# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 20:23:57 2020
#   Inital geometry file: a 128 line input string
#   Ligand name: 2-(furan-2-yl)-N~5~-[2-(4-phenylpiperidin-1-yl)ethyl][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(NCCN2CCC(CC2)c3ccccc3)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
 6DY  6DY  2-(furan-2-yl)-N~5~-[2-(4-phenylpiperidin-1-yl)ethyl][1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine  ligand  54  30  .  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_6DY
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
 6DY  C10  C  CH2   0  -0.414    4.9462  -0.1978   1.0745
 6DY  C13  C  CH2   0  -0.284    4.1201   1.9390  -0.6687
 6DY  C15  C  CR16  0  -0.342    8.4702   0.2404   0.7439
 6DY  C17  C  CR16  0  -0.277    9.6474  -1.5862  -0.2901
 6DY  C21  C  CR56  0   0.602   -3.9481   0.7266   0.1375
 6DY  C23  C  CR5   0   0.294   -5.9181   0.0271  -0.0268
 6DY  C18  C  CR16  0  -0.238    8.4671  -1.9765  -0.9117
 6DY  C19  C  CR16  0  -0.322    7.2974  -1.2595  -0.7040
 6DY  C16  C  CR16  0  -0.237    9.6448  -0.4742   0.5400
 6DY  C12  C  CH2   0  -0.416    5.4237   1.2031  -0.9340
 6DY  C14  C  CR6   0   0.197    7.2807  -0.1390   0.1273
 6DY  C11  C  CH1   0  -0.345    6.0103   0.6378   0.3606
 6DY  C02  C  CR6   0   0.744   -2.8111  -1.3027  -0.3317
 6DY  N03  N  N     0  -0.520   -1.6740  -0.6690  -0.1828
 6DY  C04  C  CR6   0   0.587   -1.7160   0.6464   0.1157
 6DY  N05  N  NH1   0  -0.658   -0.5399   1.2637   0.2448
 6DY  C06  C  CH2   0  -0.249    0.7481   0.6199   0.1131
 6DY  N08  N  NT    0  -0.424    3.1537   1.0685  -0.0233
 6DY  C09  C  CH2   0  -0.291    3.6574   0.5886   1.2519
 6DY  N20  N  N     0  -0.529   -2.8130   1.3878   0.2891
 6DY  N22  N  N     0  -0.530   -5.1971   1.1428   0.2334
 6DY  N24  N  N     0  -0.317   -5.2330  -1.0667  -0.2801
 6DY  N25  N  N     0  -0.424   -3.9667  -0.6100  -0.1728
 6DY  C26  C  CR5   0   0.336   -7.3600   0.0542  -0.0224
 6DY  C27  C  CR15  0  -0.358   -8.2412   1.0619   0.2125
 6DY  C28  C  CR15  0  -0.329   -9.5368   0.4885   0.0782
 6DY  C29  C  CR15  0   0.003   -9.3374  -0.8170  -0.2270
 6DY  O30  O  O     0  -0.406   -8.0215  -1.0902  -0.2897
 6DY  H1   H  HCH2  0   0.222    4.7358  -1.1058   0.5014
 6DY  H2   H  HCH2  0   0.237    5.3128  -0.5171   2.0529
 6DY  H3   H  HCH2  0   0.189    4.3288   2.8409  -0.0662
 6DY  H4   H  HCH2  0   0.239    3.7010   2.2855  -1.6162
 6DY  H5   H  HCR6  0   0.246    8.4772   1.1061   1.3964
 6DY  H6   H  HCR6  0   0.252   10.5600  -2.1455  -0.4514
 6DY  H7   H  HCR6  0   0.252    8.4577  -2.8429  -1.5609
 6DY  H8   H  HCR6  0   0.245    6.3868  -1.5808  -1.1970
 6DY  H9   H  HCR6  0   0.252   10.5570  -0.1614   1.0324
 6DY  H10  H  HCH2  0   0.220    5.2383   0.3944  -1.6476
 6DY  H11  H  HCH2  0   0.237    6.1350   1.8858  -1.4049
 6DY  H12  H  HCH1  0   0.236    6.2546   1.4875   1.0099
 6DY  H13  H  HNH2  0   0.429   -3.7642  -3.0473  -0.7748
 6DY  H14  H  HNH2  0   0.426   -2.0334  -3.1070  -0.7853
 6DY  H15  H  HNH1  0   0.400   -0.5736   2.2363   0.5065
 6DY  H16  H  HCH2  0   0.234    0.9038  -0.0867   0.9332
 6DY  H17  H  HCH2  0   0.240    0.7879   0.0474  -0.8145
 6DY  H18  H  HCH2  0   0.246    1.6808   2.3193  -0.7786
 6DY  H19  H  HCH2  0   0.207    1.7633   2.3262   0.9778
 6DY  H21  H  HCH2  0   0.240    2.9099  -0.0546   1.7209
 6DY  H22  H  HCH2  0   0.192    3.8306   1.4252   1.9528
 6DY  H23  H  HCR5  0   0.269   -7.9943   2.0836   0.4499
 6DY  H24  H  HCR5  0   0.272  -10.4875   0.9817   0.1951
 6DY  H25  H  HCR5  0   0.285  -10.0107  -1.6364  -0.4198
 6DY  C07  C  CH2   0  -0.308    1.8453   1.6765   0.0898
 6DY  N01  N  NH2   0  -0.814   -2.8808  -2.5892  -0.6242

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
 6DY  C16  C15  aromatic  1.390  0.020  1.390
 6DY  C16  C17  aromatic  1.388  0.020  1.388
 6DY  C15  C14  aromatic  1.392  0.020  1.392
 6DY  C10  C09  single    1.520  0.020  1.520
 6DY  C10  C11  single    1.530  0.020  1.530
 6DY  C09  N08  single    1.453  0.020  1.453
 6DY  C17  C18  aromatic  1.390  0.020  1.390
 6DY  C14  C11  single    1.507  0.020  1.507
 6DY  C14  C19  aromatic  1.395  0.020  1.395
 6DY  C11  C12  single    1.530  0.020  1.530
 6DY  C07  N08  single    1.447  0.020  1.447
 6DY  C07  C06  single    1.523  0.020  1.523
 6DY  N08  C13  single    1.452  0.020  1.452
 6DY  C18  C19  aromatic  1.388  0.020  1.388
 6DY  C12  C13  single    1.520  0.020  1.520
 6DY  C06  N05  single    1.446  0.020  1.446
 6DY  N05  C04  single    1.335  0.020  1.335
 6DY  C04  N20  aromatic  1.335  0.020  1.335
 6DY  C04  N03  aromatic  1.350  0.020  1.350
 6DY  N20  C21  aromatic  1.322  0.020  1.322
 6DY  N03  C02  aromatic  1.310  0.020  1.310
 6DY  C21  N22  aromatic  1.320  0.020  1.320
 6DY  C21  N25  aromatic  1.372  0.020  1.372
 6DY  N22  C23  aromatic  1.354  0.020  1.354
 6DY  C02  N25  aromatic  1.357  0.020  1.357
 6DY  C02  N01  single    1.321  0.020  1.321
 6DY  N25  N24  aromatic  1.350  0.020  1.350
 6DY  C23  N24  aromatic  1.315  0.020  1.315
 6DY  C23  C26  single    1.442  0.020  1.442
 6DY  C26  C27  aromatic  1.359  0.020  1.359
 6DY  C26  O30  aromatic  1.349  0.020  1.349
 6DY  C27  C28  aromatic  1.423  0.020  1.423
 6DY  O30  C29  aromatic  1.345  0.020  1.345
 6DY  C28  C29  aromatic  1.356  0.020  1.356
 6DY  C10  H1   single    0.970  0.020  1.090
 6DY  C10  H2   single    0.970  0.020  1.090
 6DY  C13  H3   single    0.970  0.020  1.090
 6DY  C13  H4   single    0.970  0.020  1.090
 6DY  C15  H5   single    0.930  0.020  1.080
 6DY  C17  H6   single    0.930  0.020  1.080
 6DY  C18  H7   single    0.930  0.020  1.080
 6DY  C19  H8   single    0.930  0.020  1.080
 6DY  C16  H9   single    0.930  0.020  1.080
 6DY  C12  H10  single    0.970  0.020  1.090
 6DY  C12  H11  single    0.970  0.020  1.090
 6DY  C11  H12  single    0.970  0.020  1.090
 6DY  N01  H13  single    0.860  0.020  1.020
 6DY  N01  H14  single    0.860  0.020  1.020
 6DY  N05  H15  single    0.860  0.020  1.020
 6DY  C06  H16  single    0.970  0.020  1.090
 6DY  C06  H17  single    0.970  0.020  1.090
 6DY  C07  H18  single    0.970  0.020  1.090
 6DY  C07  H19  single    0.970  0.020  1.090
 6DY  C09  H21  single    0.970  0.020  1.090
 6DY  C09  H22  single    0.970  0.020  1.090
 6DY  C27  H23  single    0.930  0.020  1.080
 6DY  C28  H24  single    0.930  0.020  1.080
 6DY  C29  H25  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
 6DY  H2   C10  H1   106.92  3.000
 6DY  H2   C10  C09  109.34  3.000
 6DY  H1   C10  C09  109.11  3.000
 6DY  H2   C10  C11  110.14  3.000
 6DY  H1   C10  C11  110.04  3.000
 6DY  C09  C10  C11  111.20  3.000
 6DY  H4   C13  H3   106.66  3.000
 6DY  H4   C13  N08  108.68  3.000
 6DY  H3   C13  N08  111.89  3.000
 6DY  H4   C13  C12  109.34  3.000
 6DY  H3   C13  C12  109.17  3.000
 6DY  N08  C13  C12  110.98  3.000
 6DY  H5   C15  C14  119.31  3.000
 6DY  H5   C15  C16  119.56  3.000
 6DY  C14  C15  C16  121.12  3.000
 6DY  H6   C17  C16  120.32  3.000
 6DY  H6   C17  C18  120.28  3.000
 6DY  C16  C17  C18  119.40  3.000
 6DY  N25  C21  N22  108.10  3.000
 6DY  N25  C21  N20  121.64  3.000
 6DY  N22  C21  N20  130.26  3.000
 6DY  C26  C23  N24  122.47  3.000
 6DY  C26  C23  N22  121.10  3.000
 6DY  N24  C23  N22  116.42  3.000
 6DY  H7   C18  C19  119.74  3.000
 6DY  H7   C18  C17  120.02  3.000
 6DY  C19  C18  C17  120.25  3.000
 6DY  H8   C19  C14  119.93  3.000
 6DY  H8   C19  C18  119.12  3.000
 6DY  C14  C19  C18  120.95  3.000
 6DY  H9   C16  C17  120.13  3.000
 6DY  H9   C16  C15  119.78  3.000
 6DY  C17  C16  C15  120.09  3.000
 6DY  H11  C12  H10  106.91  3.000
 6DY  H11  C12  C11  110.25  3.000
 6DY  H10  C12  C11  110.11  3.000
 6DY  H11  C12  C13  109.33  3.000
 6DY  H10  C12  C13  109.04  3.000
 6DY  C11  C12  C13  111.11  3.000
 6DY  C11  C14  C19  121.07  3.000
 6DY  C19  C14  C15  118.19  3.000
 6DY  C11  C14  C15  120.74  3.000
 6DY  H12  C11  C14  107.64  3.000
 6DY  H12  C11  C12  107.47  3.000
 6DY  C14  C11  C12  112.51  3.000
 6DY  H12  C11  C10  107.56  3.000
 6DY  C12  C11  C10  109.27  3.000
 6DY  C14  C11  C10  112.15  3.000
 6DY  N25  C02  N03  118.62  3.000
 6DY  N25  C02  N01  118.57  3.000
 6DY  N03  C02  N01  122.82  3.000
 6DY  C04  N03  C02  118.01  3.000
 6DY  N20  C04  N05  117.04  3.000
 6DY  N20  C04  N03  126.54  3.000
 6DY  N05  C04  N03  116.41  3.000
 6DY  H15  N05  C06  118.89  3.000
 6DY  H15  N05  C04  116.23  3.000
 6DY  C06  N05  C04  124.77  3.000
 6DY  H17  C06  H16  107.06  3.000
 6DY  H17  C06  C07  108.95  3.000
 6DY  H16  C06  C07  110.92  3.000
 6DY  H17  C06  N05  110.10  3.000
 6DY  H16  C06  N05  110.25  3.000
 6DY  C07  C06  N05  109.52  3.000
 6DY  C09  N08  C07  112.56  3.000
 6DY  C07  N08  C13  112.62  3.000
 6DY  C09  N08  C13  110.95  3.000
 6DY  H22  C09  H21  106.30  3.000
 6DY  H22  C09  N08  111.16  3.000
 6DY  H21  C09  N08  109.53  3.000
 6DY  H22  C09  C10  109.44  3.000
 6DY  H21  C09  C10  109.02  3.000
 6DY  N08  C09  C10  111.25  3.000
 6DY  C04  N20  C21  114.38  3.000
 6DY  C23  N22  C21  103.31  3.000
 6DY  N25  N24  C23  101.06  3.000
 6DY  N24  N25  C02  128.08  3.000
 6DY  N24  N25  C21  111.11  3.000
 6DY  C02  N25  C21  120.81  3.000
 6DY  O30  C26  C27  110.21  3.000
 6DY  O30  C26  C23  118.29  3.000
 6DY  C27  C26  C23  131.51  3.000
 6DY  H23  C27  C28  127.69  3.000
 6DY  H23  C27  C26  126.33  3.000
 6DY  C28  C27  C26  105.97  3.000
 6DY  H24  C28  C29  126.52  3.000
 6DY  H24  C28  C27  127.49  3.000
 6DY  C29  C28  C27  105.99  3.000
 6DY  H25  C29  O30  116.63  3.000
 6DY  H25  C29  C28  132.89  3.000
 6DY  O30  C29  C28  110.48  3.000
 6DY  C29  O30  C26  107.35  3.000
 6DY  H19  C07  H18  106.38  3.000
 6DY  H19  C07  N08  112.18  3.000
 6DY  H18  C07  N08  108.73  3.000
 6DY  H19  C07  C06  110.03  3.000
 6DY  H18  C07  C06  108.16  3.000
 6DY  N08  C07  C06  111.16  3.000
 6DY  H14  N01  H13  118.76  3.000
 6DY  H14  N01  C02  119.49  3.000
 6DY  H13  N01  C02  121.51  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
 6DY  CONST_01  C18  C17  C16  C15    0.00   0.0  0
 6DY  CONST_02  C18  C19  C14  C15    0.00   0.0  0
 6DY  CONST_03  C14  C15  C16  C17    0.00   0.0  0
 6DY  CONST_04  C14  C19  C18  C17    0.00   0.0  0
 6DY  CONST_05  N03  C04  N20  C21    0.00   0.0  0
 6DY  CONST_06  N24  C23  N22  C21    0.00   0.0  0
 6DY  CONST_07  C26  C23  N22  C21  180.00   0.0  0
 6DY  CONST_08  N03  C02  N25  C21    0.00   0.0  0
 6DY  CONST_09  C23  N24  N25  C21    0.00   0.0  0
 6DY  CONST_10  N20  C21  N22  C23  180.00   0.0  0
 6DY  CONST_11  N25  C21  N22  C23    0.00   0.0  0
 6DY  CONST_12  C02  N25  N24  C23  180.00   0.0  0
 6DY  CONST_13  C28  C27  C26  C23  180.00   0.0  0
 6DY  CONST_14  C29  O30  C26  C23  180.00   0.0  0
 6DY  CONST_15  C16  C15  C14  C19    0.00   0.0  0
 6DY  CONST_16  C16  C17  C18  C19    0.00   0.0  0
 6DY  CONST_17  N20  C04  N03  C02    0.00   0.0  0
 6DY  CONST_18  N20  C21  N25  C02    0.00   0.0  0
 6DY  CONST_19  N22  C21  N25  C02  180.00   0.0  0
 6DY  CONST_20  N24  N25  C02  N03  180.00   0.0  0
 6DY  CONST_21  N22  C21  N20  C04  180.00   0.0  0
 6DY  CONST_22  N25  C21  N20  C04    0.00   0.0  0
 6DY  CONST_23  N25  C02  N03  C04    0.00   0.0  0
 6DY  CONST_24  N24  N25  C21  N20  180.00   0.0  0
 6DY  CONST_25  N24  N25  C21  N22    0.00   0.0  0
 6DY  CONST_26  N25  N24  C23  N22    0.00   0.0  0
 6DY  CONST_27  C27  C26  C23  N22    0.00   0.0  0
 6DY  CONST_28  O30  C26  C23  N22  180.00   0.0  0
 6DY  CONST_29  C27  C26  C23  N24  180.00   0.0  0
 6DY  CONST_30  O30  C26  C23  N24    0.00   0.0  0
 6DY  CONST_31  C26  C23  N24  N25  180.00   0.0  0
 6DY  CONST_32  C29  C28  C27  C26    0.00   0.0  0
 6DY  CONST_33  C28  C29  O30  C26    0.00   0.0  0
 6DY  CONST_34  C29  O30  C26  C27    0.00   0.0  0
 6DY  CONST_35  O30  C29  C28  C27    0.00   0.0  0
 6DY  CONST_36  O30  C26  C27  C28    0.00   0.0  0
 6DY  CONST_37  C11  C14  C19  C18  180.00   0.0  0
 6DY  CONST_38  C11  C14  C15  C16  180.00   0.0  0
 6DY  CONST_39  N05  C04  N20  C21  180.00   0.0  0
 6DY  CONST_40  N01  C02  N25  C21  180.00   0.0  0
 6DY  CONST_41  C04  N03  C02  N01  180.00   0.0  0
 6DY  CONST_42  N24  N25  C02  N01    0.00   0.0  0
 6DY  CONST_43  N05  C04  N03  C02  180.00   0.0  0
 6DY  CONST_44  H6   C17  C16  C15  180.00   0.0  0
 6DY  CONST_45  H8   C19  C14  C15  180.00   0.0  0
 6DY  CONST_46  H5   C15  C16  C17  180.00   0.0  0
 6DY  CONST_47  H23  C27  C26  C23    0.00   0.0  0
 6DY  CONST_48  H9   C16  C17  C18  180.00   0.0  0
 6DY  CONST_49  H7   C18  C17  C16  180.00   0.0  0
 6DY  CONST_50  H24  C28  C27  C26  180.00   0.0  0
 6DY  CONST_51  H25  C29  O30  C26  180.00   0.0  0
 6DY  CONST_52  C06  N05  C04  N03    0.00   0.0  0
 6DY  CONST_53  N20  C04  N05  C06  180.00   0.0  0
 6DY  CONST_54  H15  N05  C04  N03  180.00   0.0  0
 6DY  CONST_55  H13  N01  C02  N03  180.00   0.0  0
 6DY  CONST_56  H14  N01  C02  N03    0.00   0.0  0
 6DY  Var_01    C13  N08  C09  C10  -59.97  30.0  1
 6DY  Var_02    C09  N08  C13  C12   60.30  30.0  1
 6DY  Var_03    N08  C09  C10  C11   56.46  30.0  1
 6DY  Var_04    N08  C13  C12  C11  -57.23  30.0  1
 6DY  Var_05    C06  C07  N08  C13  152.44  30.0  1
 6DY  Var_06    C07  C06  N05  C04  170.45  30.0  1
 6DY  Var_07    N08  C07  C06  N05  179.23  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 6DY  chir_01  C11  C10  C14  C12  negativ

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
 6DY  plan-1  C23  0.020
 6DY  plan-1  C26  0.020
 6DY  plan-1  C27  0.020
 6DY  plan-1  C28  0.020
 6DY  plan-1  C29  0.020
 6DY  plan-1  O30  0.020
 6DY  plan-1  H23  0.020
 6DY  plan-1  H24  0.020
 6DY  plan-1  H25  0.020
 6DY  plan-2  C15  0.020
 6DY  plan-2  C17  0.020
 6DY  plan-2  C18  0.020
 6DY  plan-2  C19  0.020
 6DY  plan-2  C16  0.020
 6DY  plan-2  C14  0.020
 6DY  plan-2  C11  0.020
 6DY  plan-2  H5   0.020
 6DY  plan-2  H6   0.020
 6DY  plan-2  H7   0.020
 6DY  plan-2  H8   0.020
 6DY  plan-2  H9   0.020
 6DY  plan-3  C21  0.020
 6DY  plan-3  C23  0.020
 6DY  plan-3  C02  0.020
 6DY  plan-3  N03  0.020
 6DY  plan-3  C04  0.020
 6DY  plan-3  N05  0.020
 6DY  plan-3  N20  0.020
 6DY  plan-3  N22  0.020
 6DY  plan-3  N24  0.020
 6DY  plan-3  N25  0.020
 6DY  plan-3  C26  0.020
 6DY  plan-3  N01  0.020
 6DY  plan-4  C04  0.020
 6DY  plan-4  N05  0.020
 6DY  plan-4  C06  0.020
 6DY  plan-4  H15  0.020
 6DY  plan-5  C02  0.020
 6DY  plan-5  H13  0.020
 6DY  plan-5  H14  0.020
 6DY  plan-5  N01  0.020

