# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 05:42:27 2020
#   Inital geometry file: a 93 line input string
#   Ligand name: 5-(1,3-benzodioxol-5-ylmethyl)[1,2,4]triazolo[1,5-c]quinazolin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nn2c(Cc3ccc4OCOc4c3)nc5ccccc5c2n1
#
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
 TV2  TV2  5-(1,3-benzodioxol-5-ylmethyl)[1,2,4]triazolo[1,5-c]quinazolin-2-amine  ligand  37  24  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_TV2
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
 TV2  N5    N  NH2   0  -0.850   4.7548   2.9685  -0.3032
 TV2  C17   C  CR5   0   0.515   3.8416   1.9780  -0.1752
 TV2  N3    N  N     0  -0.328   2.5446   2.2059  -0.0646
 TV2  N1    N  N     0  -0.426   2.0420   0.9536  -0.0280
 TV2  C7    C  CR56  0   0.575   3.0487   0.0454  -0.1126
 TV2  N4    N  N     0  -0.506   4.1994   0.6685  -0.2077
 TV2  C8    C  CR6   0   0.503   0.7215   0.6144   0.0855
 TV2  N2    N  N     0  -0.451   0.3694  -0.6208   0.1151
 TV2  C4    C  CR66  0   0.212   1.3189  -1.6077   0.0297
 TV2  C3    C  CR16  0  -0.306   0.9025  -2.9483   0.0602
 TV2  C2    C  CR16  0  -0.242   1.8279  -3.9625  -0.0236
 TV2  C1    C  CR16  0  -0.259   3.1969  -3.6767  -0.1391
 TV2  C6    C  CR16  0  -0.296   3.6302  -2.3724  -0.1698
 TV2  C5    C  CR66  0  -0.029   2.6960  -1.3323  -0.0867
 TV2  C9    C  CH2   0  -0.636  -0.2563   1.7450   0.1719
 TV2  C10   C  CR6   0   0.135  -1.6747   1.2810   0.3260
 TV2  C11   C  CR16  0  -0.322  -2.2513   1.2094   1.5847
 TV2  C12   C  CR16  0  -0.331  -3.5674   0.7686   1.7735
 TV2  C13   C  CR56  0   0.286  -4.2656   0.4089   0.6491
 TV2  C14   C  CR56  0   0.307  -3.6983   0.4814  -0.6137
 TV2  C15   C  CR16  0  -0.374  -2.4107   0.9102  -0.8100
 TV2  O2    O  O     0  -0.486  -5.5327  -0.0635   0.5471
 TV2  C16   C  CH2   0   0.070  -5.8297  -0.1019  -0.8421
 TV2  O1    O  O     0  -0.488  -4.5986   0.0578  -1.5348
 TV2  H5A   H  HNH2  0   0.395   4.4722   3.8868  -0.0031
 TV2  H5B   H  HNH2  0   0.396   5.7017   2.7307  -0.0605
 TV2  H91C  H  HCH2  0   0.298   0.0315   2.3849   1.0106
 TV2  H92C  H  HCH2  0   0.297  -0.1412   2.3684  -0.7202
 TV2  HA    H  HCR6  0   0.267  -0.1546  -3.1616   0.1510
 TV2  H2    H  HCR6  0   0.269   1.4983  -4.9926   0.0009
 TV2  H1    H  HCR6  0   0.269   3.9115  -4.4857  -0.2037
 TV2  H6    H  HCR6  0   0.266   4.6839  -2.1418  -0.2576
 TV2  H11   H  HCR6  0   0.254  -1.6743   1.5051   2.4519
 TV2  H15   H  HCR6  0   0.267  -1.9780   0.9629  -1.8011
 TV2  H12   H  HCR6  0   0.272  -4.0054   0.7149   2.7609
 TV2  H161  H  HCH2  0   0.245  -6.2756  -1.0629  -1.0983
 TV2  H162  H  HCH2  0   0.232  -6.5102   0.7171  -1.0999

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
 TV2  N5   C17   single    1.353  0.020  1.353
 TV2  C17  N3    aromatic  1.322  0.020  1.322
 TV2  C17  N4    aromatic  1.358  0.020  1.358
 TV2  N3   N1    aromatic  1.350  0.020  1.350
 TV2  N1   C7    aromatic  1.359  0.020  1.359
 TV2  N1   C8    aromatic  1.368  0.020  1.368
 TV2  C7   N4    aromatic  1.312  0.020  1.312
 TV2  C7   C5    aromatic  1.422  0.020  1.422
 TV2  C8   N2    aromatic  1.285  0.020  1.285
 TV2  C8   C9    single    1.497  0.020  1.497
 TV2  N2   C4    aromatic  1.372  0.020  1.372
 TV2  C4   C3    aromatic  1.404  0.020  1.404
 TV2  C4   C5    aromatic  1.409  0.020  1.409
 TV2  C3   C2    aromatic  1.376  0.020  1.376
 TV2  C2   C1    aromatic  1.403  0.020  1.403
 TV2  C1   C6    aromatic  1.375  0.020  1.375
 TV2  C6   C5    aromatic  1.401  0.020  1.401
 TV2  C9   C10   single    1.500  0.020  1.500
 TV2  C10  C11   aromatic  1.386  0.020  1.386
 TV2  C10  C15   aromatic  1.403  0.020  1.403
 TV2  C11  C12   aromatic  1.401  0.020  1.401
 TV2  C12  C13   aromatic  1.371  0.020  1.371
 TV2  C13  C14   aromatic  1.386  0.020  1.386
 TV2  C13  O2    single    1.356  0.020  1.356
 TV2  C14  C15   aromatic  1.371  0.020  1.371
 TV2  C14  O1    single    1.356  0.020  1.356
 TV2  O2   C16   single    1.421  0.020  1.421
 TV2  C16  O1    single    1.422  0.020  1.422
 TV2  N5   H5A   single    0.890  0.020  1.040
 TV2  N5   H5B   single    0.890  0.020  1.040
 TV2  C9   H91C  single    0.970  0.020  1.090
 TV2  C9   H92C  single    0.970  0.020  1.090
 TV2  C3   HA    single    0.930  0.020  1.080
 TV2  C2   H2    single    0.930  0.020  1.080
 TV2  C1   H1    single    0.930  0.020  1.080
 TV2  C6   H6    single    0.930  0.020  1.080
 TV2  C11  H11   single    0.930  0.020  1.080
 TV2  C15  H15   single    0.930  0.020  1.080
 TV2  C12  H12   single    0.930  0.020  1.080
 TV2  C16  H161  single    0.970  0.020  1.090
 TV2  C16  H162  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
 TV2  H5B   N5   H5A   114.08  3.000
 TV2  H5B   N5   C17   116.06  3.000
 TV2  H5A   N5   C17   116.75  3.000
 TV2  N4    C17  N3    115.27  3.000
 TV2  N4    C17  N5    121.72  3.000
 TV2  N3    C17  N5    122.95  3.000
 TV2  N1    N3   C17   101.99  3.000
 TV2  C8    N1   C7    123.68  3.000
 TV2  C8    N1   N3    126.27  3.000
 TV2  C7    N1   N3    110.04  3.000
 TV2  C5    C7   N4    132.76  3.000
 TV2  C5    C7   N1    117.56  3.000
 TV2  N4    C7   N1    109.69  3.000
 TV2  C7    N4   C17   103.02  3.000
 TV2  C9    C8   N2    123.07  3.000
 TV2  C9    C8   N1    116.61  3.000
 TV2  N2    C8   N1    120.32  3.000
 TV2  C4    N2   C8    120.03  3.000
 TV2  C5    C4   C3    118.57  3.000
 TV2  C5    C4   N2    122.74  3.000
 TV2  C3    C4   N2    118.69  3.000
 TV2  HA    C3   C2    121.13  3.000
 TV2  HA    C3   C4    118.67  3.000
 TV2  C2    C3   C4    120.21  3.000
 TV2  H2    C2   C1    119.54  3.000
 TV2  H2    C2   C3    119.72  3.000
 TV2  C1    C2   C3    120.74  3.000
 TV2  H1    C1   C6    120.01  3.000
 TV2  H1    C1   C2    119.82  3.000
 TV2  C6    C1   C2    120.17  3.000
 TV2  H6    C6   C5    119.74  3.000
 TV2  H6    C6   C1    120.73  3.000
 TV2  C5    C6   C1    119.54  3.000
 TV2  C6    C5   C4    120.77  3.000
 TV2  C6    C5   C7    123.56  3.000
 TV2  C4    C5   C7    115.67  3.000
 TV2  H92C  C9   H91C  105.32  3.000
 TV2  H92C  C9   C10   111.06  3.000
 TV2  H91C  C9   C10   110.55  3.000
 TV2  H92C  C9   C8    108.33  3.000
 TV2  H91C  C9   C8    108.32  3.000
 TV2  C10   C9   C8    112.94  3.000
 TV2  C15   C10  C11   120.21  3.000
 TV2  C15   C10  C9    119.63  3.000
 TV2  C11   C10  C9    120.16  3.000
 TV2  H11   C11  C12   118.60  3.000
 TV2  H11   C11  C10   119.44  3.000
 TV2  C12   C11  C10   121.96  3.000
 TV2  H12   C12  C13   121.96  3.000
 TV2  H12   C12  C11   121.28  3.000
 TV2  C13   C12  C11   116.77  3.000
 TV2  O2    C13  C14   109.39  3.000
 TV2  O2    C13  C12   128.95  3.000
 TV2  C14   C13  C12   121.65  3.000
 TV2  O1    C14  C15   128.60  3.000
 TV2  O1    C14  C13   109.32  3.000
 TV2  C15   C14  C13   122.07  3.000
 TV2  H15   C15  C14   121.43  3.000
 TV2  H15   C15  C10   121.23  3.000
 TV2  C14   C15  C10   117.33  3.000
 TV2  C16   O2   C13   106.15  3.000
 TV2  H162  C16  H161  110.47  3.000
 TV2  H162  C16  O1    109.83  3.000
 TV2  H161  C16  O1    109.81  3.000
 TV2  H162  C16  O2    109.86  3.000
 TV2  H161  C16  O2    109.82  3.000
 TV2  O1    C16  O2    107.00  3.000
 TV2  C16   O1   C14   106.20  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
 TV2  CONST_01  C7   N1   N3   C17     0.00   0.0  0
 TV2  CONST_02  C8   N1   N3   C17   180.00   0.0  0
 TV2  CONST_03  N1   C7   N4   C17     0.00   0.0  0
 TV2  CONST_04  C5   C7   N4   C17   180.00   0.0  0
 TV2  CONST_05  C7   N4   C17  N3      0.00   0.0  0
 TV2  CONST_06  N4   C7   N1   N3      0.00   0.0  0
 TV2  CONST_07  C5   C7   N1   N3    180.00   0.0  0
 TV2  CONST_08  N2   C8   N1   N3    180.00   0.0  0
 TV2  CONST_09  N4   C17  N3   N1      0.00   0.0  0
 TV2  CONST_10  C4   C5   C7   N1      0.00   0.0  0
 TV2  CONST_11  C6   C5   C7   N1    180.00   0.0  0
 TV2  CONST_12  C4   N2   C8   N1      0.00   0.0  0
 TV2  CONST_13  N2   C8   N1   C7      0.00   0.0  0
 TV2  CONST_14  N2   C4   C5   C7      0.00   0.0  0
 TV2  CONST_15  C3   C4   C5   C7    180.00   0.0  0
 TV2  CONST_16  C1   C6   C5   C7    180.00   0.0  0
 TV2  CONST_17  C8   N1   C7   N4    180.00   0.0  0
 TV2  CONST_18  C4   C5   C7   N4    180.00   0.0  0
 TV2  CONST_19  C6   C5   C7   N4      0.00   0.0  0
 TV2  CONST_20  C5   C7   N1   C8      0.00   0.0  0
 TV2  CONST_21  C3   C4   N2   C8    180.00   0.0  0
 TV2  CONST_22  C5   C4   N2   C8      0.00   0.0  0
 TV2  CONST_23  C2   C3   C4   N2    180.00   0.0  0
 TV2  CONST_24  C6   C5   C4   N2    180.00   0.0  0
 TV2  CONST_25  C1   C2   C3   C4      0.00   0.0  0
 TV2  CONST_26  C1   C6   C5   C4      0.00   0.0  0
 TV2  CONST_27  C6   C5   C4   C3      0.00   0.0  0
 TV2  CONST_28  C6   C1   C2   C3      0.00   0.0  0
 TV2  CONST_29  C5   C4   C3   C2      0.00   0.0  0
 TV2  CONST_30  C5   C6   C1   C2      0.00   0.0  0
 TV2  CONST_31  C13  C12  C11  C10     0.00   0.0  0
 TV2  CONST_32  C13  C14  C15  C10     0.00   0.0  0
 TV2  CONST_33  C14  C15  C10  C11     0.00   0.0  0
 TV2  CONST_34  C14  C13  C12  C11     0.00   0.0  0
 TV2  CONST_35  C15  C10  C11  C12     0.00   0.0  0
 TV2  CONST_36  C15  C14  C13  C12     0.00   0.0  0
 TV2  CONST_37  N1   N3   C17  N5    180.00   0.0  0
 TV2  CONST_38  C7   N4   C17  N5    180.00   0.0  0
 TV2  CONST_39  C9   C8   N1   N3      0.00   0.0  0
 TV2  CONST_40  C9   C8   N1   C7    180.00   0.0  0
 TV2  CONST_41  C9   C8   N2   C4    180.00   0.0  0
 TV2  CONST_42  C12  C11  C10  C9    180.00   0.0  0
 TV2  CONST_43  C14  C15  C10  C9    180.00   0.0  0
 TV2  CONST_44  H6   C6   C5   C7      0.00   0.0  0
 TV2  CONST_45  HA   C3   C4   N2      0.00   0.0  0
 TV2  CONST_46  H2   C2   C3   C4    180.00   0.0  0
 TV2  CONST_47  H1   C1   C2   C3    180.00   0.0  0
 TV2  CONST_48  H12  C12  C11  C10   180.00   0.0  0
 TV2  CONST_49  H15  C15  C10  C11   180.00   0.0  0
 TV2  CONST_50  H11  C11  C12  C13   180.00   0.0  0
 TV2  Var_01    O1   C16  O2   C13    13.57  30.0  1
 TV2  Var_02    O2   C16  O1   C14   -13.52  30.0  1
 TV2  Var_03    C10  C9   C8   N1   -178.66  30.0  2
 TV2  Var_04    C11  C10  C9   C8     96.43  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
 TV2  plan-1  N5   0.020
 TV2  plan-1  C17  0.020
 TV2  plan-1  N3   0.020
 TV2  plan-1  N1   0.020
 TV2  plan-1  C7   0.020
 TV2  plan-1  N4   0.020
 TV2  plan-1  C8   0.020
 TV2  plan-1  N2   0.020
 TV2  plan-1  C4   0.020
 TV2  plan-1  C3   0.020
 TV2  plan-1  C2   0.020
 TV2  plan-1  C1   0.020
 TV2  plan-1  C6   0.020
 TV2  plan-1  C5   0.020
 TV2  plan-1  C9   0.020
 TV2  plan-1  HA   0.020
 TV2  plan-1  H2   0.020
 TV2  plan-1  H1   0.020
 TV2  plan-1  H6   0.020
 TV2  plan-2  C9   0.020
 TV2  plan-2  C10  0.020
 TV2  plan-2  C11  0.020
 TV2  plan-2  C12  0.020
 TV2  plan-2  C13  0.020
 TV2  plan-2  C14  0.020
 TV2  plan-2  C15  0.020
 TV2  plan-2  O2   0.020
 TV2  plan-2  O1   0.020
 TV2  plan-2  H11  0.020
 TV2  plan-2  H15  0.020
 TV2  plan-2  H12  0.020
 TV2  plan-3  N5   0.020
 TV2  plan-3  C17  0.020
 TV2  plan-3  H5A  0.020
 TV2  plan-3  H5B  0.020

