# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 20:01:44 2020
#   Inital geometry file: a 121 line input string
#   Ligand name: 9-[(2E)-but-2-en-1-yl]-8-[(3,4,5-trimethoxyphenyl)methyl]-9H-purin-6-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(Cc2nc3c(N)ncnc3n2C/C=C/C)cc(OC)c1OC
#
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
 KFY  KFY  9-[(2E)-but-2-en-1-yl]-8-[(3,4,5-trimethoxyphenyl)methyl]-9H-purin-6-amine  ligand  50  27  .  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_KFY
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
 KFY  C4   C  CR56  0   0.484  -2.7408   0.7720  -0.0898
 KFY  C5   C  CR56  0  -0.005  -2.5772   1.7874   0.8393
 KFY  C6   C  CR6   0   0.437  -3.4467   2.8847   0.7218
 KFY  C8   C  CR5   0   0.462  -1.1143   0.3276   1.3091
 KFY  N1   N  N     0  -0.473  -4.3547   2.8644  -0.2604
 KFY  N3   N  N     0  -0.454  -3.6385   0.7355  -1.0719
 KFY  CAA  C  CH3   0  -0.709  -4.2553  -4.2188   0.2699
 KFY  CAF  C  C1    0  -0.202  -3.4399  -3.1422  -0.3631
 KFY  CAG  C  C1    0  -0.214  -2.4246  -2.5142   0.2202
 KFY  N9   N  NR5   0  -0.520  -1.7887  -0.1532   0.2160
 KFY  C2   C  CR16  0   0.034  -4.3982   1.8171  -1.0805
 KFY  N6   N  NH2   0  -0.818  -3.4141   3.9285   1.5583
 KFY  N7   N  N     0  -0.463  -1.5573   1.4905   1.7042
 KFY  CAL  C  CH2   0  -0.621   0.0233  -0.4019   1.9365
 KFY  CAS  C  CR6   0   0.134   1.2619  -0.4144   1.0692
 KFY  CAJ  C  CR16  0  -0.493   1.9064  -1.6139   0.8027
 KFY  CAI  C  CR16  0  -0.434   1.7511   0.7807   0.5563
 KFY  CAU  C  CR6   0   0.350   2.9008   0.7765  -0.2289
 KFY  OAP  O  O2    0  -0.462   3.4537   1.8736  -0.7717
 KFY  CAB  C  CH3   0  -0.439   2.8263   3.1220  -0.5541
 KFY  CAX  C  CR6   0   0.163   3.5551  -0.4282  -0.5069
 KFY  OAR  O  O2    0  -0.481   4.6586  -0.4376  -1.3005
 KFY  CAD  C  CH3   0  -0.409   5.8819  -0.2730  -0.5952
 KFY  CAV  C  CR6   0   0.344   3.0598  -1.6229   0.0181
 KFY  OAQ  O  O2    0  -0.463   3.7543  -2.7295  -0.2949
 KFY  CAC  C  CH3   0  -0.439   3.2680  -3.9792   0.1536
 KFY  H1   H  HCH3  0   0.238  -3.9136  -4.4472   1.2790
 KFY  H2   H  HCH3  0   0.242  -5.3065  -3.9279   0.3227
 KFY  H3   H  HCH3  0   0.241  -4.2174  -5.1366  -0.3205
 KFY  H4   H  H     0   0.242  -3.7110  -2.8645  -1.3787
 KFY  H5   H  H     0   0.247  -2.1398  -2.7736   1.2370
 KFY  H6   H  HCH2  0   0.282  -0.5610  -1.6785  -0.4561
 KFY  H7   H  HCH2  0   0.285  -1.9339  -1.3117  -1.4837
 KFY  H8   H  HCR6  0   0.249  -5.1561   1.8634  -1.8552
 KFY  H9   H  HNH2  0   0.407  -2.6600   4.0307   2.2148
 KFY  H10  H  HNH2  0   0.400  -3.9676   4.7431   1.3544
 KFY  H11  H  HCH2  0   0.298   0.2390   0.0938   2.8846
 KFY  H12  H  HCH2  0   0.283  -0.2689  -1.4259   2.1815
 KFY  H13  H  HCR6  0   0.281   1.5008  -2.5302   1.2110
 KFY  H14  H  HCR6  0   0.273   1.2330   1.7043   0.7795
 KFY  H15  H  HCH3  0   0.262   3.4225   3.8618  -1.0823
 KFY  H16  H  HCH3  0   0.229   1.8084   3.1426  -0.9519
 KFY  H17  H  HCH3  0   0.230   2.7976   3.3865   0.5060
 KFY  H18  H  HCH3  0   0.222   5.9211   0.6847  -0.0710
 KFY  H19  H  HCH3  0   0.221   6.0430  -1.0754   0.1292
 KFY  H20  H  HCH3  0   0.237   6.6844  -0.3015  -1.3301
 KFY  H21  H  HCH3  0   0.230   3.2418  -4.0421   1.2443
 KFY  H22  H  HCH3  0   0.229   2.2690  -4.1903  -0.2362
 KFY  H23  H  HCH3  0   0.263   3.9573  -4.7305  -0.2234
 KFY  CAK  C  CH2   0  -0.400  -1.6253  -1.4380  -0.4465

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
 KFY  CAC  OAQ  single    1.414  0.020  1.414
 KFY  CAL  CAS  single    1.512  0.020  1.512
 KFY  CAL  C8   single    1.490  0.020  1.490
 KFY  CAJ  CAS  aromatic  1.387  0.020  1.387
 KFY  CAJ  CAV  aromatic  1.395  0.020  1.395
 KFY  CAS  CAI  aromatic  1.390  0.020  1.390
 KFY  CAA  CAF  single    1.492  0.020  1.492
 KFY  N7   C8   aromatic  1.306  0.020  1.306
 KFY  N7   C5   aromatic  1.370  0.020  1.370
 KFY  OAQ  CAV  single    1.343  0.020  1.343
 KFY  C8   N9   aromatic  1.371  0.020  1.371
 KFY  CAV  CAX  aromatic  1.396  0.020  1.396
 KFY  N6   C6   single    1.338  0.020  1.338
 KFY  CAF  CAG  double    1.329  0.020  1.329
 KFY  CAI  CAU  aromatic  1.392  0.020  1.392
 KFY  CAX  CAU  aromatic  1.399  0.020  1.399
 KFY  CAX  OAR  single    1.359  0.020  1.359
 KFY  C5   C6   aromatic  1.405  0.020  1.405
 KFY  C5   C4   aromatic  1.386  0.020  1.386
 KFY  CAG  CAK  single    1.497  0.020  1.497
 KFY  CAD  OAR  single    1.422  0.020  1.422
 KFY  CAU  OAP  single    1.343  0.020  1.343
 KFY  N9   C4   aromatic  1.362  0.020  1.362
 KFY  N9   CAK  single    1.455  0.020  1.455
 KFY  C6   N1   aromatic  1.338  0.020  1.338
 KFY  C4   N3   aromatic  1.331  0.020  1.331
 KFY  CAB  OAP  single    1.414  0.020  1.414
 KFY  N1   C2   aromatic  1.331  0.020  1.331
 KFY  N3   C2   aromatic  1.322  0.020  1.322
 KFY  CAA  H1   single    0.970  0.020  1.090
 KFY  CAA  H2   single    0.970  0.020  1.090
 KFY  CAA  H3   single    0.970  0.020  1.090
 KFY  CAF  H4   single    0.930  0.020  1.080
 KFY  CAG  H5   single    0.930  0.020  1.080
 KFY  CAK  H6   single    0.970  0.020  1.090
 KFY  CAK  H7   single    0.970  0.020  1.090
 KFY  C2   H8   single    0.930  0.020  1.080
 KFY  N6   H9   single    0.860  0.020  1.020
 KFY  N6   H10  single    0.860  0.020  1.020
 KFY  CAL  H11  single    0.970  0.020  1.090
 KFY  CAL  H12  single    0.970  0.020  1.090
 KFY  CAJ  H13  single    0.930  0.020  1.080
 KFY  CAI  H14  single    0.930  0.020  1.080
 KFY  CAB  H15  single    0.970  0.020  1.090
 KFY  CAB  H16  single    0.970  0.020  1.090
 KFY  CAB  H17  single    0.970  0.020  1.090
 KFY  CAD  H18  single    0.970  0.020  1.090
 KFY  CAD  H19  single    0.970  0.020  1.090
 KFY  CAD  H20  single    0.970  0.020  1.090
 KFY  CAC  H21  single    0.970  0.020  1.090
 KFY  CAC  H22  single    0.970  0.020  1.090
 KFY  CAC  H23  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
 KFY  N9   C4   N3   128.20  3.000
 KFY  N3   C4   C5   126.46  3.000
 KFY  N9   C4   C5   105.34  3.000
 KFY  N7   C5   C6   133.07  3.000
 KFY  C6   C5   C4   116.30  3.000
 KFY  N7   C5   C4   110.63  3.000
 KFY  N6   C6   N1   119.17  3.000
 KFY  N1   C6   C5   118.01  3.000
 KFY  N6   C6   C5   122.82  3.000
 KFY  CAL  C8   N7   124.59  3.000
 KFY  N7   C8   N9   112.74  3.000
 KFY  CAL  C8   N9   122.64  3.000
 KFY  C2   N1   C6   119.11  3.000
 KFY  C2   N3   C4   111.72  3.000
 KFY  H3   CAA  H2   106.46  3.000
 KFY  H3   CAA  H1   108.29  3.000
 KFY  H2   CAA  H1   108.24  3.000
 KFY  H3   CAA  CAF  110.99  3.000
 KFY  H2   CAA  CAF  110.76  3.000
 KFY  H1   CAA  CAF  111.90  3.000
 KFY  H4   CAF  CAG  118.68  3.000
 KFY  H4   CAF  CAA  116.39  3.000
 KFY  CAG  CAF  CAA  124.93  3.000
 KFY  H5   CAG  CAK  116.62  3.000
 KFY  H5   CAG  CAF  119.86  3.000
 KFY  CAK  CAG  CAF  123.52  3.000
 KFY  CAK  N9   C8   128.12  3.000
 KFY  CAK  N9   C4   125.18  3.000
 KFY  C8   N9   C4   106.53  3.000
 KFY  H8   C2   N3   116.18  3.000
 KFY  H8   C2   N1   115.42  3.000
 KFY  N3   C2   N1   128.40  3.000
 KFY  H10  N6   H9   117.58  3.000
 KFY  H10  N6   C6   119.45  3.000
 KFY  H9   N6   C6   120.40  3.000
 KFY  C8   N7   C5   104.75  3.000
 KFY  H12  CAL  H11  106.48  3.000
 KFY  H12  CAL  CAS  109.87  3.000
 KFY  H11  CAL  CAS  109.89  3.000
 KFY  H12  CAL  C8   110.43  3.000
 KFY  H11  CAL  C8   107.11  3.000
 KFY  CAS  CAL  C8   112.83  3.000
 KFY  CAI  CAS  CAJ  120.60  3.000
 KFY  CAI  CAS  CAL  119.54  3.000
 KFY  CAJ  CAS  CAL  119.86  3.000
 KFY  H13  CAJ  CAV  121.11  3.000
 KFY  H13  CAJ  CAS  119.05  3.000
 KFY  CAV  CAJ  CAS  119.85  3.000
 KFY  H14  CAI  CAU  120.94  3.000
 KFY  H14  CAI  CAS  119.30  3.000
 KFY  CAU  CAI  CAS  119.76  3.000
 KFY  CAX  CAU  OAP  115.51  3.000
 KFY  OAP  CAU  CAI  124.43  3.000
 KFY  CAX  CAU  CAI  120.06  3.000
 KFY  CAB  OAP  CAU  118.44  3.000
 KFY  H17  CAB  H16  108.90  3.000
 KFY  H17  CAB  H15  108.72  3.000
 KFY  H16  CAB  H15  108.72  3.000
 KFY  H17  CAB  OAP  112.00  3.000
 KFY  H16  CAB  OAP  111.96  3.000
 KFY  H15  CAB  OAP  106.42  3.000
 KFY  CAV  CAX  OAR  120.11  3.000
 KFY  OAR  CAX  CAU  120.11  3.000
 KFY  CAV  CAX  CAU  119.77  3.000
 KFY  CAD  OAR  CAX  114.09  3.000
 KFY  H20  CAD  H19  108.65  3.000
 KFY  H20  CAD  H18  108.69  3.000
 KFY  H19  CAD  H18  108.68  3.000
 KFY  H20  CAD  OAR  107.24  3.000
 KFY  H19  CAD  OAR  111.76  3.000
 KFY  H18  CAD  OAR  111.74  3.000
 KFY  OAQ  CAV  CAX  115.72  3.000
 KFY  CAX  CAV  CAJ  119.96  3.000
 KFY  OAQ  CAV  CAJ  124.32  3.000
 KFY  CAC  OAQ  CAV  118.44  3.000
 KFY  H23  CAC  H22  108.81  3.000
 KFY  H23  CAC  H21  108.75  3.000
 KFY  H22  CAC  H21  108.84  3.000
 KFY  H23  CAC  OAQ  106.43  3.000
 KFY  H22  CAC  OAQ  111.84  3.000
 KFY  H21  CAC  OAQ  112.07  3.000
 KFY  H7   CAK  H6   107.07  3.000
 KFY  H7   CAK  N9   107.42  3.000
 KFY  H6   CAK  N9   107.95  3.000
 KFY  H7   CAK  CAG  110.86  3.000
 KFY  H6   CAK  CAG  111.48  3.000
 KFY  N9   CAK  CAG  111.85  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
 KFY  CONST_01  C8   N7   C5   C4      0.00   0.0  0
 KFY  CONST_02  N1   C6   C5   C4      0.00   0.0  0
 KFY  CONST_03  N7   C8   N9   C4      0.00   0.0  0
 KFY  CONST_04  N1   C2   N3   C4      0.00   0.0  0
 KFY  CONST_05  N9   C8   N7   C5      0.00   0.0  0
 KFY  CONST_06  C2   N1   C6   C5      0.00   0.0  0
 KFY  CONST_07  C8   N9   C4   C5      0.00   0.0  0
 KFY  CONST_08  C2   N3   C4   C5      0.00   0.0  0
 KFY  CONST_09  C8   N7   C5   C6    180.00   0.0  0
 KFY  CONST_10  N9   C4   C5   C6    180.00   0.0  0
 KFY  CONST_11  N3   C4   C5   C6      0.00   0.0  0
 KFY  CONST_12  N3   C2   N1   C6      0.00   0.0  0
 KFY  CONST_13  N3   C4   N9   C8    180.00   0.0  0
 KFY  CONST_14  N7   C5   C6   N1    180.00   0.0  0
 KFY  CONST_15  N7   C5   C4   N3    180.00   0.0  0
 KFY  CONST_16  N7   C5   C4   N9      0.00   0.0  0
 KFY  CONST_17  C2   N3   C4   N9    180.00   0.0  0
 KFY  CONST_18  CAX  CAV  CAJ  CAS     0.00   0.0  0
 KFY  CONST_19  CAX  CAU  CAI  CAS     0.00   0.0  0
 KFY  CONST_20  CAU  CAI  CAS  CAJ     0.00   0.0  0
 KFY  CONST_21  CAU  CAX  CAV  CAJ     0.00   0.0  0
 KFY  CONST_22  CAV  CAJ  CAS  CAI     0.00   0.0  0
 KFY  CONST_23  CAV  CAX  CAU  CAI     0.00   0.0  0
 KFY  CONST_24  N6   C6   C5   C4    180.00   0.0  0
 KFY  CONST_25  CAL  C8   N9   C4    180.00   0.0  0
 KFY  CONST_26  CAL  C8   N7   C5    180.00   0.0  0
 KFY  CONST_27  CAK  N9   C4   C5    180.00   0.0  0
 KFY  CONST_28  CAK  N9   C4   N3      0.00   0.0  0
 KFY  CONST_29  N7   C8   N9   CAK   180.00   0.0  0
 KFY  CONST_30  N6   C6   N1   C2    180.00   0.0  0
 KFY  CONST_31  N7   C5   C6   N6      0.00   0.0  0
 KFY  CONST_32  CAV  CAJ  CAS  CAL   180.00   0.0  0
 KFY  CONST_33  CAU  CAI  CAS  CAL   180.00   0.0  0
 KFY  CONST_34  OAQ  CAV  CAJ  CAS   180.00   0.0  0
 KFY  CONST_35  OAP  CAU  CAI  CAS   180.00   0.0  0
 KFY  CONST_36  OAR  CAX  CAV  CAJ   180.00   0.0  0
 KFY  CONST_37  OAR  CAX  CAU  CAI   180.00   0.0  0
 KFY  CONST_38  OAQ  CAV  CAX  CAU   180.00   0.0  0
 KFY  CONST_39  CAV  CAX  CAU  OAP   180.00   0.0  0
 KFY  CONST_40  H8   C2   N3   C4    180.00   0.0  0
 KFY  CONST_41  H14  CAI  CAS  CAJ   180.00   0.0  0
 KFY  CONST_42  H13  CAJ  CAS  CAI   180.00   0.0  0
 KFY  CONST_43  H9   N6   C6   C5      0.00   0.0  0
 KFY  CONST_44  H10  N6   C6   C5    180.00   0.0  0
 KFY  Var_01    CAJ  CAS  CAL  C8   -129.08  30.0  2
 KFY  Var_02    CAS  CAL  C8   N9     69.92  30.0  1
 KFY  Var_03    CAG  CAK  N9   C4    -90.05  30.0  2
 KFY  Var_04    CAX  CAU  OAP  CAB   178.67  30.0  1
 KFY  Var_05    CAV  CAX  OAR  CAD   -90.95  30.0  2
 KFY  Var_06    N9   CAK  CAG  CAF   114.92  30.0  3
 KFY  Var_07    H15  CAB  OAP  CAU  -179.38  30.0  3
 KFY  Var_08    H18  CAD  OAR  CAX   -61.22  30.0  3
 KFY  Var_09    H21  CAC  OAQ  CAV   -62.49  30.0  3
 KFY  Var_10    CAK  CAG  CAF  CAA   179.90   0.0  2
 KFY  Var_11    H1   CAA  CAF  CAG    -0.68  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
 KFY  plan-1  CAL  0.020
 KFY  plan-1  CAS  0.020
 KFY  plan-1  CAJ  0.020
 KFY  plan-1  CAI  0.020
 KFY  plan-1  CAU  0.020
 KFY  plan-1  OAP  0.020
 KFY  plan-1  CAX  0.020
 KFY  plan-1  OAR  0.020
 KFY  plan-1  CAV  0.020
 KFY  plan-1  OAQ  0.020
 KFY  plan-1  H13  0.020
 KFY  plan-1  H14  0.020
 KFY  plan-2  C4   0.020
 KFY  plan-2  C5   0.020
 KFY  plan-2  C6   0.020
 KFY  plan-2  C8   0.020
 KFY  plan-2  N1   0.020
 KFY  plan-2  N3   0.020
 KFY  plan-2  N9   0.020
 KFY  plan-2  C2   0.020
 KFY  plan-2  N6   0.020
 KFY  plan-2  N7   0.020
 KFY  plan-2  CAL  0.020
 KFY  plan-2  H8   0.020
 KFY  plan-2  CAK  0.020
 KFY  plan-3  C6   0.020
 KFY  plan-3  N6   0.020
 KFY  plan-3  H9   0.020
 KFY  plan-3  H10  0.020
 KFY  plan-4  CAA  0.020
 KFY  plan-4  CAF  0.020
 KFY  plan-4  CAG  0.020
 KFY  plan-4  H4   0.020
 KFY  plan-4  H5   0.020
 KFY  plan-4  CAK  0.020

