# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 22:35:25 2020
#   Inital geometry file: a 126 line input string
#   Ligand name: N~5~-{2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl}-2-(furan-2-yl)[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nc(NCCN2CCN(CC2)c3ccc(F)cc3F)nc4nc(nn14)c5occc5
#
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
 6DV  6DV  N~5~-{2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl}-2-(furan-2-yl)[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine  ligand  53  32  .  2022-07-23  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_6DV
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
 6DV  C10  C  CH2   0  -0.316    4.6802  -1.1292  -1.3312
 6DV  C13  C  CH2   0  -0.298    2.7907  -0.2927   0.5991
 6DV  C15  C  CR16  0  -0.311    7.1828   0.2650  -1.2211
 6DV  C17  C  CR6   0   0.522    9.0670   0.9002   0.0879
 6DV  C20  C  CR6   0   0.525    7.0840   0.1674   1.1449
 6DV  C25  C  CR5   0   0.295   -6.7190  -0.0450   0.1126
 6DV  C23  C  CR56  0   0.602   -4.7485  -0.7120  -0.1493
 6DV  C19  C  CR16  0  -0.561    8.3757   0.6344   1.2559
 6DV  C16  C  CR16  0  -0.417    8.4969   0.7123  -1.1517
 6DV  C12  C  CH2   0  -0.307    4.1072   0.4297   0.3928
 6DV  C14  C  CR6   0   0.157    6.4348  -0.0188  -0.0789
 6DV  C02  C  CR6   0   0.745   -3.6291   1.3574   0.1577
 6DV  N03  N  N     0  -0.521   -2.4905   0.7407  -0.0431
 6DV  C04  C  CR6   0   0.589   -2.5227  -0.5860  -0.2857
 6DV  N05  N  NH1   0  -0.659   -1.3451  -1.1867  -0.4758
 6DV  C06  C  CH2   0  -0.253   -0.0702  -0.5072  -0.5261
 6DV  C09  C  CH2   0  -0.283    3.3627  -1.8451  -1.1003
 6DV  F18  F  F     0  -0.314   10.3300   1.3455   0.1758
 6DV  F21  F  F     0  -0.308    6.4251  -0.1287   2.2744
 6DV  N22  N  N     0  -0.529   -3.6111  -1.3562  -0.3496
 6DV  N24  N  N     0  -0.529   -5.9911  -1.1569  -0.1443
 6DV  N26  N  N     0  -0.316   -6.0438   1.0725   0.2726
 6DV  N27  N  N     0  -0.423   -4.7771   0.6363   0.1031
 6DV  C28  C  CR5   0   0.337   -8.1573  -0.1009   0.2006
 6DV  C29  C  CR15  0  -0.358   -9.0276  -1.1372   0.0745
 6DV  C30  C  CR15  0  -0.329  -10.3255  -0.5833   0.2587
 6DV  C31  C  CR15  0   0.003  -10.1382   0.7406   0.4814
 6DV  O32  O  O     0  -0.406   -8.8276   1.0428   0.4482
 6DV  N1   N  NT    0  -0.499    5.1193  -0.4999  -0.1000
 6DV  N2   N  NT    0  -0.428    2.3506  -0.9144  -0.6367
 6DV  H1   H  HCH2  0   0.255    5.4268  -1.8563  -1.6554
 6DV  H2   H  HCH2  0   0.212    4.5467  -0.4007  -2.1454
 6DV  H3   H  HCH2  0   0.201    2.9091  -1.0374   1.4045
 6DV  H4   H  HCH2  0   0.247    2.0533   0.4364   0.9383
 6DV  H5   H  HCR6  0   0.285    6.7414   0.1335  -2.1992
 6DV  H6   H  HCR6  0   0.301    8.8344   0.7667   2.2273
 6DV  H7   H  HCR6  0   0.283    9.0551   0.9185  -2.0550
 6DV  H8   H  HCH2  0   0.217    3.9631   1.2594  -0.3149
 6DV  H9   H  HCH2  0   0.256    4.4201   0.8628   1.3411
 6DV  H10  H  HNH2  0   0.430   -4.5911   3.1036   0.5774
 6DV  H11  H  HNH2  0   0.426   -2.8645   3.1957   0.4773
 6DV  H12  H  HNH1  0   0.400   -1.3834  -2.1631  -0.7226
 6DV  H13  H  HCH2  0   0.235    0.0131   0.1103  -1.4254
 6DV  H14  H  HCH2  0   0.244    0.0125   0.1610   0.3313
 6DV  H15  H  HCH2  0   0.211    0.9678  -2.1732   0.3766
 6DV  H16  H  HCH2  0   0.244    0.9147  -2.2004  -1.3829
 6DV  H17  H  HCH2  0   0.244    3.0375  -2.2859  -2.0451
 6DV  H18  H  HCH2  0   0.200    3.5187  -2.6726  -0.3882
 6DV  H19  H  HCR5  0   0.269   -8.7724  -2.1652  -0.1238
 6DV  H20  H  HCR5  0   0.271  -11.2699  -1.1012   0.2277
 6DV  H21  H  HCR5  0   0.285  -10.8171   1.5556   0.6721
 6DV  C07  C  CH2   0  -0.306    1.0500  -1.5394  -0.5219
 6DV  N01  N  NH2   0  -0.814   -3.7079   2.6521   0.4069

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
 6DV  F21  C20  single    1.341  0.020  1.341
 6DV  C19  C20  aromatic  1.378  0.020  1.378
 6DV  C19  C17  aromatic  1.383  0.020  1.383
 6DV  C20  C14  aromatic  1.398  0.020  1.398
 6DV  C09  C10  single    1.517  0.020  1.517
 6DV  C09  N2   single    1.451  0.020  1.451
 6DV  C10  N1   single    1.451  0.020  1.451
 6DV  F18  C17  single    1.342  0.020  1.342
 6DV  C17  C16  aromatic  1.377  0.020  1.377
 6DV  C14  N1   single    1.401  0.020  1.401
 6DV  C14  C15  aromatic  1.395  0.020  1.395
 6DV  N1   C12  single    1.460  0.020  1.460
 6DV  C07  N2   single    1.447  0.020  1.447
 6DV  C07  C06  single    1.523  0.020  1.523
 6DV  N2   C13  single    1.452  0.020  1.452
 6DV  C16  C15  aromatic  1.390  0.020  1.390
 6DV  C13  C12  single    1.516  0.020  1.516
 6DV  C06  N05  single    1.446  0.020  1.446
 6DV  N05  C04  single    1.336  0.020  1.336
 6DV  C04  N22  aromatic  1.335  0.020  1.335
 6DV  C04  N03  aromatic  1.349  0.020  1.349
 6DV  N22  C23  aromatic  1.322  0.020  1.322
 6DV  N03  C02  aromatic  1.310  0.020  1.310
 6DV  C23  N24  aromatic  1.320  0.020  1.320
 6DV  C23  N27  aromatic  1.372  0.020  1.372
 6DV  C02  N27  aromatic  1.357  0.020  1.357
 6DV  C02  N01  single    1.321  0.020  1.321
 6DV  N24  C25  aromatic  1.354  0.020  1.354
 6DV  N27  N26  aromatic  1.350  0.020  1.350
 6DV  C25  N26  aromatic  1.315  0.020  1.315
 6DV  C25  C28  single    1.442  0.020  1.442
 6DV  C28  C29  aromatic  1.359  0.020  1.359
 6DV  C28  O32  aromatic  1.348  0.020  1.348
 6DV  C29  C30  aromatic  1.423  0.020  1.423
 6DV  O32  C31  aromatic  1.345  0.020  1.345
 6DV  C30  C31  aromatic  1.355  0.020  1.355
 6DV  C10  H1   single    0.970  0.020  1.090
 6DV  C10  H2   single    0.970  0.020  1.090
 6DV  C13  H3   single    0.970  0.020  1.090
 6DV  C13  H4   single    0.970  0.020  1.090
 6DV  C15  H5   single    0.930  0.020  1.080
 6DV  C19  H6   single    0.930  0.020  1.080
 6DV  C16  H7   single    0.930  0.020  1.080
 6DV  C12  H8   single    0.970  0.020  1.090
 6DV  C12  H9   single    0.970  0.020  1.090
 6DV  N01  H10  single    0.860  0.020  1.020
 6DV  N01  H11  single    0.860  0.020  1.020
 6DV  N05  H12  single    0.860  0.020  1.020
 6DV  C06  H13  single    0.970  0.020  1.090
 6DV  C06  H14  single    0.970  0.020  1.090
 6DV  C07  H15  single    0.970  0.020  1.090
 6DV  C07  H16  single    0.970  0.020  1.090
 6DV  C09  H17  single    0.970  0.020  1.090
 6DV  C09  H18  single    0.970  0.020  1.090
 6DV  C29  H19  single    0.930  0.020  1.080
 6DV  C30  H20  single    0.930  0.020  1.080
 6DV  C31  H21  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
 6DV  H2   C10  H1   107.71  3.000
 6DV  H2   C10  N1   112.18  3.000
 6DV  H1   C10  N1   109.51  3.000
 6DV  H2   C10  C09  108.64  3.000
 6DV  H1   C10  C09  108.96  3.000
 6DV  N1   C10  C09  109.78  3.000
 6DV  H4   C13  H3   107.25  3.000
 6DV  H4   C13  N2   110.24  3.000
 6DV  H3   C13  N2   111.41  3.000
 6DV  H4   C13  C12  108.11  3.000
 6DV  H3   C13  C12  109.14  3.000
 6DV  N2   C13  C12  110.58  3.000
 6DV  H5   C15  C14  119.82  3.000
 6DV  H5   C15  C16  118.06  3.000
 6DV  C14  C15  C16  122.12  3.000
 6DV  F18  C17  C16  119.59  3.000
 6DV  C16  C17  C19  121.80  3.000
 6DV  F18  C17  C19  118.61  3.000
 6DV  F21  C20  C14  118.68  3.000
 6DV  C14  C20  C19  123.44  3.000
 6DV  F21  C20  C19  117.89  3.000
 6DV  C28  C25  N26  122.51  3.000
 6DV  C28  C25  N24  121.07  3.000
 6DV  N26  C25  N24  116.42  3.000
 6DV  N27  C23  N24  108.11  3.000
 6DV  N27  C23  N22  121.63  3.000
 6DV  N24  C23  N22  130.25  3.000
 6DV  H6   C19  C20  120.72  3.000
 6DV  H6   C19  C17  121.51  3.000
 6DV  C20  C19  C17  117.76  3.000
 6DV  H7   C16  C17  120.80  3.000
 6DV  H7   C16  C15  120.50  3.000
 6DV  C17  C16  C15  118.70  3.000
 6DV  H9   C12  H8   107.34  3.000
 6DV  H9   C12  N1   110.37  3.000
 6DV  H8   C12  N1   110.73  3.000
 6DV  H9   C12  C13  108.70  3.000
 6DV  H8   C12  C13  109.47  3.000
 6DV  N1   C12  C13  110.16  3.000
 6DV  N1   C14  C20  119.67  3.000
 6DV  N1   C14  C15  124.14  3.000
 6DV  C20  C14  C15  116.16  3.000
 6DV  N27  C02  N03  118.61  3.000
 6DV  N27  C02  N01  118.56  3.000
 6DV  N03  C02  N01  122.82  3.000
 6DV  C04  N03  C02  118.01  3.000
 6DV  N22  C04  N05  116.91  3.000
 6DV  N22  C04  N03  126.55  3.000
 6DV  N05  C04  N03  116.54  3.000
 6DV  H12  N05  C06  118.71  3.000
 6DV  H12  N05  C04  115.92  3.000
 6DV  C06  N05  C04  124.83  3.000
 6DV  H14  C06  H13  107.14  3.000
 6DV  H14  C06  C07  110.94  3.000
 6DV  H13  C06  C07  109.19  3.000
 6DV  H14  C06  N05  109.12  3.000
 6DV  H13  C06  N05  111.16  3.000
 6DV  C07  C06  N05  109.27  3.000
 6DV  H18  C09  H17  107.33  3.000
 6DV  H18  C09  N2   111.94  3.000
 6DV  H17  C09  N2   109.12  3.000
 6DV  H18  C09  C10  109.24  3.000
 6DV  H17  C09  C10  108.51  3.000
 6DV  N2   C09  C10  110.59  3.000
 6DV  C04  N22  C23  114.39  3.000
 6DV  C23  N24  C25  103.30  3.000
 6DV  N27  N26  C25  101.06  3.000
 6DV  N26  N27  C02  128.10  3.000
 6DV  N26  N27  C23  111.10  3.000
 6DV  C02  N27  C23  120.80  3.000
 6DV  O32  C28  C29  110.21  3.000
 6DV  O32  C28  C25  118.30  3.000
 6DV  C29  C28  C25  131.49  3.000
 6DV  H19  C29  C30  127.67  3.000
 6DV  H19  C29  C28  126.36  3.000
 6DV  C30  C29  C28  105.97  3.000
 6DV  H20  C30  C31  126.53  3.000
 6DV  H20  C30  C29  127.49  3.000
 6DV  C31  C30  C29  105.99  3.000
 6DV  H21  C31  O32  116.62  3.000
 6DV  H21  C31  C30  132.89  3.000
 6DV  O32  C31  C30  110.48  3.000
 6DV  C31  O32  C28  107.35  3.000
 6DV  C14  N1   C12  115.29  3.000
 6DV  C12  N1   C10  110.66  3.000
 6DV  C14  N1   C10  116.49  3.000
 6DV  C09  N2   C07  112.03  3.000
 6DV  C07  N2   C13  112.94  3.000
 6DV  C09  N2   C13  109.58  3.000
 6DV  H16  C07  H15  106.55  3.000
 6DV  H16  C07  N2   108.04  3.000
 6DV  H15  C07  N2   112.32  3.000
 6DV  H16  C07  C06  108.44  3.000
 6DV  H15  C07  C06  109.69  3.000
 6DV  N2   C07  C06  111.59  3.000
 6DV  H11  N01  H10  118.79  3.000
 6DV  H11  N01  C02  119.54  3.000
 6DV  H10  N01  C02  121.60  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
 6DV  CONST_01  C19  C20  C14  C15     0.00   0.0  0
 6DV  CONST_02  C19  C17  C16  C15     0.00   0.0  0
 6DV  CONST_03  C14  C20  C19  C17     0.00   0.0  0
 6DV  CONST_04  C14  C15  C16  C17     0.00   0.0  0
 6DV  CONST_05  C16  C17  C19  C20     0.00   0.0  0
 6DV  CONST_06  C16  C15  C14  C20     0.00   0.0  0
 6DV  CONST_07  N22  C23  N24  C25   180.00   0.0  0
 6DV  CONST_08  N27  C23  N24  C25     0.00   0.0  0
 6DV  CONST_09  C23  N27  N26  C25     0.00   0.0  0
 6DV  CONST_10  C02  N27  N26  C25   180.00   0.0  0
 6DV  CONST_11  C30  C29  C28  C25   180.00   0.0  0
 6DV  CONST_12  C31  O32  C28  C25   180.00   0.0  0
 6DV  CONST_13  N03  C04  N22  C23     0.00   0.0  0
 6DV  CONST_14  N26  C25  N24  C23     0.00   0.0  0
 6DV  CONST_15  C28  C25  N24  C23   180.00   0.0  0
 6DV  CONST_16  N03  C02  N27  C23     0.00   0.0  0
 6DV  CONST_17  N22  C04  N03  C02     0.00   0.0  0
 6DV  CONST_18  N22  C23  N27  C02     0.00   0.0  0
 6DV  CONST_19  N24  C23  N27  C02   180.00   0.0  0
 6DV  CONST_20  N26  N27  C02  N03   180.00   0.0  0
 6DV  CONST_21  N24  C23  N22  C04   180.00   0.0  0
 6DV  CONST_22  N27  C23  N22  C04     0.00   0.0  0
 6DV  CONST_23  N27  C02  N03  C04     0.00   0.0  0
 6DV  CONST_24  N26  N27  C23  N22   180.00   0.0  0
 6DV  CONST_25  N26  N27  C23  N24     0.00   0.0  0
 6DV  CONST_26  N27  N26  C25  N24     0.00   0.0  0
 6DV  CONST_27  C29  C28  C25  N24     0.00   0.0  0
 6DV  CONST_28  O32  C28  C25  N24   180.00   0.0  0
 6DV  CONST_29  C29  C28  C25  N26   180.00   0.0  0
 6DV  CONST_30  O32  C28  C25  N26     0.00   0.0  0
 6DV  CONST_31  C28  C25  N26  N27   180.00   0.0  0
 6DV  CONST_32  C31  C30  C29  C28     0.00   0.0  0
 6DV  CONST_33  C30  C31  O32  C28     0.00   0.0  0
 6DV  CONST_34  C31  O32  C28  C29     0.00   0.0  0
 6DV  CONST_35  O32  C31  C30  C29     0.00   0.0  0
 6DV  CONST_36  O32  C28  C29  C30     0.00   0.0  0
 6DV  CONST_37  N1   C14  C20  C19   180.00   0.0  0
 6DV  CONST_38  N1   C14  C15  C16   180.00   0.0  0
 6DV  CONST_39  F21  C20  C14  C15   180.00   0.0  0
 6DV  CONST_40  F18  C17  C16  C15   180.00   0.0  0
 6DV  CONST_41  F21  C20  C19  C17   180.00   0.0  0
 6DV  CONST_42  F18  C17  C19  C20   180.00   0.0  0
 6DV  CONST_43  N05  C04  N22  C23   180.00   0.0  0
 6DV  CONST_44  N01  C02  N27  C23   180.00   0.0  0
 6DV  CONST_45  C04  N03  C02  N01   180.00   0.0  0
 6DV  CONST_46  N26  N27  C02  N01     0.00   0.0  0
 6DV  CONST_47  N05  C04  N03  C02   180.00   0.0  0
 6DV  CONST_48  N1   C14  C20  F21     0.00   0.0  0
 6DV  CONST_49  H5   C15  C16  C17   180.00   0.0  0
 6DV  CONST_50  H19  C29  C28  C25     0.00   0.0  0
 6DV  CONST_51  H7   C16  C17  C19   180.00   0.0  0
 6DV  CONST_52  H6   C19  C17  C16   180.00   0.0  0
 6DV  CONST_53  H20  C30  C29  C28   180.00   0.0  0
 6DV  CONST_54  H21  C31  O32  C28   180.00   0.0  0
 6DV  CONST_55  C06  N05  C04  N03     0.00   0.0  0
 6DV  CONST_56  N22  C04  N05  C06   180.00   0.0  0
 6DV  CONST_57  H12  N05  C04  N03   180.00   0.0  0
 6DV  CONST_58  H10  N01  C02  N03   180.00   0.0  0
 6DV  CONST_59  H11  N01  C02  N03     0.00   0.0  0
 6DV  Var_01    C13  N2   C09  C10   -59.04  30.0  1
 6DV  Var_02    C20  C14  N1   C10  -157.92  30.0  2
 6DV  Var_03    C13  C12  N1   C10    57.22  30.0  1
 6DV  Var_04    C09  C10  N1   C12   -57.56  30.0  1
 6DV  Var_05    C09  N2   C13  C12    58.46  30.0  1
 6DV  Var_06    N2   C09  C10  N1     58.73  30.0  1
 6DV  Var_07    N2   C13  C12  N1    -57.60  30.0  1
 6DV  Var_08    C06  C07  N2   C13    75.92  30.0  1
 6DV  Var_09    C07  C06  N05  C04   170.55  30.0  1
 6DV  Var_10    N2   C07  C06  N05   177.21  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
 6DV  plan-1  C25  0.020
 6DV  plan-1  C28  0.020
 6DV  plan-1  C29  0.020
 6DV  plan-1  C30  0.020
 6DV  plan-1  C31  0.020
 6DV  plan-1  O32  0.020
 6DV  plan-1  H19  0.020
 6DV  plan-1  H20  0.020
 6DV  plan-1  H21  0.020
 6DV  plan-2  C15  0.020
 6DV  plan-2  C17  0.020
 6DV  plan-2  C20  0.020
 6DV  plan-2  C19  0.020
 6DV  plan-2  C16  0.020
 6DV  plan-2  C14  0.020
 6DV  plan-2  F18  0.020
 6DV  plan-2  F21  0.020
 6DV  plan-2  N1   0.020
 6DV  plan-2  H5   0.020
 6DV  plan-2  H6   0.020
 6DV  plan-2  H7   0.020
 6DV  plan-3  C25  0.020
 6DV  plan-3  C23  0.020
 6DV  plan-3  C02  0.020
 6DV  plan-3  N03  0.020
 6DV  plan-3  C04  0.020
 6DV  plan-3  N05  0.020
 6DV  plan-3  N22  0.020
 6DV  plan-3  N24  0.020
 6DV  plan-3  N26  0.020
 6DV  plan-3  N27  0.020
 6DV  plan-3  C28  0.020
 6DV  plan-3  N01  0.020
 6DV  plan-4  C04  0.020
 6DV  plan-4  N05  0.020
 6DV  plan-4  C06  0.020
 6DV  plan-4  H12  0.020
 6DV  plan-5  C02  0.020
 6DV  plan-5  H10  0.020
 6DV  plan-5  H11  0.020
 6DV  plan-5  N01  0.020

