# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 19:30:34 2020
#   Inital geometry file: a 106 line input string
#   Ligand name: 2-(furan-2-yl)-N~5~-[2-(4-methylpiperazin-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: CN1CCN(CCNc2nc(N)n3nc(nc3n2)c4occc4)CC1
#
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
 6DZ  6DZ  2-(furan-2-yl)-N~5~-[2-(4-methylpiperazin-1-yl)ethyl][1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine  ligand  46  25  .  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_6DZ
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
 6DZ  N12  N  N     0  -0.530  -3.5309   1.1666  -0.4286
 6DZ  C13  C  CR5   0   0.294  -4.3610   0.1690  -0.0447
 6DZ  C20  C  CR15  0  -0.359  -6.5660   1.3866  -0.4670
 6DZ  C21  C  CR15  0  -0.329  -7.9138   0.9669  -0.2869
 6DZ  C22  C  CR15  0   0.003  -7.8497  -0.3010   0.1881
 6DZ  C24  C  CH2   0  -0.296   5.2831  -0.1210  -1.1501
 6DZ  N02  N  NT    0  -0.412   7.5536  -0.1082  -0.2595
 6DZ  C03  C  CH2   0  -0.283   7.0381   0.4051   0.9923
 6DZ  C04  C  CH2   0  -0.288   5.7730   1.2082   0.7602
 6DZ  N05  N  NT    0  -0.427   4.7672   0.3932   0.1055
 6DZ  C06  C  CH2   0  -0.305   3.5074   1.0879  -0.0495
 6DZ  C07  C  CH2   0  -0.255   2.3402   0.1117  -0.1265
 6DZ  N08  N  NH1   0  -0.658   1.1136   0.8475  -0.3368
 6DZ  C09  C  CR6   0   0.587  -0.1168   0.3612  -0.1573
 6DZ  N10  N  N     0  -0.530  -1.1344   1.1733  -0.4553
 6DZ  C11  C  CR56  0   0.602  -2.3303   0.6488  -0.2481
 6DZ  N14  N  N     0  -0.317  -3.7902  -0.9430   0.3651
 6DZ  N15  N  N     0  -0.424  -2.4836  -0.6276   0.2315
 6DZ  C16  C  CR6   0   0.744  -1.4027  -1.3993   0.5106
 6DZ  N17  N  NH2   0  -0.814  -1.5999  -2.6223   0.9685
 6DZ  N18  N  N     0  -0.520  -0.2071  -0.9005   0.3111
 6DZ  C19  C  CR5   0   0.337  -5.7929   0.3359  -0.0858
 6DZ  O23  O  O     0  -0.406  -6.5685  -0.6926   0.3130
 6DZ  C25  C  CH2   0  -0.281   6.5528  -0.9184  -0.9216
 6DZ  H1   H  HCR5  0   0.269  -6.2156   2.3388  -0.8299
 6DZ  H2   H  HCR5  0   0.272  -8.8088   1.5338  -0.4828
 6DZ  H3   H  HCR5  0   0.285  -8.6035  -1.0176   0.4708
 6DZ  H4   H  HCH2  0   0.240   4.5431  -0.7729  -1.6184
 6DZ  H5   H  HCH2  0   0.195   5.4881   0.6956  -1.8637
 6DZ  H6   H  HCH3  0   0.231   9.1762  -1.1587  -1.0457
 6DZ  H7   H  HCH3  0   0.231   9.5455  -0.1597   0.3597
 6DZ  H8   H  HCH3  0   0.190   8.7053  -1.7034   0.5716
 6DZ  H10  H  HCH2  0   0.188   6.8278  -0.4059   1.7120
 6DZ  H11  H  HCH2  0   0.235   7.7902   1.0510   1.4524
 6DZ  H12  H  HCH2  0   0.239   5.3860   1.5478   1.7234
 6DZ  H13  H  HCH2  0   0.192   6.0230   2.1085   0.1734
 6DZ  H15  H  HCH2  0   0.248   3.3546   1.7347   0.8177
 6DZ  H16  H  HCH2  0   0.207   3.5076   1.7462  -0.9352
 6DZ  H17  H  HCH2  0   0.236   2.4909  -0.6168  -0.9291
 6DZ  H18  H  HCH2  0   0.245   2.2812  -0.4468   0.8073
 6DZ  H19  H  HNH1  0   0.399   1.1677   1.7644  -0.7523
 6DZ  H20  H  HNH2  0   0.431  -2.5259  -2.9873   1.1183
 6DZ  H21  H  HNH2  0   0.426  -0.8078  -3.2042   1.1835
 6DZ  H22  H  HCH2  0   0.188   6.3082  -1.8270  -0.3431
 6DZ  H23  H  HCH2  0   0.235   6.9436  -1.2506  -1.8868
 6DZ  C01  C  CH3   0  -0.516   8.7964  -0.8202  -0.0804

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
 6DZ  C04  C03  single    1.516  0.020  1.516
 6DZ  C04  N05  single    1.451  0.020  1.451
 6DZ  C03  N02  single    1.448  0.020  1.448
 6DZ  N02  C01  single    1.443  0.020  1.443
 6DZ  N02  C25  single    1.448  0.020  1.448
 6DZ  C06  N05  single    1.447  0.020  1.447
 6DZ  C06  C07  single    1.524  0.020  1.524
 6DZ  N05  C24  single    1.452  0.020  1.452
 6DZ  C24  C25  single    1.517  0.020  1.517
 6DZ  N08  C07  single    1.446  0.020  1.446
 6DZ  N08  C09  single    1.335  0.020  1.335
 6DZ  C09  N10  aromatic  1.336  0.020  1.336
 6DZ  C09  N18  aromatic  1.349  0.020  1.349
 6DZ  N10  C11  aromatic  1.322  0.020  1.322
 6DZ  N18  C16  aromatic  1.311  0.020  1.311
 6DZ  C11  N12  aromatic  1.320  0.020  1.320
 6DZ  C11  N15  aromatic  1.372  0.020  1.372
 6DZ  N12  C13  aromatic  1.353  0.020  1.353
 6DZ  C16  N15  aromatic  1.357  0.020  1.357
 6DZ  C16  N17  single    1.321  0.020  1.321
 6DZ  N15  N14  aromatic  1.351  0.020  1.351
 6DZ  C13  N14  aromatic  1.315  0.020  1.315
 6DZ  C13  C19  single    1.442  0.020  1.442
 6DZ  C19  C20  aromatic  1.359  0.020  1.359
 6DZ  C19  O23  aromatic  1.348  0.020  1.348
 6DZ  C20  C21  aromatic  1.423  0.020  1.423
 6DZ  O23  C22  aromatic  1.346  0.020  1.346
 6DZ  C21  C22  aromatic  1.355  0.020  1.355
 6DZ  C20  H1   single    0.930  0.020  1.080
 6DZ  C21  H2   single    0.930  0.020  1.080
 6DZ  C22  H3   single    0.930  0.020  1.080
 6DZ  C24  H4   single    0.970  0.020  1.090
 6DZ  C24  H5   single    0.970  0.020  1.090
 6DZ  C01  H6   single    0.970  0.020  1.090
 6DZ  C01  H7   single    0.970  0.020  1.090
 6DZ  C01  H8   single    0.970  0.020  1.090
 6DZ  C03  H10  single    0.970  0.020  1.090
 6DZ  C03  H11  single    0.970  0.020  1.090
 6DZ  C04  H12  single    0.970  0.020  1.090
 6DZ  C04  H13  single    0.970  0.020  1.090
 6DZ  C06  H15  single    0.970  0.020  1.090
 6DZ  C06  H16  single    0.970  0.020  1.090
 6DZ  C07  H17  single    0.970  0.020  1.090
 6DZ  C07  H18  single    0.970  0.020  1.090
 6DZ  N08  H19  single    0.860  0.020  1.020
 6DZ  N17  H20  single    0.860  0.020  1.020
 6DZ  N17  H21  single    0.860  0.020  1.020
 6DZ  C25  H22  single    0.970  0.020  1.090
 6DZ  C25  H23  single    0.970  0.020  1.090

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
 6DZ  C11  N12  C13  103.30  3.000
 6DZ  C19  C13  N14  122.51  3.000
 6DZ  C19  C13  N12  121.04  3.000
 6DZ  N14  C13  N12  116.44  3.000
 6DZ  H1   C20  C19  126.35  3.000
 6DZ  H1   C20  C21  127.68  3.000
 6DZ  C19  C20  C21  105.98  3.000
 6DZ  H2   C21  C22  126.53  3.000
 6DZ  H2   C21  C20  127.49  3.000
 6DZ  C22  C21  C20  105.99  3.000
 6DZ  H3   C22  O23  116.62  3.000
 6DZ  H3   C22  C21  132.90  3.000
 6DZ  O23  C22  C21  110.48  3.000
 6DZ  H5   C24  H4   106.88  3.000
 6DZ  H5   C24  C25  109.33  3.000
 6DZ  H4   C24  C25  108.55  3.000
 6DZ  H5   C24  N05  111.30  3.000
 6DZ  H4   C24  N05  109.98  3.000
 6DZ  C25  C24  N05  110.70  3.000
 6DZ  C25  N02  C03  110.35  3.000
 6DZ  C25  N02  C01  112.08  3.000
 6DZ  C03  N02  C01  111.97  3.000
 6DZ  H11  C03  H10  106.89  3.000
 6DZ  H11  C03  C04  109.00  3.000
 6DZ  H10  C03  C04  109.25  3.000
 6DZ  H11  C03  N02  109.18  3.000
 6DZ  H10  C03  N02  111.77  3.000
 6DZ  C04  C03  N02  110.64  3.000
 6DZ  H13  C04  H12  107.19  3.000
 6DZ  H13  C04  N05  112.06  3.000
 6DZ  H12  C04  N05  109.09  3.000
 6DZ  H13  C04  C03  108.93  3.000
 6DZ  H12  C04  C03  108.98  3.000
 6DZ  N05  C04  C03  110.48  3.000
 6DZ  C06  N05  C04  112.47  3.000
 6DZ  C06  N05  C24  112.76  3.000
 6DZ  C04  N05  C24  110.06  3.000
 6DZ  H16  C06  H15  106.50  3.000
 6DZ  H16  C06  C07  109.99  3.000
 6DZ  H15  C06  C07  108.20  3.000
 6DZ  H16  C06  N05  111.85  3.000
 6DZ  H15  C06  N05  108.72  3.000
 6DZ  C07  C06  N05  111.39  3.000
 6DZ  H18  C07  H17  107.15  3.000
 6DZ  H18  C07  N08  109.85  3.000
 6DZ  H17  C07  N08  110.42  3.000
 6DZ  H18  C07  C06  109.06  3.000
 6DZ  H17  C07  C06  110.98  3.000
 6DZ  N08  C07  C06  109.34  3.000
 6DZ  H19  N08  C09  115.86  3.000
 6DZ  H19  N08  C07  118.51  3.000
 6DZ  C09  N08  C07  125.23  3.000
 6DZ  N18  C09  N10  126.53  3.000
 6DZ  N18  C09  N08  116.69  3.000
 6DZ  N10  C09  N08  116.78  3.000
 6DZ  C11  N10  C09  114.39  3.000
 6DZ  N15  C11  N10  121.66  3.000
 6DZ  N15  C11  N12  108.12  3.000
 6DZ  N10  C11  N12  130.22  3.000
 6DZ  N15  N14  C13  101.04  3.000
 6DZ  C16  N15  N14  128.12  3.000
 6DZ  N14  N15  C11  111.09  3.000
 6DZ  C16  N15  C11  120.79  3.000
 6DZ  N18  C16  N17  122.78  3.000
 6DZ  N17  C16  N15  118.61  3.000
 6DZ  N18  C16  N15  118.61  3.000
 6DZ  H21  N17  H20  118.87  3.000
 6DZ  H21  N17  C16  119.48  3.000
 6DZ  H20  N17  C16  121.65  3.000
 6DZ  C16  N18  C09  118.03  3.000
 6DZ  O23  C19  C20  110.21  3.000
 6DZ  O23  C19  C13  118.32  3.000
 6DZ  C20  C19  C13  131.47  3.000
 6DZ  C19  O23  C22  107.35  3.000
 6DZ  H23  C25  H22  106.95  3.000
 6DZ  H23  C25  N02  109.07  3.000
 6DZ  H22  C25  N02  111.95  3.000
 6DZ  H23  C25  C24  109.03  3.000
 6DZ  H22  C25  C24  109.03  3.000
 6DZ  N02  C25  C24  110.69  3.000
 6DZ  H8   C01  H7   107.65  3.000
 6DZ  H8   C01  H6   107.68  3.000
 6DZ  H7   C01  H6   107.80  3.000
 6DZ  H8   C01  N02  113.43  3.000
 6DZ  H7   C01  N02  110.03  3.000
 6DZ  H6   C01  N02  110.05  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
 6DZ  CONST_01  C09  N10  C11  N12   180.00   0.0  0
 6DZ  CONST_02  C16  N15  C11  N12   180.00   0.0  0
 6DZ  CONST_03  N14  N15  C11  N12     0.00   0.0  0
 6DZ  CONST_04  N15  N14  C13  N12     0.00   0.0  0
 6DZ  CONST_05  C20  C19  C13  N12     0.00   0.0  0
 6DZ  CONST_06  O23  C19  C13  N12   180.00   0.0  0
 6DZ  CONST_07  N10  C11  N12  C13   180.00   0.0  0
 6DZ  CONST_08  N15  C11  N12  C13     0.00   0.0  0
 6DZ  CONST_09  C11  N15  N14  C13     0.00   0.0  0
 6DZ  CONST_10  C16  N15  N14  C13   180.00   0.0  0
 6DZ  CONST_11  C21  C20  C19  C13   180.00   0.0  0
 6DZ  CONST_12  C22  O23  C19  C13   180.00   0.0  0
 6DZ  CONST_13  N14  C13  C19  C20   180.00   0.0  0
 6DZ  CONST_14  C22  O23  C19  C20     0.00   0.0  0
 6DZ  CONST_15  O23  C22  C21  C20     0.00   0.0  0
 6DZ  CONST_16  O23  C19  C20  C21     0.00   0.0  0
 6DZ  CONST_17  C19  O23  C22  C21     0.00   0.0  0
 6DZ  CONST_18  C19  C20  C21  C22     0.00   0.0  0
 6DZ  CONST_19  N15  C11  N10  C09     0.00   0.0  0
 6DZ  CONST_20  N15  C16  N18  C09     0.00   0.0  0
 6DZ  CONST_21  C16  N18  C09  N10     0.00   0.0  0
 6DZ  CONST_22  C16  N15  C11  N10     0.00   0.0  0
 6DZ  CONST_23  N14  N15  C11  N10   180.00   0.0  0
 6DZ  CONST_24  N18  C09  N10  C11     0.00   0.0  0
 6DZ  CONST_25  N14  C13  N12  C11     0.00   0.0  0
 6DZ  CONST_26  C19  C13  N12  C11   180.00   0.0  0
 6DZ  CONST_27  N18  C16  N15  C11     0.00   0.0  0
 6DZ  CONST_28  N18  C16  N15  N14   180.00   0.0  0
 6DZ  CONST_29  O23  C19  C13  N14     0.00   0.0  0
 6DZ  CONST_30  C19  C13  N14  N15   180.00   0.0  0
 6DZ  CONST_31  C11  N10  C09  N08   180.00   0.0  0
 6DZ  CONST_32  C16  N18  C09  N08   180.00   0.0  0
 6DZ  CONST_33  N17  C16  N18  C09   180.00   0.0  0
 6DZ  CONST_34  N17  C16  N15  C11   180.00   0.0  0
 6DZ  CONST_35  N17  C16  N15  N14     0.00   0.0  0
 6DZ  CONST_36  H1   C20  C19  C13     0.00   0.0  0
 6DZ  CONST_37  H3   C22  C21  C20   180.00   0.0  0
 6DZ  CONST_38  H2   C21  C20  C19   180.00   0.0  0
 6DZ  CONST_39  N10  C09  N08  C07   180.00   0.0  0
 6DZ  CONST_40  N18  C09  N08  C07     0.00   0.0  0
 6DZ  CONST_41  H19  N08  C09  N10     0.00   0.0  0
 6DZ  CONST_42  H20  N17  C16  N15     0.00   0.0  0
 6DZ  CONST_43  H21  N17  C16  N15   180.00   0.0  0
 6DZ  Var_01    C03  C04  N05  C24   -57.58  30.0  1
 6DZ  Var_02    C03  N02  C25  C24    57.05  30.0  1
 6DZ  Var_03    N05  C04  C03  N02    57.90  30.0  1
 6DZ  Var_04    N05  C24  C25  N02   -57.28  30.0  1
 6DZ  Var_05    C25  N02  C03  C04   -57.39  30.0  1
 6DZ  Var_06    C25  C24  N05  C04    57.34  30.0  1
 6DZ  Var_07    C07  C06  N05  C24    80.65  30.0  1
 6DZ  Var_08    H6   C01  N02  C03  -177.78  30.0  3
 6DZ  Var_09    N08  C07  C06  N05  -177.62  30.0  3
 6DZ  Var_10    C09  N08  C07  C06  -164.18  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
 6DZ  plan-1  C13  0.020
 6DZ  plan-1  C20  0.020
 6DZ  plan-1  C21  0.020
 6DZ  plan-1  C22  0.020
 6DZ  plan-1  C19  0.020
 6DZ  plan-1  O23  0.020
 6DZ  plan-1  H1   0.020
 6DZ  plan-1  H2   0.020
 6DZ  plan-1  H3   0.020
 6DZ  plan-2  N12  0.020
 6DZ  plan-2  C13  0.020
 6DZ  plan-2  N08  0.020
 6DZ  plan-2  C09  0.020
 6DZ  plan-2  N10  0.020
 6DZ  plan-2  C11  0.020
 6DZ  plan-2  N14  0.020
 6DZ  plan-2  N15  0.020
 6DZ  plan-2  C16  0.020
 6DZ  plan-2  N17  0.020
 6DZ  plan-2  N18  0.020
 6DZ  plan-2  C19  0.020
 6DZ  plan-3  C07  0.020
 6DZ  plan-3  N08  0.020
 6DZ  plan-3  C09  0.020
 6DZ  plan-3  H19  0.020
 6DZ  plan-4  C16  0.020
 6DZ  plan-4  N17  0.020
 6DZ  plan-4  H20  0.020
 6DZ  plan-4  H21  0.020

