU  H9   CAI  N3   106.99  3.000
 5OU  H8   CAI  N3   108.48  3.000
 5OU  CAJ  CAI  N3   112.20  3.000
 5OU  CAO  CAJ  CAK  118.81  3.000
 5OU  CAK  CAJ  CAI  120.74  3.000
 5OU  CAO  CAJ  CAI  120.44  3.000
 5OU  H10  CAK  CAL  119.11  3.000
 5OU  H10  CAK  CAJ  119.91  3.000
 5OU  CAL  CAK  CAJ  120.99  3.000
 5OU  H11  CAL  CAM  120.61  3.000
 5OU  H11  CAL  CAK  120.36  3.000
 5OU  CAM  CAL  CAK  119.03  3.000
 5OU  CAN  CAM  CL   119.36  3.000
 5OU  CAN  CAM  CAL  121.17  3.000
 5OU  CL   CAM  CAL  119.48  3.000
 5OU  H12  CAN  CAO  120.36  3.000
 5OU  H12  CAN  CAM  120.60  3.000
 5OU  CAO  CAN  CAM  119.04  3.000
 5OU  H13  CAO  CAN  119.14  3.000
 5OU  H13  CAO  CAJ  119.89  3.000
 5OU  CAN  CAO  CAJ  120.97  3.000
 5OU  H7   CAT  H6   107.36  3.000
 5OU  H7   CAT  N7   106.76  3.000
 5OU  H6   CAT  N7   108.32  3.000
 5OU  H7   CAT  CAU  110.62  3.000
 5OU  H6   CAT  CAU  111.25  3.000
 5OU  N7   CAT  CAU  112.29  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
 5OU  CONST_01  C8   N7   C5   C4     0.00   0.0  0
 5OU  CONST_02  N7   C8   N9   C4     0.00   0.0  0
 5OU  CONST_03  C8   N9   C4   C5     0.00   0.0  0
 5OU  CONST_04  N9   C8   N7   C5     0.00   0.0  0
 5OU  CONST_05  N9   C4   C5   N7     0.00   0.0  0
 5OU  CONST_06  CAM  CAN  CAO  CAJ    0.00   0.0  0
 5OU  CONST_07  CAM  CAL  CAK  CAJ    0.00   0.0  0
 5OU  CONST_08  CAN  CAM  CAL  CAK    0.00   0.0  0
 5OU  CONST_09  CAN  CAO  CAJ  CAK    0.00   0.0  0
 5OU  CONST_10  CAO  CAN  CAM  CAL    0.00   0.0  0
 5OU  CONST_11  CAO  CAJ  CAK  CAL    0.00   0.0  0
 5OU  CONST_12  N1   C2   N3   C4     0.00   0.0  0
 5OU  CONST_13  C2   N1   C6   C5     0.00   0.0  0
 5OU  CONST_14  N3   C2   N1   C6     0.00   0.0  0
 5OU  CONST_15  CAT  N7   C5   C4   180.00   0.0  0
 5OU  CONST_16  CAT  N7   C5   C6     0.00   0.0  0
 5OU  CONST_17  N9   C8   N7   CAT  180.00   0.0  0
 5OU  CONST_18  CAN  CAO  CAJ  CAI  180.00   0.0  0
 5OU  CONST_19  CAL  CAK  CAJ  CAI  180.00   0.0  0
 5OU  CONST_20  CL   CAM  CAL  CAK  180.00   0.0  0
 5OU  CONST_21  CAO  CAN  CAM  CL   180.00   0.0  0
 5OU  CONST_22  O2   C2   N3   C4   180.00   0.0  0
 5OU  CONST_23  O2   C2   N1   C6   180.00   0.0  0
 5OU  CONST_24  CAI  N3   C2   N1   180.00   0.0  0
 5OU  CONST_25  C2   N1   C6   O6   180.00   0.0  0
 5OU  CONST_26  H1   C8   N9   C4   180.00   0.0  0
 5OU  CONST_27  H12  CAN  CAO  CAJ  180.00   0.0  0
 5OU  CONST_28  H11  CAL  CAK  CAJ  180.00   0.0  0
 5OU  CONST_29  H13  CAO  CAJ  CAK  180.00   0.0  0
 5OU  CONST_30  H10  CAK  CAL  CAM  180.00   0.0  0
 5OU  CONST_31  H2   N1   C6   C5   180.00   0.0  0
 5OU  CONST_32  CAI  N3   C2   O2     0.00   0.0  0
 5OU  Var_01    CAJ  CAI  N3   C4    92.26  30.0  1
 5OU  Var_02    CAO  CAJ  CAI  N3   -81.05  30.0  2
 5OU  Var_03    CAU  CAT  N7   C5    72.86  30.0  2
 5OU  Var_04    H3   CAU  CAT  N7    58.97  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
 5OU  plan-1  CAI  0.020
 5OU  plan-1  CAJ  0.020
 5OU  plan-1  CAK  0.020
 5OU  plan-1  CAL  0.020
 5OU  plan-1  CAM  0.020
 5OU  plan-1  CL   0.020
 5OU  plan-1  CAN  0.020
 5OU  plan-1  CAO  0.020
 5OU  plan-1  H10  0.020
 5OU  plan-1  H11  0.020
 5OU  plan-1  H12  0.020
 5OU  plan-1  H13  0.020
 5OU  plan-2  C4   0.020
 5OU  plan-2  C5   0.020
 5OU  plan-2  C6   0.020
 5OU  plan-2  C8   0.020
 5OU  plan-2  N1   0.020
 5OU  plan-2  N3   0.020
 5OU  plan-2  N7   0.020
 5OU  plan-2  N9   0.020
 5OU  plan-2  O6   0.020
 5OU  plan-2  C2   0.020
 5OU  plan-2  O2   0.020
 5OU  plan-2  CAI  0.020
 5OU  plan-2  H1   0.020
 5OU  plan-2  H2   0.020
 5OU  plan-2  CAT  0.020

