# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 10:07:14 2020
#   Inital geometry file: a 113 line input string
#   Ligand name: 6-(cyclohexylmethoxy)-8-(2-methylphenyl)-9H-purin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccccc1c2[nH]c3nc(N)nc(OCC4CCCCC4)c3n2
#
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
 4QE  4QE  6-(cyclohexylmethoxy)-8-(2-methylphenyl)-9H-purin-2-amine  ligand  48  25  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_4QE
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
 4QE  CAU  C  CH2   0  -0.415  -3.7466  -1.6295   0.9689
 4QE  CAV  C  CH2   0  -0.433  -4.6002  -2.8791   0.7697
 4QE  CAW  C  CH2   0  -0.429  -6.0723  -2.5287   0.5804
 4QE  CAX  C  CH2   0  -0.431  -6.2580  -1.5358  -0.5621
 4QE  CAY  C  CH2   0  -0.423  -5.4037  -0.2892  -0.3593
 4QE  CAT  C  CH1   0  -0.283  -3.9253  -0.6401  -0.1831
 4QE  CAS  C  CH2   0  -0.144  -3.1344   0.6397   0.0001
 4QE  O6   O  O2    0  -0.456  -1.7413   0.3130   0.0375
 4QE  C6   C  CR6   0   0.496  -0.8545   1.2854  -0.0330
 4QE  N1   N  N     0  -0.522  -1.2319   2.5413  -0.1111
 4QE  C2   C  CR6   0   0.534  -0.2952   3.5067  -0.2055
 4QE  N2   N  NH2   0  -0.822  -0.7622   4.7681  -0.3346
 4QE  N3   N  N     0  -0.498   1.0235   3.3328  -0.2184
 4QE  C4   C  CR56  0   0.482   1.3668   2.0553  -0.1265
 4QE  N4   N  NR15  0  -0.705   2.6105   1.5158  -0.1115
 4QE  C5   C  CR56  0  -0.032   0.5089   0.9632  -0.0307
 4QE  N7   N  N     0  -0.442   1.2141  -0.2083   0.0398
 4QE  C8   C  CR5   0   0.424   2.4675   0.1487  -0.0111
 4QE  CAJ  C  CR6   0  -0.005   3.6327  -0.7329   0.0734
 4QE  CAK  C  CR16  0  -0.298   4.7998  -0.2338   0.6588
 4QE  CAL  C  CR16  0  -0.259   5.9374  -1.0140   0.7737
 4QE  CAM  C  CR16  0  -0.242   5.9180  -2.3168   0.2997
 4QE  CAN  C  CR16  0  -0.299   4.7630  -2.8183  -0.2822
 4QE  CAO  C  CR6   0   0.081   3.6057  -2.0534  -0.4101
 4QE  CAP  C  CH3   0  -0.730   2.4026  -2.6631  -1.0689
 4QE  H1   H  HCH2  0   0.206  -4.0363  -1.1409   1.9072
 4QE  H2   H  HCH2  0   0.234  -2.6963  -1.9104   1.0743
 4QE  H3   H  HCH2  0   0.210  -4.2407  -3.4260  -0.1087
 4QE  H4   H  HCH2  0   0.227  -4.4779  -3.5518   1.6221
 4QE  H5   H  HCH2  0   0.226  -6.6574  -3.4330   0.3957
 4QE  H6   H  HCH2  0   0.208  -6.4599  -2.0898   1.5062
 4QE  H7   H  HCH2  0   0.211  -5.9793  -2.0129  -1.5078
 4QE  H8   H  HCH2  0   0.228  -7.3095  -1.2542  -0.6548
 4QE  H9   H  HCH2  0   0.230  -5.5269   0.3922  -1.2059
 4QE  H10  H  HCH2  0   0.211  -5.7560   0.2500   0.5280
 4QE  H11  H  HCH1  0   0.224  -3.5839  -1.1191  -1.1099
 4QE  H12  H  HCH2  0   0.239  -3.3297   1.3301  -0.8238
 4QE  H13  H  HCH2  0   0.223  -3.4190   1.1413   0.9307
 4QE  H14  H  HNH2  0   0.394  -1.7266   4.9421  -0.1114
 4QE  H15  H  HNH2  0   0.393  -0.1231   5.5297  -0.1852
 4QE  H16  H  HNR5  0   0.423   3.4734   2.0253  -0.2261
 4QE  H18  H  HCR6  0   0.255   4.8192   0.7742   1.0545
 4QE  H19  H  HCR6  0   0.260   6.8273  -0.6069   1.2346
 4QE  H20  H  HCR6  0   0.260   6.7970  -2.9432   0.3794
 4QE  H21  H  HCR6  0   0.254   4.7579  -3.8344  -0.6577
 4QE  H22  H  HCH3  0   0.251   1.5861  -2.8060  -0.3627
 4QE  H23  H  HCH3  0   0.242   2.0139  -2.0314  -1.8677
 4QE  H24  H  HCH3  0   0.245   2.6579  -3.6318  -1.4967

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
 4QE  CAX  CAW  single    1.525  0.020  1.525
 4QE  CAX  CAY  single    1.525  0.020  1.525
 4QE  CAW  CAV  single    1.525  0.020  1.525
 4QE  CAY  CAT  single    1.530  0.020  1.530
 4QE  CAV  CAU  single    1.526  0.020  1.526
 4QE  CAT  CAU  single    1.529  0.020  1.529
 4QE  CAT  CAS  single    1.516  0.020  1.516
 4QE  CAS  O6   single    1.431  0.020  1.431
 4QE  O6   C6   single    1.318  0.020  1.318
 4QE  N1   C6   aromatic  1.314  0.020  1.314
 4QE  N1   C2   aromatic  1.348  0.020  1.348
 4QE  C6   C5   aromatic  1.401  0.020  1.401
 4QE  CAP  CAO  single    1.501  0.020  1.501
 4QE  N2   C2   single    1.351  0.020  1.351
 4QE  C2   N3   aromatic  1.330  0.020  1.330
 4QE  C5   N7   aromatic  1.369  0.020  1.369
 4QE  C5   C4   aromatic  1.392  0.020  1.392
 4QE  N7   C8   aromatic  1.304  0.020  1.304
 4QE  N3   C4   aromatic  1.326  0.020  1.326
 4QE  CAO  CAN  aromatic  1.393  0.020  1.393
 4QE  CAO  CAJ  aromatic  1.406  0.020  1.406
 4QE  C4   N4   aromatic  1.356  0.020  1.356
 4QE  C8   N4   aromatic  1.378  0.020  1.378
 4QE  C8   CAJ  single    1.464  0.020  1.464
 4QE  CAN  CAM  aromatic  1.387  0.020  1.387
 4QE  CAJ  CAK  aromatic  1.398  0.020  1.398
 4QE  CAM  CAL  aromatic  1.387  0.020  1.387
 4QE  CAK  CAL  aromatic  1.384  0.020  1.384
 4QE  CAU  H1   single    0.970  0.020  1.090
 4QE  CAU  H2   single    0.970  0.020  1.090
 4QE  CAV  H3   single    0.970  0.020  1.090
 4QE  CAV  H4   single    0.970  0.020  1.090
 4QE  CAW  H5   single    0.970  0.020  1.090
 4QE  CAW  H6   single    0.970  0.020  1.090
 4QE  CAX  H7   single    0.970  0.020  1.090
 4QE  CAX  H8   single    0.970  0.020  1.090
 4QE  CAY  H9   single    0.970  0.020  1.090
 4QE  CAY  H10  single    0.970  0.020  1.090
 4QE  CAT  H11  single    0.970  0.020  1.090
 4QE  CAS  H12  single    0.970  0.020  1.090
 4QE  CAS  H13  single    0.970  0.020  1.090
 4QE  N2   H14  single    0.890  0.020  1.040
 4QE  N2   H15  single    0.890  0.020  1.040
 4QE  N4   H16  single    0.860  0.020  1.020
 4QE  CAK  H18  single    0.930  0.020  1.080
 4QE  CAL  H19  single    0.930  0.020  1.080
 4QE  CAM  H20  single    0.930  0.020  1.080
 4QE  CAN  H21  single    0.930  0.020  1.080
 4QE  CAP  H22  single    0.970  0.020  1.090
 4QE  CAP  H23  single    0.970  0.020  1.090
 4QE  CAP  H24  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
 4QE  H2   CAU  H1   106.62  3.000
 4QE  H2   CAU  CAT  110.58  3.000
 4QE  H1   CAU  CAT  108.99  3.000
 4QE  H2   CAU  CAV  109.87  3.000
 4QE  H1   CAU  CAV  109.18  3.000
 4QE  CAT  CAU  CAV  111.47  3.000
 4QE  H4   CAV  H3   106.34  3.000
 4QE  H4   CAV  CAW  110.26  3.000
 4QE  H3   CAV  CAW  109.39  3.000
 4QE  H4   CAV  CAU  109.85  3.000
 4QE  H3   CAV  CAU  109.26  3.000
 4QE  CAW  CAV  CAU  111.59  3.000
 4QE  H6   CAW  H5   106.55  3.000
 4QE  H6   CAW  CAX  109.22  3.000
 4QE  H5   CAW  CAX  110.30  3.000
 4QE  H6   CAW  CAV  109.19  3.000
 4QE  H5   CAW  CAV  110.34  3.000
 4QE  CAX  CAW  CAV  111.11  3.000
 4QE  H8   CAX  H7   106.50  3.000
 4QE  H8   CAX  CAY  109.86  3.000
 4QE  H7   CAX  CAY  109.17  3.000
 4QE  H8   CAX  CAW  110.40  3.000
 4QE  H7   CAX  CAW  109.41  3.000
 4QE  CAY  CAX  CAW  111.37  3.000
 4QE  H10  CAY  H9   106.49  3.000
 4QE  H10  CAY  CAT  109.28  3.000
 4QE  H9   CAY  CAT  109.93  3.000
 4QE  H10  CAY  CAX  109.25  3.000
 4QE  H9   CAY  CAX  110.08  3.000
 4QE  CAT  CAY  CAX  111.67  3.000
 4QE  H11  CAT  CAS  107.95  3.000
 4QE  H11  CAT  CAY  107.66  3.000
 4QE  CAS  CAT  CAY  108.94  3.000
 4QE  H11  CAT  CAU  108.51  3.000
 4QE  CAS  CAT  CAU  113.23  3.000
 4QE  CAY  CAT  CAU  110.38  3.000
 4QE  H13  CAS  H12  107.76  3.000
 4QE  H13  CAS  O6   109.59  3.000
 4QE  H12  CAS  O6   109.75  3.000
 4QE  H13  CAS  CAT  110.73  3.000
 4QE  H12  CAS  CAT  110.44  3.000
 4QE  O6   CAS  CAT  108.56  3.000
 4QE  C6   O6   CAS  119.01  3.000
 4QE  C5   C6   N1   119.97  3.000
 4QE  C5   C6   O6   119.01  3.000
 4QE  N1   C6   O6   121.01  3.000
 4QE  C2   N1   C6   119.27  3.000
 4QE  N3   C2   N2   117.63  3.000
 4QE  N3   C2   N1   126.57  3.000
 4QE  N2   C2   N1   115.78  3.000
 4QE  H15  N2   H14  116.48  3.000
 4QE  H15  N2   C2   118.25  3.000
 4QE  H14  N2   C2   118.16  3.000
 4QE  C4   N3   C2   112.45  3.000
 4QE  C5   C4   N4   104.62  3.000
 4QE  N4   C4   N3   128.44  3.000
 4QE  C5   C4   N3   126.94  3.000
 4QE  H16  N4   C8   126.74  3.000
 4QE  H16  N4   C4   125.63  3.000
 4QE  C8   N4   C4   107.48  3.000
 4QE  N7   C5   C4   110.94  3.000
 4QE  C4   C5   C6   114.78  3.000
 4QE  N7   C5   C6   134.28  3.000
 4QE  C8   N7   C5   105.00  3.000
 4QE  CAJ  C8   N7   126.73  3.000
 4QE  CAJ  C8   N4   121.27  3.000
 4QE  N7   C8   N4   111.97  3.000
 4QE  CAO  CAJ  CAK  119.68  3.000
 4QE  CAK  CAJ  C8   118.28  3.000
 4QE  CAO  CAJ  C8   122.03  3.000
 4QE  H18  CAK  CAL  118.65  3.000
 4QE  H18  CAK  CAJ  120.02  3.000
 4QE  CAL  CAK  CAJ  121.31  3.000
 4QE  H19  CAL  CAM  120.72  3.000
 4QE  H19  CAL  CAK  119.95  3.000
 4QE  CAM  CAL  CAK  119.33  3.000
 4QE  H20  CAM  CAN  119.86  3.000
 4QE  H20  CAM  CAL  120.49  3.000
 4QE  CAN  CAM  CAL  119.65  3.000
 4QE  H21  CAN  CAO  118.64  3.000
 4QE  H21  CAN  CAM  119.24  3.000
 4QE  CAO  CAN  CAM  122.12  3.000
 4QE  CAP  CAO  CAN  118.89  3.000
 4QE  CAN  CAO  CAJ  117.91  3.000
 4QE  CAP  CAO  CAJ  123.20  3.000
 4QE  H24  CAP  H23  108.13  3.000
 4QE  H24  CAP  H22  108.29  3.000
 4QE  H23  CAP  H22  106.49  3.000
 4QE  H24  CAP  CAO  110.23  3.000
 4QE  H23  CAP  CAO  111.84  3.000
 4QE  H22  CAP  CAO  111.69  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
 4QE  CONST_01  N3   C2   N1   C6     0.00   0.0  0
 4QE  CONST_02  C8   N7   C5   C6   180.00   0.0  0
 4QE  CONST_03  N3   C4   C5   C6     0.00   0.0  0
 4QE  CONST_04  N4   C4   C5   C6   180.00   0.0  0
 4QE  CONST_05  N7   C5   C6   N1   180.00   0.0  0
 4QE  CONST_06  C4   C5   C6   N1     0.00   0.0  0
 4QE  CONST_07  C4   N3   C2   N1     0.00   0.0  0
 4QE  CONST_08  C5   C6   N1   C2     0.00   0.0  0
 4QE  CONST_09  C5   C4   N3   C2     0.00   0.0  0
 4QE  CONST_10  N4   C4   N3   C2   180.00   0.0  0
 4QE  CONST_11  N7   C5   C4   N3   180.00   0.0  0
 4QE  CONST_12  C8   N4   C4   N3   180.00   0.0  0
 4QE  CONST_13  C8   N7   C5   C4     0.00   0.0  0
 4QE  CONST_14  N7   C8   N4   C4     0.00   0.0  0
 4QE  CONST_15  CAJ  C8   N4   C4   180.00   0.0  0
 4QE  CONST_16  N7   C5   C4   N4     0.00   0.0  0
 4QE  CONST_17  C5   N7   C8   N4     0.00   0.0  0
 4QE  CONST_20  CAJ  C8   N7   C5   180.00   0.0  0
 4QE  CONST_21  C8   N4   C4   C5     0.00   0.0  0
 4QE  CONST_24  CAN  CAO  CAJ  C8   180.00   0.0  0
 4QE  CONST_25  CAL  CAK  CAJ  C8   180.00   0.0  0
 4QE  CONST_26  CAM  CAN  CAO  CAJ    0.00   0.0  0
 4QE  CONST_27  CAM  CAL  CAK  CAJ    0.00   0.0  0
 4QE  CONST_28  CAN  CAO  CAJ  CAK    0.00   0.0  0
 4QE  CONST_29  CAN  CAM  CAL  CAK    0.00   0.0  0
 4QE  CONST_30  CAO  CAN  CAM  CAL    0.00   0.0  0
 4QE  CONST_31  CAO  CAJ  CAK  CAL    0.00   0.0  0
 4QE  CONST_32  C2   N1   C6   O6   180.00   0.0  0
 4QE  CONST_33  N7   C5   C6   O6     0.00   0.0  0
 4QE  CONST_34  C4   C5   C6   O6   180.00   0.0  0
 4QE  CONST_35  N2   C2   N1   C6   180.00   0.0  0
 4QE  CONST_36  C4   N3   C2   N2   180.00   0.0  0
 4QE  CONST_37  CAP  CAO  CAJ  C8     0.00   0.0  0
 4QE  CONST_38  CAP  CAO  CAJ  CAK  180.00   0.0  0
 4QE  CONST_39  CAP  CAO  CAN  CAM  180.00   0.0  0
 4QE  CONST_40  H16  N4   C4   N3     0.00   0.0  0
 4QE  CONST_41  H18  CAK  CAJ  C8     0.00   0.0  0
 4QE  CONST_42  H21  CAN  CAO  CAJ  180.00   0.0  0
 4QE  CONST_43  H19  CAL  CAK  CAJ  180.00   0.0  0
 4QE  CONST_44  H20  CAM  CAL  CAK  180.00   0.0  0
 4QE  CONST_46  H15  N2   C2   N1   180.00   0.0  0
 4QE  Var_01    CAX  CAW  CAV  CAU   54.83  30.0  1
 4QE  Var_02    CAY  CAX  CAW  CAV  -54.80  30.0  1
 4QE  Var_03    CAT  CAY  CAX  CAW   55.68  30.0  1
 4QE  Var_04    CAT  CAU  CAV  CAW  -55.53  30.0  1
 4QE  Var_05    N1   C6   O6   CAS    1.28  30.0  2
 4QE  Var_06    H22  CAP  CAO  CAJ  -68.27  30.0  2
 4QE  Var_07    H12  CAS  O6   C6    48.04  30.0  1

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 4QE  chir_01  CAT  CAY  CAU  CAS  positiv

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
 4QE  plan-1  C8   0.020
 4QE  plan-1  CAJ  0.020
 4QE  plan-1  CAK  0.020
 4QE  plan-1  CAL  0.020
 4QE  plan-1  CAM  0.020
 4QE  plan-1  CAN  0.020
 4QE  plan-1  CAO  0.020
 4QE  plan-1  CAP  0.020
 4QE  plan-1  H18  0.020
 4QE  plan-1  H19  0.020
 4QE  plan-1  H20  0.020
 4QE  plan-1  H21  0.020
 4QE  plan-2  O6   0.020
 4QE  plan-2  C6   0.020
 4QE  plan-2  N1   0.020
 4QE  plan-2  C2   0.020
 4QE  plan-2  N2   0.020
 4QE  plan-2  N3   0.020
 4QE  plan-2  C4   0.020
 4QE  plan-2  N4   0.020
 4QE  plan-2  C5   0.020
 4QE  plan-2  N7   0.020
 4QE  plan-2  C8   0.020
 4QE  plan-2  CAJ  0.020
 4QE  plan-2  H16  0.020
 4QE  plan-3  C2   0.020
 4QE  plan-3  N2   0.020
 4QE  plan-3  H14  0.020
 4QE  plan-3  H15  0.020

