# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 08:53:36 2020
#   Inital geometry file: a 143 line input string
#   Ligand name: 6-{4-[4-(4-chlorophenyl)piperidin-4-yl]phenyl}-9H-purine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccc(cc1)C2(CCNCC2)c3ccc(cc3)c4ncnc5[nH]cnc45
#
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
 GVK  GVK  6-{4-[4-(4-chlorophenyl)piperidin-4-yl]phenyl}-9H-purine  ligand  48  28  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_GVK
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
 GVK  CL1   CL  CL    0  -0.135  -1.3631   0.3864  -6.5150
 GVK  C2    C   CR6   0  -0.063  -1.0104   0.8250  -4.8741
 GVK  C3    C   CR16  0  -0.188  -0.0994   0.0830  -4.1459
 GVK  C4    C   CR16  0  -0.352   0.1734   0.4409  -2.8302
 GVK  C5    C   CR6   0   0.220  -0.4496   1.5295  -2.2294
 GVK  C6    C   CR16  0  -0.302  -1.3563   2.2626  -2.9979
 GVK  C7    C   CR16  0  -0.197  -1.6449   1.9211  -4.3076
 GVK  C8    C   CT    0  -0.255  -0.1764   1.9568  -0.7878
 GVK  C9    C   CH2   0  -0.439  -1.5116   1.9365  -0.0125
 GVK  C10   C   CH2   0  -0.291  -1.3552   2.1618   1.4865
 GVK  N11   N   NH1   0  -0.593  -0.4323   1.1914   2.0450
 GVK  C14   C   CH2   0  -0.289   0.8750   1.2993   1.4246
 GVK  C15   C   CH2   0  -0.440   0.7625   0.9784  -0.0570
 GVK  C16   C   CR6   0   0.193   0.4725   3.3398  -0.8713
 GVK  C17   C   CR16  0  -0.274   1.7626   3.4558  -1.3920
 GVK  C18   C   CR16  0  -0.315   2.3883   4.6812  -1.5242
 GVK  C19   C   CR6   0   0.026   1.7375   5.8589  -1.1446
 GVK  C20   C   CR16  0  -0.255   0.4399   5.7526  -0.6448
 GVK  C21   C   CR16  0  -0.319  -0.1771   4.5186  -0.5131
 GVK  C22   C   CR6   0   0.227   2.3741   7.1799  -1.2669
 GVK  N23   N   N     0  -0.449   1.6556   8.2453  -0.9043
 GVK  C24   C   CR16  0   0.034   2.1694   9.4652  -0.9911
 GVK  N25   N   N     0  -0.412   3.3780   9.8013  -1.4157
 GVK  C26   C   CR56  0   0.483   4.0909   8.7494  -1.7735
 GVK  N27   N   NR15  0  -0.647   5.3612   8.7127  -2.2519
 GVK  C29   C   CR15  0   0.137   5.6583   7.4066  -2.4746
 GVK  N30   N   N     0  -0.461   4.6853   6.5945  -2.1801
 GVK  C31   C   CR56  0   0.062   3.6734   7.4082  -1.7328
 GVK  H3    H   HCR6  0   0.277   0.3985  -0.7686  -4.5896
 GVK  H7    H   HCR6  0   0.278  -2.3530   2.5051  -4.8797
 GVK  H4    H   HCR6  0   0.265   0.8919  -0.1567  -2.2867
 GVK  H6    H   HCR6  0   0.261  -1.8522   3.1288  -2.5773
 GVK  H9C1  H   HCH2  0   0.247  -1.9587   0.9508  -0.1681
 GVK  H9C2  H   HCH2  0   0.243  -2.2227   2.6570  -0.4205
 GVK  H151  H   HCH2  0   0.245   1.7576   0.9651  -0.5042
 GVK  H152  H   HCH2  0   0.238   0.3610  -0.0347  -0.1520
 GVK  H101  H   HCH2  0   0.197  -1.0385   3.1965   1.6807
 GVK  H102  H   HCH2  0   0.236  -2.3311   2.0388   1.9612
 GVK  H11   H   HNH1  0   0.352  -0.3470   1.3474   3.0409
 GVK  H141  H   HCH2  0   0.236   1.5502   0.5813   1.8940
 GVK  H142  H   HCH2  0   0.194   1.3292   2.2948   1.5565
 GVK  H17   H   HCR6  0   0.254   2.2983   2.5728  -1.7170
 GVK  H21   H   HCR6  0   0.255  -1.1861   4.4960  -0.1251
 GVK  H18   H   HCR6  0   0.269   3.3895   4.7179  -1.9291
 GVK  H20   H   HCR6  0   0.255  -0.0941   6.6466  -0.3541
 GVK  H24   H   HCR6  0   0.259   1.5244  10.2786  -0.6788
 GVK  H27   H   HNR5  0   0.432   5.9697   9.5009  -2.4150
 GVK  H29   H   HCR5  0   0.300   6.6207   7.1075  -2.8607

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
 GVK  CL1  C2    single    1.735  0.020  1.735
 GVK  C2   C3    aromatic  1.382  0.020  1.382
 GVK  C3   C4    aromatic  1.390  0.020  1.390
 GVK  C4   C5    aromatic  1.391  0.020  1.391
 GVK  C5   C6    aromatic  1.396  0.020  1.396
 GVK  C2   C7    aromatic  1.387  0.020  1.387
 GVK  C6   C7    aromatic  1.384  0.020  1.384
 GVK  C5   C8    single    1.528  0.020  1.528
 GVK  C8   C9    single    1.544  0.020  1.544
 GVK  C9   C10   single    1.524  0.020  1.524
 GVK  C10  N11   single    1.451  0.020  1.451
 GVK  N11  C14   single    1.451  0.020  1.451
 GVK  C8   C15   single    1.540  0.020  1.540
 GVK  C14  C15   single    1.520  0.020  1.520
 GVK  C8   C16   single    1.530  0.020  1.530
 GVK  C16  C17   aromatic  1.396  0.020  1.396
 GVK  C17  C18   aromatic  1.382  0.020  1.382
 GVK  C18  C19   aromatic  1.398  0.020  1.398
 GVK  C19  C20   aromatic  1.395  0.020  1.395
 GVK  C16  C21   aromatic  1.393  0.020  1.393
 GVK  C20  C21   aromatic  1.386  0.020  1.386
 GVK  C19  C22   single    1.471  0.020  1.471
 GVK  C22  N23   aromatic  1.335  0.020  1.335
 GVK  N23  C24   aromatic  1.326  0.020  1.326
 GVK  C24  N25   aromatic  1.324  0.020  1.324
 GVK  N25  C26   aromatic  1.320  0.020  1.320
 GVK  C26  N27   single    1.358  0.020  1.358
 GVK  N27  C29   single    1.358  0.020  1.358
 GVK  C29  N30   double    1.301  0.020  1.301
 GVK  C22  C31   aromatic  1.399  0.020  1.399
 GVK  C26  C31   aromatic  1.405  0.020  1.405
 GVK  N30  C31   single    1.373  0.020  1.373
 GVK  C3   H3    single    0.930  0.020  1.080
 GVK  C7   H7    single    0.930  0.020  1.080
 GVK  C4   H4    single    0.930  0.020  1.080
 GVK  C6   H6    single    0.930  0.020  1.080
 GVK  C9   H9C1  single    0.970  0.020  1.090
 GVK  C9   H9C2  single    0.970  0.020  1.090
 GVK  C15  H151  single    0.970  0.020  1.090
 GVK  C15  H152  single    0.970  0.020  1.090
 GVK  C10  H101  single    0.970  0.020  1.090
 GVK  C10  H102  single    0.970  0.020  1.090
 GVK  N11  H11   single    0.890  0.020  1.040
 GVK  C14  H141  single    0.970  0.020  1.090
 GVK  C14  H142  single    0.970  0.020  1.090
 GVK  C17  H17   single    0.930  0.020  1.080
 GVK  C21  H21   single    0.930  0.020  1.080
 GVK  C18  H18   single    0.930  0.020  1.080
 GVK  C20  H20   single    0.930  0.020  1.080
 GVK  C24  H24   single    0.930  0.020  1.080
 GVK  N27  H27   single    0.860  0.020  1.020
 GVK  C29  H29   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
 GVK  C7    C2   C3    120.69  3.000
 GVK  C7    C2   CL1   119.54  3.000
 GVK  C3    C2   CL1   119.77  3.000
 GVK  H3    C3   C4    120.03  3.000
 GVK  H3    C3   C2    120.66  3.000
 GVK  C4    C3   C2    119.31  3.000
 GVK  H4    C4   C5    120.87  3.000
 GVK  H4    C4   C3    117.63  3.000
 GVK  C5    C4   C3    121.49  3.000
 GVK  C8    C5   C6    119.24  3.000
 GVK  C8    C5   C4    123.11  3.000
 GVK  C6    C5   C4    117.65  3.000
 GVK  H6    C6   C7    117.99  3.000
 GVK  H6    C6   C5    120.23  3.000
 GVK  C7    C6   C5    121.78  3.000
 GVK  H7    C7   C6    120.26  3.000
 GVK  H7    C7   C2    120.66  3.000
 GVK  C6    C7   C2    119.08  3.000
 GVK  C16   C8   C15   109.97  3.000
 GVK  C16   C8   C9    113.95  3.000
 GVK  C15   C8   C9    106.29  3.000
 GVK  C16   C8   C5    106.09  3.000
 GVK  C15   C8   C5    112.27  3.000
 GVK  C9    C8   C5    108.38  3.000
 GVK  H9C2  C9   H9C1  105.99  3.000
 GVK  H9C2  C9   C10   109.69  3.000
 GVK  H9C1  C9   C10   108.37  3.000
 GVK  H9C2  C9   C8    111.53  3.000
 GVK  H9C1  C9   C8    107.09  3.000
 GVK  C10   C9   C8    113.78  3.000
 GVK  H102  C10  H101  106.65  3.000
 GVK  H102  C10  N11   109.01  3.000
 GVK  H101  C10  N11   112.23  3.000
 GVK  H102  C10  C9    108.61  3.000
 GVK  H101  C10  C9    110.02  3.000
 GVK  N11   C10  C9    110.18  3.000
 GVK  H11   N11  C14   109.48  3.000
 GVK  H11   N11  C10   109.23  3.000
 GVK  C14   N11  C10   111.02  3.000
 GVK  H142  C14  H141  106.72  3.000
 GVK  H142  C14  C15   109.75  3.000
 GVK  H141  C14  C15   109.02  3.000
 GVK  H142  C14  N11   112.79  3.000
 GVK  H141  C14  N11   108.93  3.000
 GVK  C15   C14  N11   109.53  3.000
 GVK  H152  C15  H151  106.73  3.000
 GVK  H152  C15  C14   107.90  3.000
 GVK  H151  C15  C14   109.55  3.000
 GVK  H152  C15  C8    108.87  3.000
 GVK  H151  C15  C8    111.66  3.000
 GVK  C14   C15  C8    111.92  3.000
 GVK  C21   C16  C17   117.16  3.000
 GVK  C21   C16  C8    123.59  3.000
 GVK  C17   C16  C8    119.17  3.000
 GVK  H17   C17  C18   118.06  3.000
 GVK  H17   C17  C16   120.09  3.000
 GVK  C18   C17  C16   121.85  3.000
 GVK  H18   C18  C19   120.29  3.000
 GVK  H18   C18  C17   119.04  3.000
 GVK  C19   C18  C17   120.67  3.000
 GVK  C22   C19  C20   120.05  3.000
 GVK  C22   C19  C18   122.16  3.000
 GVK  C20   C19  C18   117.79  3.000
 GVK  H20   C20  C21   119.39  3.000
 GVK  H20   C20  C19   119.53  3.000
 GVK  C21   C20  C19   121.07  3.000
 GVK  H21   C21  C20   117.92  3.000
 GVK  H21   C21  C16   120.65  3.000
 GVK  C20   C21  C16   121.44  3.000
 GVK  C31   C22  N23   117.38  3.000
 GVK  C31   C22  C19   125.17  3.000
 GVK  N23   C22  C19   117.45  3.000
 GVK  C24   N23  C22   120.51  3.000
 GVK  H24   C24  N25   116.42  3.000
 GVK  H24   C24  N23   116.15  3.000
 GVK  N25   C24  N23   127.43  3.000
 GVK  C26   N25  C24   112.18  3.000
 GVK  C31   C26  N27   105.21  3.000
 GVK  C31   C26  N25   126.32  3.000
 GVK  N27   C26  N25   128.47  3.000
 GVK  H27   N27  C29   126.36  3.000
 GVK  H27   N27  C26   126.87  3.000
 GVK  C29   N27  C26   106.76  3.000
 GVK  H29   C29  N30   125.09  3.000
 GVK  H29   C29  N27   121.35  3.000
 GVK  N30   C29  N27   113.56  3.000
 GVK  C31   N30  C29   104.77  3.000
 GVK  N30   C31  C26   109.70  3.000
 GVK  N30   C31  C22   134.11  3.000
 GVK  C26   C31  C22   116.19  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
 GVK  CONST_01  C5   C4   C3   C2      0.00   0.0  0
 GVK  CONST_02  C5   C6   C7   C2      0.00   0.0  0
 GVK  CONST_03  C6   C7   C2   C3      0.00   0.0  0
 GVK  CONST_04  C6   C5   C4   C3      0.00   0.0  0
 GVK  CONST_05  C7   C2   C3   C4      0.00   0.0  0
 GVK  CONST_06  C7   C6   C5   C4      0.00   0.0  0
 GVK  CONST_07  C19  C18  C17  C16     0.00   0.0  0
 GVK  CONST_08  C19  C20  C21  C16     0.00   0.0  0
 GVK  CONST_09  C20  C21  C16  C17     0.00   0.0  0
 GVK  CONST_10  C20  C19  C18  C17     0.00   0.0  0
 GVK  CONST_11  C22  C19  C18  C17   180.00   0.0  0
 GVK  CONST_12  C21  C16  C17  C18     0.00   0.0  0
 GVK  CONST_13  C21  C20  C19  C18     0.00   0.0  0
 GVK  CONST_14  N23  C22  C19  C18   180.00   0.0  0
 GVK  CONST_15  C31  C22  C19  C18     0.00   0.0  0
 GVK  CONST_16  C24  N23  C22  C19   180.00   0.0  0
 GVK  CONST_17  C26  C31  C22  C19   180.00   0.0  0
 GVK  CONST_18  N23  C22  C19  C20     0.00   0.0  0
 GVK  CONST_19  C31  C22  C19  C20   180.00   0.0  0
 GVK  CONST_20  C22  C19  C20  C21   180.00   0.0  0
 GVK  CONST_21  N25  C24  N23  C22     0.00   0.0  0
 GVK  CONST_22  N25  C26  C31  C22     0.00   0.0  0
 GVK  CONST_23  C26  C31  C22  N23     0.00   0.0  0
 GVK  CONST_24  C26  N25  C24  N23     0.00   0.0  0
 GVK  CONST_25  C31  C22  N23  C24     0.00   0.0  0
 GVK  CONST_26  C31  C26  N25  C24     0.00   0.0  0
 GVK  CONST_27  C8   C5   C4   C3    180.00   0.0  0
 GVK  CONST_28  C8   C5   C6   C7    180.00   0.0  0
 GVK  CONST_29  C18  C17  C16  C8    180.00   0.0  0
 GVK  CONST_30  C20  C21  C16  C8    180.00   0.0  0
 GVK  CONST_31  N30  C31  C22  C19     0.00   0.0  0
 GVK  CONST_32  N30  C29  N27  C26     0.00   0.0  0
 GVK  CONST_33  C29  N30  C31  C26     0.00   0.0  0
 GVK  CONST_34  N30  C31  C26  N27     0.00   0.0  0
 GVK  CONST_35  C31  N30  C29  N27     0.00   0.0  0
 GVK  CONST_36  C31  C26  N27  C29     0.00   0.0  0
 GVK  CONST_37  C4   C3   C2   CL1   180.00   0.0  0
 GVK  CONST_38  C6   C7   C2   CL1   180.00   0.0  0
 GVK  CONST_39  H4   C4   C3   C2    180.00   0.0  0
 GVK  CONST_40  H6   C6   C7   C2    180.00   0.0  0
 GVK  CONST_41  H7   C7   C2   C3    180.00   0.0  0
 GVK  CONST_42  H3   C3   C4   C5    180.00   0.0  0
 GVK  CONST_43  H17  C17  C16  C8      0.00   0.0  0
 GVK  CONST_44  H21  C21  C16  C8      0.00   0.0  0
 GVK  CONST_45  H18  C18  C17  C16   180.00   0.0  0
 GVK  CONST_46  H20  C20  C21  C16   180.00   0.0  0
 GVK  CONST_47  H24  C24  N23  C22   180.00   0.0  0
 GVK  CONST_48  H29  C29  N27  C26   180.00   0.0  0
 GVK  CONST_49  H27  N27  C29  N30   180.00   0.0  0
 GVK  Var_01    C9   C8   C5   C4   -122.04  30.0  2
 GVK  Var_02    C10  C9   C8   C5    172.23  30.0  1
 GVK  Var_03    C14  C15  C8   C5   -172.03  30.0  1
 GVK  Var_04    C17  C16  C8   C5    -69.16  30.0  2
 GVK  Var_05    N11  C10  C9   C8    -55.45  30.0  1
 GVK  Var_06    N11  C14  C15  C8     61.00  30.0  1
 GVK  Var_07    C14  N11  C10  C9     59.79  30.0  1
 GVK  Var_08    C15  C14  N11  C10   -62.89  30.0  1

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
 GVK  plan-1  CL1  0.020
 GVK  plan-1  C2   0.020
 GVK  plan-1  C3   0.020
 GVK  plan-1  C4   0.020
 GVK  plan-1  C5   0.020
 GVK  plan-1  C6   0.020
 GVK  plan-1  C7   0.020
 GVK  plan-1  C8   0.020
 GVK  plan-1  H3   0.020
 GVK  plan-1  H7   0.020
 GVK  plan-1  H4   0.020
 GVK  plan-1  H6   0.020
 GVK  plan-2  C8   0.020
 GVK  plan-2  C16  0.020
 GVK  plan-2  C17  0.020
 GVK  plan-2  C18  0.020
 GVK  plan-2  C19  0.020
 GVK  plan-2  C20  0.020
 GVK  plan-2  C21  0.020
 GVK  plan-2  C22  0.020
 GVK  plan-2  H17  0.020
 GVK  plan-2  H21  0.020
 GVK  plan-2  H18  0.020
 GVK  plan-2  H20  0.020
 GVK  plan-3  C19  0.020
 GVK  plan-3  C22  0.020
 GVK  plan-3  N23  0.020
 GVK  plan-3  C24  0.020
 GVK  plan-3  N25  0.020
 GVK  plan-3  C26  0.020
 GVK  plan-3  N27  0.020
 GVK  plan-3  C29  0.020
 GVK  plan-3  N30  0.020
 GVK  plan-3  C31  0.020
 GVK  plan-3  H24  0.020
 GVK  plan-3  H27  0.020
 GVK  plan-3  H29  0.020

