# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 00:48:32 2020
#   Inital geometry file: a 111 line input string
#   Ligand name: N-[4-(5-furan-2-yl-3-methyl-1H-pyrazol-4-yl)butyl]-N-methyl-7H-purin-6-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(CCCCc1c(C)n[nH]c1c2occc2)c3ncnc4nc[nH]c34
#
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
 Z64  Z64  N-[4-(5-furan-2-yl-3-methyl-1H-pyrazol-4-yl)butyl]-N-methyl-7H-purin-6-amine  ligand  47  26  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_Z64
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
 Z64  C1    C  CR6   0   0.554  -3.4855  -0.1846  -0.0441
 Z64  C3    C  CR16  0   0.024  -4.0607  -2.4173   0.1187
 Z64  C5    C  CR56  0   0.267  -5.5935  -1.1010  -0.7811
 Z64  C6    C  CR56  0   0.154  -4.7578   0.0086  -0.6257
 Z64  N2    N  N     0  -0.489  -3.1835  -1.4364   0.3123
 Z64  C8    C  CR15  0   0.113  -6.6693   0.5574  -1.5303
 Z64  C11   C  CH3   0  -0.571  -2.7854   2.1314  -0.3084
 Z64  C12   C  CH2   0  -0.309  -1.2805   0.4564   0.7439
 Z64  C13   C  CH2   0  -0.432  -0.2611   0.0342  -0.3067
 Z64  C14   C  CH2   0  -0.419   1.0979  -0.2646   0.3106
 Z64  C15   C  CH2   0  -0.530   2.1304  -0.7013  -0.7304
 Z64  N10   N  NT    0  -0.475  -2.5801   0.7849   0.1800
 Z64  N4    N  N     0  -0.446  -5.2613  -2.3451  -0.4123
 Z64  N9    N  N     0  -0.460  -6.7768  -0.7339  -1.3475
 Z64  N7    N  NR15  0  -0.651  -5.4914   1.0606  -1.1215
 Z64  C16   C  CR5   0  -0.141   3.4478  -1.0597  -0.1269
 Z64  C20   C  CR5   0   0.214   3.8396  -2.3452   0.3074
 Z64  C21   C  CH3   0  -0.748   3.0404  -3.5997   0.2235
 Z64  C17   C  CR5   0   0.335   4.5363  -0.2573   0.1729
 Z64  N18   N  NR15  0  -0.532   5.4607  -1.0694   0.7304
 Z64  N19   N  N     0  -0.279   5.0571  -2.3303   0.8203
 Z64  C22   C  CR5   0   0.341   4.7914   1.1486  -0.0207
 Z64  O23   O  O     0  -0.412   3.7394   1.9417  -0.3114
 Z64  C24   C  CR15  0  -0.007   4.1990   3.2033  -0.4417
 Z64  C25   C  CR15  0  -0.332   5.5362   3.2376  -0.2360
 Z64  C26   C  CR15  0  -0.371   5.9287   1.8951   0.0359
 Z64  H3    H  HCR6  0   0.246  -3.7314  -3.4001   0.4414
 Z64  H8    H  HCR5  0   0.294  -7.4279   1.1925  -1.9619
 Z64  H11   H  HCH3  0   0.280  -1.9000   2.7231  -0.0923
 Z64  H11A  H  HCH3  0   0.251  -2.9333   2.1644  -1.3900
 Z64  H11B  H  HCH3  0   0.252  -3.6231   2.6229   0.1911
 Z64  H12   H  HCH2  0   0.255  -1.4046  -0.3341   1.4825
 Z64  H12A  H  HCH2  0   0.248  -0.9263   1.3402   1.2778
 Z64  H13   H  HCH2  0   0.228  -0.6328  -0.8523  -0.8279
 Z64  H13A  H  HCH2  0   0.225  -0.1581   0.8228  -1.0595
 Z64  H14   H  HCH2  0   0.224   1.4687   0.6204   0.8351
 Z64  H14A  H  HCH2  0   0.223   0.9929  -1.0486   1.0675
 Z64  H15   H  HCH2  0   0.235   1.7428  -1.5710  -1.2685
 Z64  H15A  H  HCH2  0   0.239   2.2475   0.0857  -1.4784
 Z64  HN7   H  HNR5  0   0.432  -5.2324   2.0314  -1.1821
 Z64  H21   H  HCH3  0   0.246   2.8104  -3.8588  -0.8115
 Z64  H21A  H  HCH3  0   0.251   3.5809  -4.4351   0.6654
 Z64  H21B  H  HCH3  0   0.244   2.0880  -3.4995   0.7470
 Z64  HN18  H  HNR5  0   0.414   6.3648  -0.8106   1.0912
 Z64  H24   H  HCR5  0   0.281   3.4693   3.9595  -0.6807
 Z64  H25   H  HCR5  0   0.270   6.1706   4.1077  -0.2761
 Z64  H26   H  HCR5  0   0.266   6.9270   1.5391   0.2349

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
 Z64  C1   C6    aromatic  1.412  0.020  1.412
 Z64  C1   N2    aromatic  1.336  0.020  1.336
 Z64  C1   N10   single    1.345  0.020  1.345
 Z64  C3   N2    aromatic  1.330  0.020  1.330
 Z64  C3   N4    aromatic  1.315  0.020  1.315
 Z64  C5   C6    aromatic  1.398  0.020  1.398
 Z64  C5   N4    aromatic  1.339  0.020  1.339
 Z64  C5   N9    aromatic  1.362  0.020  1.362
 Z64  C6   N7    aromatic  1.375  0.020  1.375
 Z64  C8   N9    aromatic  1.309  0.020  1.309
 Z64  C8   N7    aromatic  1.345  0.020  1.345
 Z64  C11  N10   single    1.447  0.020  1.447
 Z64  C12  C13   single    1.524  0.020  1.524
 Z64  C12  N10   single    1.454  0.020  1.454
 Z64  C13  C14   single    1.522  0.020  1.522
 Z64  C14  C15   single    1.530  0.020  1.530
 Z64  C15  C16   single    1.493  0.020  1.493
 Z64  C16  C20   aromatic  1.412  0.020  1.412
 Z64  C16  C17   aromatic  1.385  0.020  1.385
 Z64  C20  C21   single    1.490  0.020  1.490
 Z64  C20  N19   aromatic  1.321  0.020  1.321
 Z64  C17  N18   aromatic  1.351  0.020  1.351
 Z64  C17  C22   single    1.442  0.020  1.442
 Z64  N18  N19   aromatic  1.327  0.020  1.327
 Z64  C22  O23   aromatic  1.349  0.020  1.349
 Z64  C22  C26   aromatic  1.362  0.020  1.362
 Z64  O23  C24   aromatic  1.349  0.020  1.349
 Z64  C24  C25   aromatic  1.353  0.020  1.353
 Z64  C25  C26   aromatic  1.425  0.020  1.425
 Z64  C3   H3    single    0.930  0.020  1.080
 Z64  C8   H8    single    0.930  0.020  1.080
 Z64  C11  H11   single    0.970  0.020  1.090
 Z64  C11  H11A  single    0.970  0.020  1.090
 Z64  C11  H11B  single    0.970  0.020  1.090
 Z64  C12  H12   single    0.970  0.020  1.090
 Z64  C12  H12A  single    0.970  0.020  1.090
 Z64  C13  H13   single    0.970  0.020  1.090
 Z64  C13  H13A  single    0.970  0.020  1.090
 Z64  C14  H14   single    0.970  0.020  1.090
 Z64  C14  H14A  single    0.970  0.020  1.090
 Z64  C15  H15   single    0.970  0.020  1.090
 Z64  C15  H15A  single    0.970  0.020  1.090
 Z64  N7   HN7   single    0.860  0.020  1.020
 Z64  C21  H21   single    0.970  0.020  1.090
 Z64  C21  H21A  single    0.970  0.020  1.090
 Z64  C21  H21B  single    0.970  0.020  1.090
 Z64  N18  HN18  single    0.860  0.020  1.020
 Z64  C24  H24   single    0.930  0.020  1.080
 Z64  C25  H25   single    0.930  0.020  1.080
 Z64  C26  H26   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
 Z64  N10   C1   N2    118.59  3.000
 Z64  N10   C1   C6    125.19  3.000
 Z64  N2    C1   C6    116.21  3.000
 Z64  H3    C3   N4    116.54  3.000
 Z64  H3    C3   N2    115.10  3.000
 Z64  N4    C3   N2    128.35  3.000
 Z64  N9    C5   N4    125.47  3.000
 Z64  N9    C5   C6    110.58  3.000
 Z64  N4    C5   C6    123.95  3.000
 Z64  N7    C6   C5    104.38  3.000
 Z64  N7    C6   C1    137.21  3.000
 Z64  C5    C6   C1    118.41  3.000
 Z64  C3    N2   C1    120.20  3.000
 Z64  H8    C8   N7    121.13  3.000
 Z64  H8    C8   N9    125.37  3.000
 Z64  N7    C8   N9    113.50  3.000
 Z64  H11B  C11  H11A  109.60  3.000
 Z64  H11B  C11  H11   106.79  3.000
 Z64  H11A  C11  H11   106.91  3.000
 Z64  H11B  C11  N10   111.91  3.000
 Z64  H11A  C11  N10   112.43  3.000
 Z64  H11   C11  N10   108.90  3.000
 Z64  H12A  C12  H12   107.04  3.000
 Z64  H12A  C12  N10   107.26  3.000
 Z64  H12   C12  N10   108.97  3.000
 Z64  H12A  C12  C13   110.15  3.000
 Z64  H12   C12  C13   110.05  3.000
 Z64  N10   C12  C13   113.15  3.000
 Z64  H13A  C13  H13   106.75  3.000
 Z64  H13A  C13  C14   109.65  3.000
 Z64  H13   C13  C14   109.73  3.000
 Z64  H13A  C13  C12   109.72  3.000
 Z64  H13   C13  C12   109.02  3.000
 Z64  C14   C13  C12   111.84  3.000
 Z64  H14A  C14  H14   106.30  3.000
 Z64  H14A  C14  C15   109.32  3.000
 Z64  H14   C14  C15   109.18  3.000
 Z64  H14A  C14  C13   109.59  3.000
 Z64  H14   C14  C13   109.77  3.000
 Z64  C15   C14  C13   112.49  3.000
 Z64  H15A  C15  H15   105.91  3.000
 Z64  H15A  C15  C16   110.81  3.000
 Z64  H15   C15  C16   108.71  3.000
 Z64  H15A  C15  C14   109.44  3.000
 Z64  H15   C15  C14   108.82  3.000
 Z64  C16   C15  C14   112.89  3.000
 Z64  C12   N10  C11   117.90  3.000
 Z64  C12   N10  C1    120.22  3.000
 Z64  C11   N10  C1    121.26  3.000
 Z64  C5    N4   C3    112.87  3.000
 Z64  C8    N9   C5    104.64  3.000
 Z64  HN7   N7   C8    124.62  3.000
 Z64  HN7   N7   C6    128.49  3.000
 Z64  C8    N7   C6    106.90  3.000
 Z64  C17   C16  C20   104.05  3.000
 Z64  C17   C16  C15   129.94  3.000
 Z64  C20   C16  C15   125.99  3.000
 Z64  N19   C20  C21   121.71  3.000
 Z64  N19   C20  C16   111.39  3.000
 Z64  C21   C20  C16   126.89  3.000
 Z64  H21B  C21  H21A  108.00  3.000
 Z64  H21B  C21  H21   107.02  3.000
 Z64  H21A  C21  H21   107.90  3.000
 Z64  H21B  C21  C20   111.33  3.000
 Z64  H21A  C21  C20   110.91  3.000
 Z64  H21   C21  C20   111.49  3.000
 Z64  C22   C17  N18   121.37  3.000
 Z64  C22   C17  C16   132.44  3.000
 Z64  N18   C17  C16   106.19  3.000
 Z64  HN18  N18  N19   119.53  3.000
 Z64  HN18  N18  C17   127.41  3.000
 Z64  N19   N18  C17   113.02  3.000
 Z64  N18   N19  C20   105.35  3.000
 Z64  C26   C22  O23   109.75  3.000
 Z64  C26   C22  C17   132.59  3.000
 Z64  O23   C22  C17   117.66  3.000
 Z64  C24   O23  C22   107.76  3.000
 Z64  H24   C24  C25   133.23  3.000
 Z64  H24   C24  O23   116.55  3.000
 Z64  C25   C24  O23   110.22  3.000
 Z64  H25   C25  C26   127.28  3.000
 Z64  H25   C25  C24   126.62  3.000
 Z64  C26   C25  C24   106.10  3.000
 Z64  H26   C26  C25   126.96  3.000
 Z64  H26   C26  C22   126.86  3.000
 Z64  C25   C26  C22   106.17  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
 Z64  CONST_01  N4    C5   C6   C1      0.00   0.0  0
 Z64  CONST_02  N9    C5   C6   C1    180.00   0.0  0
 Z64  CONST_03  C8    N7   C6   C1    180.00   0.0  0
 Z64  CONST_04  N4    C3   N2   C1      0.00   0.0  0
 Z64  CONST_05  C6    C1   N2   C3      0.00   0.0  0
 Z64  CONST_06  C6    C5   N4   C3      0.00   0.0  0
 Z64  CONST_07  N9    C5   N4   C3    180.00   0.0  0
 Z64  CONST_08  N2    C1   C6   C5      0.00   0.0  0
 Z64  CONST_09  C8    N7   C6   C5      0.00   0.0  0
 Z64  CONST_10  N2    C3   N4   C5      0.00   0.0  0
 Z64  CONST_11  N7    C8   N9   C5      0.00   0.0  0
 Z64  CONST_12  C8    N9   C5   C6      0.00   0.0  0
 Z64  CONST_13  N9    C8   N7   C6      0.00   0.0  0
 Z64  CONST_14  N7    C6   C1   N2    180.00   0.0  0
 Z64  CONST_15  N4    C5   N9   C8    180.00   0.0  0
 Z64  CONST_16  N7    C6   C5   N4    180.00   0.0  0
 Z64  CONST_17  N7    C6   C5   N9      0.00   0.0  0
 Z64  CONST_18  N18   N19  C20  C16     0.00   0.0  0
 Z64  CONST_19  N19   N18  C17  C16     0.00   0.0  0
 Z64  CONST_20  O23   C22  C17  C16     0.00   0.0  0
 Z64  CONST_21  C26   C22  C17  C16   180.00   0.0  0
 Z64  CONST_22  N18   C17  C16  C20     0.00   0.0  0
 Z64  CONST_23  C22   C17  C16  C20   180.00   0.0  0
 Z64  CONST_24  C17   N18  N19  C20     0.00   0.0  0
 Z64  CONST_25  N19   C20  C16  C17     0.00   0.0  0
 Z64  CONST_26  C24   O23  C22  C17   180.00   0.0  0
 Z64  CONST_27  C25   C26  C22  C17   180.00   0.0  0
 Z64  CONST_28  O23   C22  C17  N18   180.00   0.0  0
 Z64  CONST_29  C26   C22  C17  N18     0.00   0.0  0
 Z64  CONST_30  C22   C17  N18  N19   180.00   0.0  0
 Z64  CONST_31  C25   C24  O23  C22     0.00   0.0  0
 Z64  CONST_32  C24   C25  C26  C22     0.00   0.0  0
 Z64  CONST_33  C25   C26  C22  O23     0.00   0.0  0
 Z64  CONST_34  C26   C25  C24  O23     0.00   0.0  0
 Z64  CONST_35  C26   C22  O23  C24     0.00   0.0  0
 Z64  CONST_36  N10   C1   N2   C3    180.00   0.0  0
 Z64  CONST_37  N10   C1   C6   C5    180.00   0.0  0
 Z64  CONST_38  N19   C20  C16  C15   180.00   0.0  0
 Z64  CONST_39  N18   C17  C16  C15   180.00   0.0  0
 Z64  CONST_40  C22   C17  C16  C15     0.00   0.0  0
 Z64  CONST_41  N7    C6   C1   N10     0.00   0.0  0
 Z64  CONST_42  C17   C16  C20  C21   180.00   0.0  0
 Z64  CONST_43  N18   N19  C20  C21   180.00   0.0  0
 Z64  CONST_44  HN7   N7   C6   C1      0.00   0.0  0
 Z64  CONST_45  H3    C3   N2   C1    180.00   0.0  0
 Z64  CONST_46  H8    C8   N9   C5    180.00   0.0  0
 Z64  CONST_47  HN18  N18  C17  C16   180.00   0.0  0
 Z64  CONST_48  H26   C26  C22  C17     0.00   0.0  0
 Z64  CONST_49  H24   C24  O23  C22   180.00   0.0  0
 Z64  CONST_50  H25   C25  C26  C22   180.00   0.0  0
 Z64  CONST_51  C11   N10  C1   C6      0.00   0.0  0
 Z64  CONST_52  C12   N10  C1   C6    180.00   0.0  0
 Z64  CONST_53  C11   N10  C1   N2    180.00   0.0  0
 Z64  CONST_54  C12   N10  C1   N2      0.00   0.0  0
 Z64  Var_01    C20   C16  C15  C14    90.70  30.0  2
 Z64  Var_02    H21   C21  C20  C16    61.61  30.0  2
 Z64  Var_03    C13   C12  N10  C1     85.52  30.0  2
 Z64  Var_04    C16   C15  C14  C13  -177.24  30.0  3
 Z64  Var_05    H11   C11  N10  C1   -175.13  30.0  3
 Z64  Var_06    C15   C14  C13  C12   179.53  30.0  3
 Z64  Var_07    N10   C12  C13  C14   178.39  30.0  2

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
 Z64  plan-1  C15   0.020
 Z64  plan-1  C16   0.020
 Z64  plan-1  C20   0.020
 Z64  plan-1  C21   0.020
 Z64  plan-1  C17   0.020
 Z64  plan-1  N18   0.020
 Z64  plan-1  N19   0.020
 Z64  plan-1  C22   0.020
 Z64  plan-1  HN18  0.020
 Z64  plan-2  C17   0.020
 Z64  plan-2  C22   0.020
 Z64  plan-2  O23   0.020
 Z64  plan-2  C24   0.020
 Z64  plan-2  C25   0.020
 Z64  plan-2  C26   0.020
 Z64  plan-2  H24   0.020
 Z64  plan-2  H25   0.020
 Z64  plan-2  H26   0.020
 Z64  plan-3  C1    0.020
 Z64  plan-3  C3    0.020
 Z64  plan-3  C5    0.020
 Z64  plan-3  C6    0.020
 Z64  plan-3  N2    0.020
 Z64  plan-3  C8    0.020
 Z64  plan-3  N10   0.020
 Z64  plan-3  N4    0.020
 Z64  plan-3  N9    0.020
 Z64  plan-3  N7    0.020
 Z64  plan-3  H3    0.020
 Z64  plan-3  H8    0.020
 Z64  plan-3  HN7   0.020
 Z64  plan-4  C1    0.020
 Z64  plan-4  C11   0.020
 Z64  plan-4  C12   0.020
 Z64  plan-4  N10   0.020

