# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 05:04:02 2020
#   Inital geometry file: a 107 line input string
#   Ligand name: 2-{[(6Z)-6-[(3-chlorophenyl)imino]-9-(1-methylethyl)-6,9-dihydro-3H-purin-2-yl]amino}ethanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)n1cnc2c1NC(=NC2=Nc3cccc(Cl)c3)NCCO
#
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
 OLP  OLP  2-{[(6Z)-6-[(3-chlorophenyl)imino]-9-(1-methylethyl)-6,9-dihydro-3H-purin-2-yl]amino}ethanol  ligand  43  24  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_OLP
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
 OLP  CAH   C   CR16  0  -0.251  -2.5953   1.1248  -0.5062
 OLP  CAQ   C   CR6   0  -0.031  -3.9749   1.1436  -0.4223
 OLP  CL    CL  CL    0  -0.148  -4.8845   0.0505  -1.4280
 OLP  CAF   C   CR16  0  -0.258  -4.6582   1.9940   0.4335
 OLP  CAE   C   CR16  0  -0.255  -3.9057   2.8606   1.2157
 OLP  CAG   C   CR16  0  -0.322  -2.5223   2.8673   1.1454
 OLP  CAR   C   CR6   0   0.249  -1.8344   1.9908   0.2952
 OLP  N6    N   N     0  -0.529  -0.4576   2.0916   0.2329
 OLP  C6    C   CR6   0   0.357   0.3070   1.0502   0.1853
 OLP  N1    N   N     0  -0.535  -0.1464  -0.2374   0.3075
 OLP  C5    C   CR56  0  -0.023   1.7326   1.1973   0.0383
 OLP  N7    N   N     0  -0.441   2.5292   2.3038  -0.0810
 OLP  C8    C   CR15  0   0.079   3.7380   1.8402  -0.1999
 OLP  N9    N   NR5   0  -0.485   3.7908   0.4692  -0.1685
 OLP  CAW   C   CH1   0  -0.148   4.9935  -0.3633  -0.2462
 OLP  CAB   C   CH3   0  -0.650   5.7671  -0.0679  -1.5217
 OLP  CAA   C   CH3   0  -0.641   5.8389  -0.1915   1.0068
 OLP  C4    C   CR56  0   0.608   2.5103   0.0703  -0.0135
 OLP  N3    N   NR16  0  -0.756   1.9988  -1.1863   0.0797
 OLP  C2    C   CR6   0   0.734   0.6403  -1.2727   0.2394
 OLP  N2    N   NH1   0  -0.677   0.1363  -2.5130   0.3084
 OLP  CAK   C   CH2   0  -0.287  -1.2681  -2.7712   0.5405
 OLP  CAJ   C   CH2   0  -0.182  -1.6289  -4.1655   0.0813
 OLP  OAC   O   OH1   0  -0.673  -0.8634  -5.0949   0.8173
 OLP  HAH   H   HCR6  0   0.264  -2.1072   0.4485  -1.1924
 OLP  HAF   H   HCR6  0   0.268  -5.7381   1.9869   0.4853
 OLP  HAE   H   HCR6  0   0.258  -4.4122   3.5414   1.8880
 OLP  HAG   H   HCR6  0   0.243  -1.9503   3.5570   1.7533
 OLP  H8    H   HCR5  0   0.291   4.6301   2.4365  -0.3146
 OLP  HAW   H   HCH1  0   0.262   4.6460  -1.3968  -0.2912
 OLP  HAB1  H   HCH3  0   0.250   6.6006  -0.7637  -1.6091
 OLP  HAB2  H   HCH3  0   0.250   5.1363  -0.1808  -2.4028
 OLP  HAB3  H   HCH3  0   0.235   6.1787   0.9423  -1.5175
 OLP  HAA1  H   HCH3  0   0.247   5.2606  -0.3997   1.9064
 OLP  HAA2  H   HCH3  0   0.247   6.6825  -0.8806   0.9796
 OLP  HAA3  H   HCH3  0   0.234   6.2378   0.8213   1.0791
 OLP  H3    H   HNR6  0   0.433   2.5649  -2.0134  -0.0402
 OLP  H2    H   HNH1  0   0.402   0.7701  -3.2845   0.4500
 OLP  HAK1  H   HCH2  0   0.239  -1.5234  -2.6418   1.5978
 OLP  HAK2  H   HCH2  0   0.256  -1.8612  -2.0513  -0.0215
 OLP  HAJ1  H   HCH2  0   0.215  -2.7051  -4.3065   0.2373
 OLP  HAJ2  H   HCH2  0   0.211  -1.4411  -4.2506  -0.9953
 OLP  HAC   H   HOH1  0   0.461  -0.9501  -5.9578   0.4028

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
 OLP  CAH  CAQ   aromatic  1.382  0.020  1.382
 OLP  CAH  CAR   aromatic  1.404  0.020  1.404
 OLP  CAH  HAH   single    0.930  0.020  1.080
 OLP  CAQ  CL    single    1.742  0.020  1.742
 OLP  CAQ  CAF   aromatic  1.387  0.020  1.387
 OLP  CAF  CAE   aromatic  1.389  0.020  1.389
 OLP  CAF  HAF   single    0.930  0.020  1.080
 OLP  CAE  CAG   aromatic  1.385  0.020  1.385
 OLP  CAE  HAE   single    0.930  0.020  1.080
 OLP  CAG  CAR   aromatic  1.402  0.020  1.402
 OLP  CAG  HAG   single    0.930  0.020  1.080
 OLP  CAR  N6    single    1.382  0.020  1.382
 OLP  N6   C6    double    1.293  0.020  1.293
 OLP  C6   N1    aromatic  1.371  0.020  1.371
 OLP  C6   C5    aromatic  1.441  0.020  1.441
 OLP  N1   C2    aromatic  1.302  0.020  1.302
 OLP  C5   N7    aromatic  1.369  0.020  1.369
 OLP  C5   C4    aromatic  1.370  0.020  1.370
 OLP  N7   C8    aromatic  1.300  0.020  1.300
 OLP  C8   N9    aromatic  1.372  0.020  1.372
 OLP  C8   H8    single    0.930  0.020  1.080
 OLP  N9   CAW   single    1.465  0.020  1.465
 OLP  N9   C4    aromatic  1.350  0.020  1.350
 OLP  CAW  CAB   single    1.521  0.020  1.521
 OLP  CAW  CAA   single    1.521  0.020  1.521
 OLP  CAW  HAW   single    0.970  0.020  1.090
 OLP  CAB  HAB1  single    0.970  0.020  1.090
 OLP  CAB  HAB2  single    0.970  0.020  1.090
 OLP  CAB  HAB3  single    0.970  0.020  1.090
 OLP  CAA  HAA1  single    0.970  0.020  1.090
 OLP  CAA  HAA2  single    0.970  0.020  1.090
 OLP  CAA  HAA3  single    0.970  0.020  1.090
 OLP  C4   N3    aromatic  1.360  0.020  1.360
 OLP  N3   C2    aromatic  1.371  0.020  1.371
 OLP  N3   H3    single    0.860  0.020  1.020
 OLP  C2   N2    single    1.341  0.020  1.341
 OLP  N2   CAK   single    1.447  0.020  1.447
 OLP  N2   H2    single    0.860  0.020  1.020
 OLP  CAK  CAJ   single    1.512  0.020  1.512
 OLP  CAK  HAK1  single    0.970  0.020  1.090
 OLP  CAK  HAK2  single    0.970  0.020  1.090
 OLP  CAJ  OAC   single    1.411  0.020  1.411
 OLP  CAJ  HAJ1  single    0.970  0.020  1.090
 OLP  CAJ  HAJ2  single    0.970  0.020  1.090
 OLP  OAC  HAC   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
 OLP  HAH   CAH  CAR   120.26  3.000
 OLP  HAH   CAH  CAQ   119.88  3.000
 OLP  CAR   CAH  CAQ   119.86  3.000
 OLP  CAF   CAQ  CL    118.94  3.000
 OLP  CAF   CAQ  CAH   122.52  3.000
 OLP  CL    CAQ  CAH   118.53  3.000
 OLP  HAF   CAF  CAE   121.22  3.000
 OLP  HAF   CAF  CAQ   121.18  3.000
 OLP  CAE   CAF  CAQ   117.60  3.000
 OLP  HAE   CAE  CAG   119.72  3.000
 OLP  HAE   CAE  CAF   119.24  3.000
 OLP  CAG   CAE  CAF   121.03  3.000
 OLP  HAG   CAG  CAR   118.66  3.000
 OLP  HAG   CAG  CAE   120.14  3.000
 OLP  CAR   CAG  CAE   121.20  3.000
 OLP  N6    CAR  CAG   118.08  3.000
 OLP  N6    CAR  CAH   124.00  3.000
 OLP  CAG   CAR  CAH   117.77  3.000
 OLP  C6    N6   CAR   122.15  3.000
 OLP  C5    C6   N1    115.62  3.000
 OLP  C5    C6   N6    120.45  3.000
 OLP  N1    C6   N6    123.90  3.000
 OLP  C2    N1   C6    122.85  3.000
 OLP  C4    C5   N7    109.35  3.000
 OLP  C4    C5   C6    118.78  3.000
 OLP  N7    C5   C6    131.87  3.000
 OLP  C8    N7   C5    105.12  3.000
 OLP  H8    C8   N9    121.51  3.000
 OLP  H8    C8   N7    125.54  3.000
 OLP  N9    C8   N7    112.95  3.000
 OLP  C4    N9   CAW   128.09  3.000
 OLP  C4    N9   C8    105.15  3.000
 OLP  CAW   N9   C8    126.74  3.000
 OLP  HAW   CAW  CAA   108.53  3.000
 OLP  HAW   CAW  CAB   108.14  3.000
 OLP  CAA   CAW  CAB   112.71  3.000
 OLP  HAW   CAW  N9    106.20  3.000
 OLP  CAA   CAW  N9    110.39  3.000
 OLP  CAB   CAW  N9    110.60  3.000
 OLP  HAB3  CAB  HAB2  108.51  3.000
 OLP  HAB3  CAB  HAB1  107.65  3.000
 OLP  HAB2  CAB  HAB1  108.18  3.000
 OLP  HAB3  CAB  CAW   111.63  3.000
 OLP  HAB2  CAB  CAW   111.32  3.000
 OLP  HAB1  CAB  CAW   109.42  3.000
 OLP  HAA3  CAA  HAA2  107.80  3.000
 OLP  HAA3  CAA  HAA1  108.47  3.000
 OLP  HAA2  CAA  HAA1  108.10  3.000
 OLP  HAA3  CAA  CAW   111.26  3.000
 OLP  HAA2  CAA  CAW   109.77  3.000
 OLP  HAA1  CAA  CAW   111.32  3.000
 OLP  N3    C4   N9    129.61  3.000
 OLP  N3    C4   C5    122.95  3.000
 OLP  N9    C4   C5    107.43  3.000
 OLP  H3    N3   C2    121.21  3.000
 OLP  H3    N3   C4    122.55  3.000
 OLP  C2    N3   C4    116.04  3.000
 OLP  N2    C2   N3    115.92  3.000
 OLP  N2    C2   N1    120.38  3.000
 OLP  N3    C2   N1    123.70  3.000
 OLP  H2    N2   CAK   116.81  3.000
 OLP  H2    N2   C2    118.60  3.000
 OLP  CAK   N2   C2    122.58  3.000
 OLP  HAK2  CAK  HAK1  107.04  3.000
 OLP  HAK2  CAK  CAJ   108.85  3.000
 OLP  HAK1  CAK  CAJ   110.28  3.000
 OLP  HAK2  CAK  N2    109.14  3.000
 OLP  HAK1  CAK  N2    111.10  3.000
 OLP  CAJ   CAK  N2    110.35  3.000
 OLP  HAJ2  CAJ  HAJ1  107.34  3.000
 OLP  HAJ2  CAJ  OAC   111.60  3.000
 OLP  HAJ1  CAJ  OAC   111.93  3.000
 OLP  HAJ2  CAJ  CAK   109.21  3.000
 OLP  HAJ1  CAJ  CAK   108.04  3.000
 OLP  OAC   CAJ  CAK   108.63  3.000
 OLP  HAC   OAC  CAJ   108.50  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
 OLP  CONST_01  CAE   CAF  CAQ  CAH     0.00   0.0  0
 OLP  CONST_02  CAE   CAG  CAR  CAH     0.00   0.0  0
 OLP  CONST_03  CAG   CAR  CAH  CAQ     0.00   0.0  0
 OLP  CONST_04  CAG   CAE  CAF  CAQ     0.00   0.0  0
 OLP  CONST_05  CAR   CAH  CAQ  CAF     0.00   0.0  0
 OLP  CONST_06  CAR   CAG  CAE  CAF     0.00   0.0  0
 OLP  CONST_07  N3    C2   N1   C6      0.00   0.0  0
 OLP  CONST_08  C8    N7   C5   C6    180.00   0.0  0
 OLP  CONST_09  N9    C4   C5   C6    180.00   0.0  0
 OLP  CONST_10  N3    C4   C5   C6      0.00   0.0  0
 OLP  CONST_11  N7    C5   C6   N1    180.00   0.0  0
 OLP  CONST_12  C4    C5   C6   N1      0.00   0.0  0
 OLP  CONST_13  C4    N3   C2   N1      0.00   0.0  0
 OLP  CONST_14  C2    N1   C6   C5      0.00   0.0  0
 OLP  CONST_15  N9    C8   N7   C5      0.00   0.0  0
 OLP  CONST_16  C8    N9   C4   C5      0.00   0.0  0
 OLP  CONST_17  C2    N3   C4   C5      0.00   0.0  0
 OLP  CONST_18  N9    C4   C5   N7      0.00   0.0  0
 OLP  CONST_19  N3    C4   C5   N7    180.00   0.0  0
 OLP  CONST_20  C4    N9   C8   N7      0.00   0.0  0
 OLP  CONST_21  C4    C5   N7   C8      0.00   0.0  0
 OLP  CONST_22  N3    C4   N9   C8    180.00   0.0  0
 OLP  CONST_23  C2    N3   C4   N9    180.00   0.0  0
 OLP  CONST_24  N6    CAR  CAH  CAQ   180.00   0.0  0
 OLP  CONST_25  CAR   CAH  CAQ  CL    180.00   0.0  0
 OLP  CONST_26  CAE   CAF  CAQ  CL    180.00   0.0  0
 OLP  CONST_27  N6    CAR  CAG  CAE   180.00   0.0  0
 OLP  CONST_28  C2    N1   C6   N6    180.00   0.0  0
 OLP  CONST_29  N7    C5   C6   N6      0.00   0.0  0
 OLP  CONST_30  C4    C5   C6   N6    180.00   0.0  0
 OLP  CONST_31  N2    C2   N1   C6    180.00   0.0  0
 OLP  CONST_32  CAW   N9   C4   C5    180.00   0.0  0
 OLP  CONST_33  CAW   N9   C8   N7    180.00   0.0  0
 OLP  CONST_34  N3    C4   N9   CAW     0.00   0.0  0
 OLP  CONST_35  N2    C2   N3   C4    180.00   0.0  0
 OLP  CONST_36  HAF   CAF  CAQ  CAH   180.00   0.0  0
 OLP  CONST_37  HAG   CAG  CAR  CAH   180.00   0.0  0
 OLP  CONST_38  HAE   CAE  CAF  CAQ   180.00   0.0  0
 OLP  CONST_39  HAH   CAH  CAQ  CAF   180.00   0.0  0
 OLP  CONST_40  H3    N3   C2   N1    180.00   0.0  0
 OLP  CONST_41  H8    C8   N7   C5    180.00   0.0  0
 OLP  CONST_42  CAK   N2   C2   N1      0.00   0.0  0
 OLP  CONST_43  CAK   N2   C2   N3    180.00   0.0  0
 OLP  CONST_44  H2    N2   C2   N1    180.00   0.0  0
 OLP  Var_01    N1    C6   N6   CAR    -5.88  30.0  2
 OLP  Var_02    CAB   CAW  N9   C8    -57.41  30.0  2
 OLP  Var_03    CAJ   CAK  N2   C2    159.54  30.0  3
 OLP  Var_04    HAB1  CAB  CAW  N9   -174.41  30.0  3
 OLP  Var_05    HAA1  CAA  CAW  N9     55.25  30.0  3
 OLP  Var_06    OAC   CAJ  CAK  N2     60.58  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
 OLP  plan-1  CAH  0.020
 OLP  plan-1  CAQ  0.020
 OLP  plan-1  CL   0.020
 OLP  plan-1  CAF  0.020
 OLP  plan-1  CAE  0.020
 OLP  plan-1  CAG  0.020
 OLP  plan-1  CAR  0.020
 OLP  plan-1  N6   0.020
 OLP  plan-1  HAH  0.020
 OLP  plan-1  HAF  0.020
 OLP  plan-1  HAE  0.020
 OLP  plan-1  HAG  0.020
 OLP  plan-2  N6   0.020
 OLP  plan-2  C6   0.020
 OLP  plan-2  N1   0.020
 OLP  plan-2  C5   0.020
 OLP  plan-2  N7   0.020
 OLP  plan-2  C8   0.020
 OLP  plan-2  N9   0.020
 OLP  plan-2  CAW  0.020
 OLP  plan-2  C4   0.020
 OLP  plan-2  N3   0.020
 OLP  plan-2  C2   0.020
 OLP  plan-2  N2   0.020
 OLP  plan-2  H8   0.020
 OLP  plan-2  H3   0.020
 OLP  plan-3  C2   0.020
 OLP  plan-3  N2   0.020
 OLP  plan-3  CAK  0.020
 OLP  plan-3  H2   0.020

