# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 08:51:59 2022
#   Inital geometry file: a 129 line input string
#   Ligand name: 5,6-diphenyl-N-(2-piperazin-1-ylethyl)furo[2,3-d]pyrimidin-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C1CN(CCN1)CCNc2ncnc3oc(c4ccccc4)c(c5ccccc5)c23
#
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
 979  979  5,6-diphenyl-N-(2-piperazin-1-ylethyl)furo[2,3-d]pyrimidin-4-amine  ligand  55  30  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_979
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
 979  C1    C  CR16  0   0.058   2.4627  -6.1174   1.6771
 979  N2    N  N     0  -0.445   2.1300  -5.5904   0.5088
 979  C3    C  CR56  0   0.485   1.4674  -4.4579   0.6527
 979  C4    C  CR56  0  -0.103   1.1179  -3.8326   1.8334
 979  C5    C  CR6   0   0.474   1.5631  -4.4771   3.0100
 979  N6    N  N     0  -0.476   2.2265  -5.6314   2.8893
 979  O8    O  O     0  -0.451   1.0348  -3.7432  -0.3914
 979  C9    C  CR5   0   0.370   0.3894  -2.6408   0.1022
 979  C10   C  CR5   0   0.008   0.4126  -2.6380   1.4641
 979  N11   N  NH1   0  -0.670   1.3428  -3.9766   4.2300
 979  C12   C  CH2   0  -0.245   1.8269  -4.5698   5.4568
 979  C13   C  CH2   0  -0.290   1.0762  -3.9548   6.6315
 979  N16   N  NT    0  -0.423   1.5782  -4.4203   7.9052
 979  C33   C  CR6   0  -0.078  -0.1319  -1.6229   2.3782
 979  C34   C  CR16  0  -0.304  -1.1187  -1.9682   3.3025
 979  C35   C  CR16  0  -0.203  -1.6206  -1.0188   4.1820
 979  C36   C  CR16  0  -0.219  -1.1454   0.2850   4.1443
 979  C37   C  CR16  0  -0.200  -0.1646   0.6361   3.2252
 979  C38   C  CR16  0  -0.261   0.3427  -0.3123   2.3500
 979  C44   C  CR6   0   0.004  -0.1791  -1.7365  -0.8868
 979  C45   C  CR16  0  -0.267   0.3768  -1.6450  -2.1662
 979  C46   C  CR16  0  -0.212  -0.1659  -0.7832  -3.1066
 979  C47   C  CR16  0  -0.228  -1.2683  -0.0015  -2.7887
 979  C48   C  CR16  0  -0.215  -1.8311  -0.0932  -1.5219
 979  C49   C  CR16  0  -0.292  -1.2959  -0.9548  -0.5786
 979  C2    C  CH2   0  -0.271   1.1481  -3.5579   8.9932
 979  C7    C  CH2   0  -0.276   1.2120  -5.7996   8.1854
 979  C11   C  CH2   0  -0.292   1.7569  -4.0136  10.3061
 979  C15   C  CH2   0  -0.289   1.8191  -6.2538   9.5004
 979  N1    N  NH1   0  -0.564   1.3657  -5.3851  10.5691
 979  H1    H  HCR6  0   0.236   3.0016  -7.0577   1.6433
 979  HN11  H  HNH1  0   0.402   0.9633  -3.0447   4.2839
 979  H121  H  HCH2  0   0.230   2.9009  -4.4008   5.5826
 979  H122  H  HCH2  0   0.235   1.6723  -5.6473   5.4074
 979  H131  H  HCH2  0   0.203  -0.0050  -4.1397   6.5131
 979  H132  H  HCH2  0   0.226   1.2127  -2.8691   6.5957
 979  H38   H  HCR6  0   0.228   1.1136  -0.0393   1.6406
 979  H37   H  HCR6  0   0.236   0.2109   1.6505   3.1947
 979  H36   H  HCR6  0   0.240  -1.5375   1.0246   4.8298
 979  H35   H  HCR6  0   0.239  -2.3859  -1.2984   4.8940
 979  H34   H  HCR6  0   0.237  -1.5055  -2.9801   3.3239
 979  H45   H  HCR6  0   0.231   1.2435  -2.2365  -2.4310
 979  H46   H  HCR6  0   0.228   0.2776  -0.7215  -4.0916
 979  H47   H  HCR6  0   0.230  -1.6897   0.6715  -3.5236
 979  H48   H  HCR6  0   0.234  -2.6990   0.5014  -1.2689
 979  H49   H  HCR6  0   0.258  -1.7592  -1.0285   0.3957
 979  H21   H  HCH2  0   0.197   0.0490  -3.5447   9.0913
 979  H22   H  HCH2  0   0.221   1.4668  -2.5343   8.7834
 979  H2    H  HCH2  0   0.221   1.5763  -6.4494   7.3878
 979  H111  H  HCH2  0   0.185   2.8498  -3.8859  10.2483
 979  H112  H  HCH2  0   0.222   1.3954  -3.3718  11.1121
 979  H3    H  HCH2  0   0.221   1.5029  -7.2784   9.7050
 979  HN1   H  HNH1  0   0.331   1.7554  -5.6913  11.4505
 979  H7    H  HCH2  0   0.197   0.1159  -5.9207   8.2303
 979  H15   H  HCH2  0   0.186   2.9158  -6.2633   9.3952

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
 979  C1   N6    aromatic  1.327  0.020  1.327
 979  C1   N2    aromatic  1.324  0.020  1.324
 979  C1   H1    single    0.930  0.020  1.080
 979  N2   C3    aromatic  1.320  0.020  1.320
 979  C3   C4    aromatic  1.381  0.020  1.381
 979  C3   O8    aromatic  1.337  0.020  1.337
 979  C4   C5    aromatic  1.413  0.020  1.413
 979  C4   C10   aromatic  1.436  0.020  1.436
 979  C5   N6    aromatic  1.337  0.020  1.337
 979  C5   N11   single    1.337  0.020  1.337
 979  O8   C9    aromatic  1.369  0.020  1.369
 979  C9   C10   aromatic  1.362  0.020  1.362
 979  C9   C44   single    1.456  0.020  1.456
 979  C10  C33   single    1.471  0.020  1.471
 979  N11  C12   single    1.446  0.020  1.446
 979  N11  HN11  single    0.860  0.020  1.020
 979  C12  C13   single    1.524  0.020  1.524
 979  C12  H121  single    0.970  0.020  1.090
 979  C12  H122  single    0.970  0.020  1.090
 979  C13  N16   single    1.446  0.020  1.446
 979  C13  H131  single    0.970  0.020  1.090
 979  C13  H132  single    0.970  0.020  1.090
 979  N16  C7    single    1.454  0.020  1.454
 979  N16  C2    single    1.453  0.020  1.453
 979  C33  C38   aromatic  1.394  0.020  1.394
 979  C33  C34   aromatic  1.395  0.020  1.395
 979  C34  C35   aromatic  1.388  0.020  1.388
 979  C34  H34   single    0.930  0.020  1.080
 979  C35  C36   aromatic  1.388  0.020  1.388
 979  C35  H35   single    0.930  0.020  1.080
 979  C36  C37   aromatic  1.389  0.020  1.389
 979  C36  H36   single    0.930  0.020  1.080
 979  C37  C38   aromatic  1.387  0.020  1.387
 979  C37  H37   single    0.930  0.020  1.080
 979  C38  H38   single    0.930  0.020  1.080
 979  C44  C45   aromatic  1.398  0.020  1.398
 979  C44  C49   aromatic  1.398  0.020  1.398
 979  C45  C46   aromatic  1.386  0.020  1.386
 979  C45  H45   single    0.930  0.020  1.080
 979  C46  C47   aromatic  1.388  0.020  1.388
 979  C46  H46   single    0.930  0.020  1.080
 979  C47  C48   aromatic  1.389  0.020  1.389
 979  C47  H47   single    0.930  0.020  1.080
 979  C48  C49   aromatic  1.385  0.020  1.385
 979  C48  H48   single    0.930  0.020  1.080
 979  C49  H49   single    0.930  0.020  1.080
 979  C2   C11   single    1.517  0.020  1.517
 979  C2   H21   single    0.970  0.020  1.090
 979  C2   H22   single    0.970  0.020  1.090
 979  C7   C15   single    1.518  0.020  1.518
 979  C7   H2    single    0.970  0.020  1.090
 979  C7   H7    single    0.970  0.020  1.090
 979  C11  N1    single    1.450  0.020  1.450
 979  C11  H111  single    0.970  0.020  1.090
 979  C11  H112  single    0.970  0.020  1.090
 979  C15  N1    single    1.450  0.020  1.450
 979  C15  H3    single    0.970  0.020  1.090
 979  C15  H15   single    0.970  0.020  1.090
 979  N1   HN1   single    0.890  0.020  1.040

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
 979  H1    C1   N6    115.75  3.000
 979  H1    C1   N2    116.26  3.000
 979  N6    C1   N2    127.99  3.000
 979  C3    N2   C1    111.80  3.000
 979  O8    C3   C4    110.11  3.000
 979  O8    C3   N2    122.39  3.000
 979  C4    C3   N2    127.50  3.000
 979  C10   C4   C5    138.44  3.000
 979  C10   C4   C3    106.33  3.000
 979  C5    C4   C3    115.18  3.000
 979  N11   C5   N6    119.17  3.000
 979  N11   C5   C4    122.48  3.000
 979  N6    C5   C4    118.35  3.000
 979  C5    N6   C1    119.14  3.000
 979  C9    O8   C3    107.53  3.000
 979  C44   C9   C10   133.21  3.000
 979  C44   C9   O8    116.05  3.000
 979  C10   C9   O8    110.74  3.000
 979  C33   C10  C9    128.07  3.000
 979  C33   C10  C4    126.61  3.000
 979  C9    C10  C4    105.30  3.000
 979  HN11  N11  C12   117.39  3.000
 979  HN11  N11  C5    117.20  3.000
 979  C12   N11  C5    124.43  3.000
 979  H122  C12  H121  107.29  3.000
 979  H122  C12  C13   111.35  3.000
 979  H121  C12  C13   109.42  3.000
 979  H122  C12  N11   108.65  3.000
 979  H121  C12  N11   111.27  3.000
 979  C13   C12  N11   108.88  3.000
 979  H132  C13  H131  106.55  3.000
 979  H132  C13  N16   107.74  3.000
 979  H131  C13  N16   112.38  3.000
 979  H132  C13  C12   108.28  3.000
 979  H131  C13  C12   109.42  3.000
 979  N16   C13  C12   112.22  3.000
 979  C7    N16  C2    110.12  3.000
 979  C2    N16  C13   111.45  3.000
 979  C7    N16  C13   112.81  3.000
 979  C38   C33  C34   119.13  3.000
 979  C34   C33  C10   120.18  3.000
 979  C38   C33  C10   120.68  3.000
 979  H34   C34  C35   119.81  3.000
 979  H34   C34  C33   119.78  3.000
 979  C35   C34  C33   120.41  3.000
 979  H35   C35  C36   120.17  3.000
 979  H35   C35  C34   119.74  3.000
 979  C36   C35  C34   120.09  3.000
 979  H36   C36  C37   120.15  3.000
 979  H36   C36  C35   120.05  3.000
 979  C37   C36  C35   119.80  3.000
 979  H37   C37  C38   119.76  3.000
 979  H37   C37  C36   120.04  3.000
 979  C38   C37  C36   120.20  3.000
 979  H38   C38  C37   120.11  3.000
 979  H38   C38  C33   119.52  3.000
 979  C37   C38  C33   120.38  3.000
 979  C49   C44  C45   118.88  3.000
 979  C49   C44  C9    120.65  3.000
 979  C45   C44  C9    120.47  3.000
 979  H45   C45  C46   119.17  3.000
 979  H45   C45  C44   120.44  3.000
 979  C46   C45  C44   120.39  3.000
 979  H46   C46  C47   120.12  3.000
 979  H46   C46  C45   119.51  3.000
 979  C47   C46  C45   120.37  3.000
 979  H47   C47  C48   120.18  3.000
 979  H47   C47  C46   120.26  3.000
 979  C48   C47  C46   119.56  3.000
 979  H48   C48  C49   119.50  3.000
 979  H48   C48  C47   120.12  3.000
 979  C49   C48  C47   120.37  3.000
 979  H49   C49  C48   119.37  3.000
 979  H49   C49  C44   120.19  3.000
 979  C48   C49  C44   120.43  3.000
 979  H22   C2   H21   107.25  3.000
 979  H22   C2   C11   109.30  3.000
 979  H21   C2   C11   109.04  3.000
 979  H22   C2   N16   109.02  3.000
 979  H21   C2   N16   111.61  3.000
 979  C11   C2   N16   110.54  3.000
 979  H7    C7   H2    107.21  3.000
 979  H7    C7   C15   109.22  3.000
 979  H2    C7   C15   108.75  3.000
 979  H7    C7   N16   111.22  3.000
 979  H2    C7   N16   109.86  3.000
 979  C15   C7   N16   110.49  3.000
 979  H112  C11  H111  107.39  3.000
 979  H112  C11  N1    109.44  3.000
 979  H111  C11  N1    112.75  3.000
 979  H112  C11  C2    109.23  3.000
 979  H111  C11  C2    108.53  3.000
 979  N1    C11  C2    109.43  3.000
 979  H15   C15  H3    107.34  3.000
 979  H15   C15  N1    112.76  3.000
 979  H3    C15  N1    109.49  3.000
 979  H15   C15  C7    108.54  3.000
 979  H3    C15  C7    109.11  3.000
 979  N1    C15  C7    109.52  3.000
 979  HN1   N1   C15   109.91  3.000
 979  HN1   N1   C11   109.90  3.000
 979  C15   N1   C11   110.40  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
 979  CONST_01  C4    C5   N6   C1      0.00   0.0  0
 979  CONST_02  C4    C3   N2   C1      0.00   0.0  0
 979  CONST_03  O8    C3   N2   C1    180.00   0.0  0
 979  CONST_04  C5    N6   C1   N2      0.00   0.0  0
 979  CONST_05  C5    C4   C3   N2      0.00   0.0  0
 979  CONST_06  C10   C4   C3   N2    180.00   0.0  0
 979  CONST_07  C9    O8   C3   N2    180.00   0.0  0
 979  CONST_08  N6    C1   N2   C3      0.00   0.0  0
 979  CONST_09  N6    C5   C4   C3      0.00   0.0  0
 979  CONST_10  C9    C10  C4   C3      0.00   0.0  0
 979  CONST_11  C33   C10  C4   C3    180.00   0.0  0
 979  CONST_12  C10   C9   O8   C3      0.00   0.0  0
 979  CONST_13  C44   C9   O8   C3    180.00   0.0  0
 979  CONST_14  C9    O8   C3   C4      0.00   0.0  0
 979  CONST_15  O8    C9   C10  C4      0.00   0.0  0
 979  CONST_16  C44   C9   C10  C4    180.00   0.0  0
 979  CONST_19  O8    C3   C4   C5    180.00   0.0  0
 979  CONST_20  C9    C10  C4   C5    180.00   0.0  0
 979  CONST_21  C33   C10  C4   C5      0.00   0.0  0
 979  CONST_22  C10   C4   C5   N6    180.00   0.0  0
 979  CONST_23  C10   C4   C3   O8      0.00   0.0  0
 979  CONST_24  C33   C10  C9   O8    180.00   0.0  0
 979  CONST_29  C46   C45  C44  C9    180.00   0.0  0
 979  CONST_30  C48   C49  C44  C9    180.00   0.0  0
 979  CONST_33  C37   C38  C33  C10   180.00   0.0  0
 979  CONST_34  C35   C34  C33  C10   180.00   0.0  0
 979  CONST_35  C44   C9   C10  C33     0.00   0.0  0
 979  CONST_36  C36   C37  C38  C33     0.00   0.0  0
 979  CONST_37  C36   C35  C34  C33     0.00   0.0  0
 979  CONST_38  C37   C38  C33  C34     0.00   0.0  0
 979  CONST_39  C37   C36  C35  C34     0.00   0.0  0
 979  CONST_40  C38   C33  C34  C35     0.00   0.0  0
 979  CONST_41  C38   C37  C36  C35     0.00   0.0  0
 979  CONST_42  C47   C46  C45  C44     0.00   0.0  0
 979  CONST_43  C47   C48  C49  C44     0.00   0.0  0
 979  CONST_44  C48   C49  C44  C45     0.00   0.0  0
 979  CONST_45  C48   C47  C46  C45     0.00   0.0  0
 979  CONST_46  C49   C44  C45  C46     0.00   0.0  0
 979  CONST_47  C49   C48  C47  C46     0.00   0.0  0
 979  CONST_48  N11   C5   N6   C1    180.00   0.0  0
 979  CONST_49  N11   C5   C4   C3    180.00   0.0  0
 979  CONST_50  N11   C5   C4   C10     0.00   0.0  0
 979  CONST_51  H1    C1   N2   C3    180.00   0.0  0
 979  CONST_52  H45   C45  C44  C9      0.00   0.0  0
 979  CONST_53  H49   C49  C44  C9      0.00   0.0  0
 979  CONST_54  H38   C38  C33  C10     0.00   0.0  0
 979  CONST_55  H34   C34  C33  C10     0.00   0.0  0
 979  CONST_56  H37   C37  C38  C33   180.00   0.0  0
 979  CONST_57  H35   C35  C34  C33   180.00   0.0  0
 979  CONST_58  H36   C36  C35  C34   180.00   0.0  0
 979  CONST_59  H46   C46  C45  C44   180.00   0.0  0
 979  CONST_60  H48   C48  C49  C44   180.00   0.0  0
 979  CONST_61  H47   C47  C46  C45   180.00   0.0  0
 979  CONST_62  C12   N11  C5   C4    180.00   0.0  0
 979  CONST_63  C12   N11  C5   N6      0.00   0.0  0
 979  CONST_64  HN11  N11  C5   C4      0.00   0.0  0
 979  Var_01    N1    C15  C7   N16    58.26  30.0  1
 979  Var_02    N1    C11  C2   N16   -58.43  30.0  1
 979  Var_03    C15   C7   N16  C2    -57.47  30.0  1
 979  Var_04    C15   N1   C11  C2     59.52  30.0  1
 979  Var_05    C11   C2   N16  C7     57.59  30.0  1
 979  Var_06    C11   N1   C15  C7    -59.48  30.0  1
 979  Var_07    C7    N16  C13  C12   -72.49  30.0  3
 979  Var_08    C13   C12  N11  C5   -164.72  30.0  3
 979  Var_09    N16   C13  C12  N11  -175.41  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
 979  plan-1  C10   0.020
 979  plan-1  C33   0.020
 979  plan-1  C34   0.020
 979  plan-1  C35   0.020
 979  plan-1  C36   0.020
 979  plan-1  C37   0.020
 979  plan-1  C38   0.020
 979  plan-1  H38   0.020
 979  plan-1  H37   0.020
 979  plan-1  H36   0.020
 979  plan-1  H35   0.020
 979  plan-1  H34   0.020
 979  plan-2  C9    0.020
 979  plan-2  C44   0.020
 979  plan-2  C45   0.020
 979  plan-2  C46   0.020
 979  plan-2  C47   0.020
 979  plan-2  C48   0.020
 979  plan-2  C49   0.020
 979  plan-2  H45   0.020
 979  plan-2  H46   0.020
 979  plan-2  H47   0.020
 979  plan-2  H48   0.020
 979  plan-2  H49   0.020
 979  plan-3  C1    0.020
 979  plan-3  N2    0.020
 979  plan-3  C3    0.020
 979  plan-3  C4    0.020
 979  plan-3  C5    0.020
 979  plan-3  N6    0.020
 979  plan-3  O8    0.020
 979  plan-3  C9    0.020
 979  plan-3  C10   0.020
 979  plan-3  N11   0.020
 979  plan-3  C33   0.020
 979  plan-3  C44   0.020
 979  plan-3  H1    0.020
 979  plan-4  C5    0.020
 979  plan-4  N11   0.020
 979  plan-4  C12   0.020
 979  plan-4  HN11  0.020

