# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jun  9 04:17:07 2020
#   Inital geometry file: a 98 line input string
#   Ligand name: 4-{2-[(7-amino-2-furan-2-yl[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino]ethyl}phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nc(NCCc2ccc(O)cc2)nc3nc(nn13)c4occc4
#
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
 ZMA  ZMA  4-{2-[(7-amino-2-furan-2-yl[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino]ethyl}phenol  ligand  40  25  .  2022-07-22  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_ZMA
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
 ZMA  C1    C  CR16  0  -0.291  -5.5517   0.5462   1.2613
 ZMA  C2    C  CR16  0  -0.323  -6.7644  -0.1218   1.3136
 ZMA  C3    C  CR6   0   0.338  -7.4113  -0.4803   0.1331
 ZMA  O4    O  OH1   0  -0.634  -8.5920  -1.1261   0.2307
 ZMA  C5    C  CR16  0  -0.369  -6.8268  -0.1586  -1.0886
 ZMA  C6    C  CR16  0  -0.292  -5.6112   0.5099  -1.1205
 ZMA  C7    C  CR6   0   0.100  -4.9516   0.8767   0.0481
 ZMA  C8    C  CH2   0  -0.560  -3.6166   1.5653   0.0045
 ZMA  C9    C  CH2   0  -0.228  -2.4764   0.5523   0.0045
 ZMA  N10   N  NH1   0  -0.659  -1.2043   1.2408  -0.0196
 ZMA  C11   C  CR6   0   0.586  -0.0129   0.6398  -0.0135
 ZMA  N12   N  N     0  -0.529   1.0646   1.4285  -0.0052
 ZMA  N13   N  N     0  -0.520  -0.0223  -0.7094  -0.0168
 ZMA  C14   C  CR6   0   0.745   1.1310  -1.3322  -0.0142
 ZMA  N15   N  NH2   0  -0.815   1.2348  -2.6489  -0.0139
 ZMA  N16   N  N     0  -0.424   2.2688  -0.5925  -0.0064
 ZMA  N17   N  N     0  -0.317   3.5467  -1.0297  -0.0033
 ZMA  C18   C  CR56  0   0.602   2.2162   0.7786  -0.0025
 ZMA  N19   N  N     0  -0.530   3.4540   1.2371   0.0034
 ZMA  C20   C  CR5   0   0.294   4.2032   0.1101   0.0027
 ZMA  C21   C  CR5   0   0.337   5.6441   0.1729   0.0092
 ZMA  C22   C  CR15  0  -0.359   6.5012   1.2277   0.0235
 ZMA  C23   C  CR15  0  -0.329   7.8101   0.6686   0.0261
 ZMA  C24   C  CR15  0   0.003   7.6415  -0.6763   0.0137
 ZMA  O25   O  O     0  -0.406   6.3325  -0.9866   0.0033
 ZMA  H1    H  HCR6  0   0.249  -5.0662   0.8192   2.1910
 ZMA  H2    H  HCR6  0   0.261  -7.2145  -0.3617   2.2690
 ZMA  HO4   H  HOH1  0   0.473  -8.9475  -1.3089  -0.6459
 ZMA  H5    H  HCR6  0   0.269  -7.3197  -0.4229  -2.0175
 ZMA  H6    H  HCR6  0   0.252  -5.1743   0.7525  -2.0821
 ZMA  H8    H  HCH2  0   0.257  -3.5458   2.1913  -0.8891
 ZMA  H8A   H  HCH2  0   0.256  -3.5093   2.2289   0.8669
 ZMA  H9    H  HCH2  0   0.239  -2.5481  -0.0820   0.8924
 ZMA  H9A   H  HCH2  0   0.240  -2.5681  -0.1056  -0.8636
 ZMA  HN10  H  HNH1  0   0.402  -1.1963   2.2481  -0.0044
 ZMA  HN15  H  HNH2  0   0.426   0.4023  -3.2127  -0.0401
 ZMA  HN1A  H  HNH2  0   0.430   2.1312  -3.1062  -0.0325
 ZMA  H22   H  HCR5  0   0.269   6.2308   2.2708   0.0311
 ZMA  H23   H  HCR5  0   0.271   8.7489   1.1974   0.0368
 ZMA  H24   H  HCR5  0   0.285   8.3335  -1.5025   0.0109

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
 ZMA  C7   C1    aromatic  1.393  0.020  1.393
 ZMA  C1   C2    aromatic  1.386  0.020  1.386
 ZMA  C1   H1    single    0.930  0.020  1.080
 ZMA  C2   C3    aromatic  1.393  0.020  1.393
 ZMA  C2   H2    single    0.930  0.020  1.080
 ZMA  C5   C3    aromatic  1.392  0.020  1.392
 ZMA  C3   O4    single    1.349  0.020  1.349
 ZMA  O4   HO4   single    0.850  0.020  0.980
 ZMA  C6   C5    aromatic  1.388  0.020  1.388
 ZMA  C5   H5    single    0.930  0.020  1.080
 ZMA  C7   C6    aromatic  1.391  0.020  1.391
 ZMA  C6   H6    single    0.930  0.020  1.080
 ZMA  C8   C7    single    1.503  0.020  1.503
 ZMA  C9   C8    single    1.525  0.020  1.525
 ZMA  C8   H8    single    0.970  0.020  1.090
 ZMA  C8   H8A   single    0.970  0.020  1.090
 ZMA  N10  C9    single    1.447  0.020  1.447
 ZMA  C9   H9    single    0.970  0.020  1.090
 ZMA  C9   H9A   single    0.970  0.020  1.090
 ZMA  C11  N10   single    1.334  0.020  1.334
 ZMA  N10  HN10  single    0.860  0.020  1.020
 ZMA  N12  C11   aromatic  1.335  0.020  1.335
 ZMA  C11  N13   aromatic  1.349  0.020  1.349
 ZMA  C18  N12   aromatic  1.322  0.020  1.322
 ZMA  C14  N13   aromatic  1.311  0.020  1.311
 ZMA  N16  C14   aromatic  1.357  0.020  1.357
 ZMA  C14  N15   single    1.321  0.020  1.321
 ZMA  N15  HN15  single    0.860  0.020  1.020
 ZMA  N15  HN1A  single    0.860  0.020  1.020
 ZMA  N17  N16   aromatic  1.351  0.020  1.351
 ZMA  C18  N16   aromatic  1.372  0.020  1.372
 ZMA  C20  N17   aromatic  1.315  0.020  1.315
 ZMA  N19  C18   aromatic  1.320  0.020  1.320
 ZMA  C20  N19   aromatic  1.353  0.020  1.353
 ZMA  C21  C20   single    1.442  0.020  1.442
 ZMA  C22  C21   aromatic  1.359  0.020  1.359
 ZMA  O25  C21   aromatic  1.348  0.020  1.348
 ZMA  C23  C22   aromatic  1.423  0.020  1.423
 ZMA  C22  H22   single    0.930  0.020  1.080
 ZMA  C23  C24   aromatic  1.355  0.020  1.355
 ZMA  C23  H23   single    0.930  0.020  1.080
 ZMA  C24  O25   aromatic  1.345  0.020  1.345
 ZMA  C24  H24   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
 ZMA  H1    C1   C7    119.63  3.000
 ZMA  H1    C1   C2    118.76  3.000
 ZMA  C7    C1   C2    121.62  3.000
 ZMA  H2    C2   C3    119.84  3.000
 ZMA  H2    C2   C1    120.26  3.000
 ZMA  C3    C2   C1    119.90  3.000
 ZMA  C5    C3   O4    122.79  3.000
 ZMA  O4    C3   C2    117.92  3.000
 ZMA  C5    C3   C2    119.29  3.000
 ZMA  HO4   O4   C3    110.35  3.000
 ZMA  H5    C5   C6    119.73  3.000
 ZMA  H5    C5   C3    120.31  3.000
 ZMA  C6    C5   C3    119.96  3.000
 ZMA  H6    C6   C7    119.68  3.000
 ZMA  H6    C6   C5    118.78  3.000
 ZMA  C7    C6   C5    121.54  3.000
 ZMA  C8    C7   C6    121.18  3.000
 ZMA  C8    C7   C1    121.10  3.000
 ZMA  C6    C7   C1    117.69  3.000
 ZMA  H8A   C8   H8    106.91  3.000
 ZMA  H8A   C8   C9    109.26  3.000
 ZMA  H8    C8   C9    109.38  3.000
 ZMA  H8A   C8   C7    110.02  3.000
 ZMA  H8    C8   C7    110.09  3.000
 ZMA  C9    C8   C7    111.08  3.000
 ZMA  H9A   C9   H9    106.87  3.000
 ZMA  H9A   C9   N10   110.30  3.000
 ZMA  H9    C9   N10   110.31  3.000
 ZMA  H9A   C9   C8    109.70  3.000
 ZMA  H9    C9   C8    109.65  3.000
 ZMA  N10   C9   C8    109.95  3.000
 ZMA  HN10  N10  C11   116.30  3.000
 ZMA  HN10  N10  C9    118.86  3.000
 ZMA  C11   N10  C9    124.80  3.000
 ZMA  N13   C11  N12   126.60  3.000
 ZMA  N13   C11  N10   116.37  3.000
 ZMA  N12   C11  N10   117.03  3.000
 ZMA  C18   N12  C11   114.36  3.000
 ZMA  C14   N13  C11   117.97  3.000
 ZMA  N16   C14  N15   118.52  3.000
 ZMA  N15   C14  N13   122.88  3.000
 ZMA  N16   C14  N13   118.61  3.000
 ZMA  HN1A  N15  HN15  118.82  3.000
 ZMA  HN1A  N15  C14   121.53  3.000
 ZMA  HN15  N15  C14   119.58  3.000
 ZMA  C18   N16  N17   111.08  3.000
 ZMA  C18   N16  C14   120.83  3.000
 ZMA  N17   N16  C14   128.09  3.000
 ZMA  C20   N17  N16   101.06  3.000
 ZMA  N19   C18  N16   108.13  3.000
 ZMA  N19   C18  N12   130.24  3.000
 ZMA  N16   C18  N12   121.64  3.000
 ZMA  C20   N19  C18   103.29  3.000
 ZMA  C21   C20  N19   121.12  3.000
 ZMA  C21   C20  N17   122.44  3.000
 ZMA  N19   C20  N17   116.44  3.000
 ZMA  O25   C21  C22   110.21  3.000
 ZMA  O25   C21  C20   118.20  3.000
 ZMA  C22   C21  C20   131.59  3.000
 ZMA  H22   C22  C23   127.66  3.000
 ZMA  H22   C22  C21   126.38  3.000
 ZMA  C23   C22  C21   105.96  3.000
 ZMA  H23   C23  C24   126.54  3.000
 ZMA  H23   C23  C22   127.48  3.000
 ZMA  C24   C23  C22   105.99  3.000
 ZMA  H24   C24  O25   116.61  3.000
 ZMA  H24   C24  C23   132.91  3.000
 ZMA  O25   C24  C23   110.48  3.000
 ZMA  C24   O25  C21   107.36  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
 ZMA  CONST_01  C5    C6   C7   C1      0.00   0.0  0
 ZMA  CONST_02  C5    C3   C2   C1      0.00   0.0  0
 ZMA  CONST_03  C6    C7   C1   C2      0.00   0.0  0
 ZMA  CONST_04  C6    C5   C3   C2      0.00   0.0  0
 ZMA  CONST_05  C7    C1   C2   C3      0.00   0.0  0
 ZMA  CONST_06  C7    C6   C5   C3      0.00   0.0  0
 ZMA  CONST_07  N16   C18  N12  C11     0.00   0.0  0
 ZMA  CONST_08  N19   C18  N12  C11   180.00   0.0  0
 ZMA  CONST_09  N16   C14  N13  C11     0.00   0.0  0
 ZMA  CONST_10  C14   N13  C11  N12     0.00   0.0  0
 ZMA  CONST_11  C14   N16  C18  N12     0.00   0.0  0
 ZMA  CONST_12  N17   N16  C18  N12   180.00   0.0  0
 ZMA  CONST_13  C20   N19  C18  N12   180.00   0.0  0
 ZMA  CONST_14  C18   N12  C11  N13     0.00   0.0  0
 ZMA  CONST_15  N17   N16  C14  N13   180.00   0.0  0
 ZMA  CONST_16  C18   N16  C14  N13     0.00   0.0  0
 ZMA  CONST_17  C20   N17  N16  C14   180.00   0.0  0
 ZMA  CONST_18  N19   C18  N16  C14   180.00   0.0  0
 ZMA  CONST_19  N19   C20  N17  N16     0.00   0.0  0
 ZMA  CONST_20  C21   C20  N17  N16   180.00   0.0  0
 ZMA  CONST_21  C20   N19  C18  N16     0.00   0.0  0
 ZMA  CONST_22  N19   C18  N16  N17     0.00   0.0  0
 ZMA  CONST_23  C18   N19  C20  N17     0.00   0.0  0
 ZMA  CONST_24  C22   C21  C20  N17   180.00   0.0  0
 ZMA  CONST_25  O25   C21  C20  N17     0.00   0.0  0
 ZMA  CONST_26  C20   N17  N16  C18     0.00   0.0  0
 ZMA  CONST_27  C21   C20  N19  C18   180.00   0.0  0
 ZMA  CONST_28  C22   C21  C20  N19     0.00   0.0  0
 ZMA  CONST_29  O25   C21  C20  N19   180.00   0.0  0
 ZMA  CONST_30  C23   C22  C21  C20   180.00   0.0  0
 ZMA  CONST_31  C24   O25  C21  C20   180.00   0.0  0
 ZMA  CONST_32  C24   C23  C22  C21     0.00   0.0  0
 ZMA  CONST_33  C23   C24  O25  C21     0.00   0.0  0
 ZMA  CONST_34  C24   O25  C21  C22     0.00   0.0  0
 ZMA  CONST_35  O25   C24  C23  C22     0.00   0.0  0
 ZMA  CONST_36  O25   C21  C22  C23     0.00   0.0  0
 ZMA  CONST_37  O4    C3   C2   C1    180.00   0.0  0
 ZMA  CONST_38  C8    C7   C1   C2    180.00   0.0  0
 ZMA  CONST_39  C6    C5   C3   O4    180.00   0.0  0
 ZMA  CONST_40  C8    C7   C6   C5    180.00   0.0  0
 ZMA  CONST_41  C18   N12  C11  N10   180.00   0.0  0
 ZMA  CONST_42  C14   N13  C11  N10   180.00   0.0  0
 ZMA  CONST_43  N15   C14  N13  C11   180.00   0.0  0
 ZMA  CONST_44  N17   N16  C14  N15     0.00   0.0  0
 ZMA  CONST_45  C18   N16  C14  N15   180.00   0.0  0
 ZMA  CONST_46  H6    C6   C7   C1    180.00   0.0  0
 ZMA  CONST_47  H5    C5   C3   C2    180.00   0.0  0
 ZMA  CONST_48  H1    C1   C2   C3    180.00   0.0  0
 ZMA  CONST_49  H2    C2   C3   C5    180.00   0.0  0
 ZMA  CONST_50  H22   C22  C21  C20     0.00   0.0  0
 ZMA  CONST_51  H23   C23  C22  C21   180.00   0.0  0
 ZMA  CONST_52  H24   C24  O25  C21   180.00   0.0  0
 ZMA  CONST_53  N12   C11  N10  C9    180.00   0.0  0
 ZMA  CONST_54  N13   C11  N10  C9      0.00   0.0  0
 ZMA  CONST_55  HN10  N10  C11  N12     0.00   0.0  0
 ZMA  CONST_56  HN15  N15  C14  N13     0.00   0.0  0
 ZMA  CONST_57  HN1A  N15  C14  N13   180.00   0.0  0
 ZMA  Var_01    C9    C8   C7   C1     88.47  30.0  2
 ZMA  Var_02    N10   C9   C8   C7   -179.24  30.0  1
 ZMA  Var_03    C11   N10  C9   C8    179.36  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
 ZMA  plan-1  C20   0.020
 ZMA  plan-1  C21   0.020
 ZMA  plan-1  C22   0.020
 ZMA  plan-1  C23   0.020
 ZMA  plan-1  C24   0.020
 ZMA  plan-1  O25   0.020
 ZMA  plan-1  H22   0.020
 ZMA  plan-1  H23   0.020
 ZMA  plan-1  H24   0.020
 ZMA  plan-2  C1    0.020
 ZMA  plan-2  C2    0.020
 ZMA  plan-2  C3    0.020
 ZMA  plan-2  O4    0.020
 ZMA  plan-2  C5    0.020
 ZMA  plan-2  C6    0.020
 ZMA  plan-2  C7    0.020
 ZMA  plan-2  C8    0.020
 ZMA  plan-2  H1    0.020
 ZMA  plan-2  H2    0.020
 ZMA  plan-2  H5    0.020
 ZMA  plan-2  H6    0.020
 ZMA  plan-3  N10   0.020
 ZMA  plan-3  C11   0.020
 ZMA  plan-3  N12   0.020
 ZMA  plan-3  N13   0.020
 ZMA  plan-3  C14   0.020
 ZMA  plan-3  N15   0.020
 ZMA  plan-3  N16   0.020
 ZMA  plan-3  N17   0.020
 ZMA  plan-3  C18   0.020
 ZMA  plan-3  N19   0.020
 ZMA  plan-3  C20   0.020
 ZMA  plan-3  C21   0.020
 ZMA  plan-4  C9    0.020
 ZMA  plan-4  N10   0.020
 ZMA  plan-4  C11   0.020
 ZMA  plan-4  HN10  0.020
 ZMA  plan-5  C14   0.020
 ZMA  plan-5  N15   0.020
 ZMA  plan-5  HN15  0.020
 ZMA  plan-5  HN1A  0.020

