# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 04:58:26 2020
#   Inital geometry file: a 100 line input string
#   Ligand name: 1-[4-[azanyl-bis(oxidanyl)-$l^{4}-sulfanyl]phenyl]-4-(phenoxymethyl)-1,2,3-triazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](O)(O)c1ccc(cc1)n2cc(COc3ccccc3)nn2
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 ANV  ANV  1-[4-[azanyl-bis(oxidanyl)-$l^{4}-sulfanyl]phenyl]-4-(phenoxymethyl)-1,2,3-triazole  ligand  39  23  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_ANV
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
 ANV  C1    C  CH2   0  -0.225   3.6613   1.2856  -0.0765
 ANV  O2    O  O2    0  -0.478   3.9198  -0.0981  -0.0539
 ANV  C4    C  CR6   0   0.400   5.2035  -0.5167   0.0008
 ANV  C5    C  CR16  0  -0.348   5.3951  -1.8978   0.0609
 ANV  C6    C  CR16  0  -0.240   6.6765  -2.4168   0.1201
 ANV  C7    C  CR16  0  -0.280   7.7837  -1.5738   0.1209
 ANV  C8    C  CR16  0  -0.241   7.5861  -0.2040   0.0601
 ANV  C9    C  CR16  0  -0.380   6.3045   0.3347  -0.0003
 ANV  C16   C  CR5   0   0.133   2.1831   1.4516  -0.0888
 ANV  C17   C  CR15  0  -0.105   1.1946   0.5094  -0.0277
 ANV  N18   N  NR5   0  -0.381   0.0560   1.2359  -0.0592
 ANV  N19   N  N     0  -0.094   0.3242   2.5311  -0.1362
 ANV  N20   N  N     0  -0.308   1.6011   2.6688  -0.1538
 ANV  C21   C  CR6   0   0.371  -1.2792   0.7770  -0.0223
 ANV  C22   C  CR16  0  -0.275  -2.2523   1.5470   0.5997
 ANV  C23   C  CR16  0  -0.248  -3.5611   1.0870   0.6232
 ANV  C24   C  CR6   0  -0.323  -3.8989  -0.1295   0.0497
 ANV  C25   C  CR16  0  -0.231  -2.9091  -0.8930  -0.5632
 ANV  C26   C  CR16  0  -0.289  -1.5999  -0.4409  -0.6086
 ANV  S27   S  S     0   1.022  -5.7457  -0.5868   0.1851
 ANV  O28   O  OH1   0  -0.869  -7.4617  -1.2151   0.0774
 ANV  O29   O  OH1   0  -0.722  -5.8627  -0.6305  -1.4546
 ANV  N30   N  NH2   0  -0.873  -5.3153  -2.1081   0.7295
 ANV  H1    H  HCH2  0   0.254   4.0867   1.7834   0.8031
 ANV  H11   H  HCH2  0   0.254   4.0994   1.7606  -0.9624
 ANV  H5    H  HCR6  0   0.263   4.5352  -2.5559   0.0616
 ANV  H6    H  HCR6  0   0.259   6.8103  -3.4898   0.1664
 ANV  H7    H  HCR6  0   0.254   8.7843  -1.9824   0.1688
 ANV  H8    H  HCR6  0   0.261   8.4344   0.4681   0.0593
 ANV  H9    H  HCR6  0   0.282   6.1915   1.4093  -0.0467
 ANV  H17   H  HCR5  0   0.319   1.2079  -0.5632   0.0541
 ANV  H22   H  HCR6  0   0.282  -1.9932   2.4879   1.0647
 ANV  H23   H  HCR6  0   0.272  -4.3225   1.6876   1.1088
 ANV  H25   H  HCR6  0   0.282  -3.1457  -1.8484  -1.0171
 ANV  H26   H  HCR6  0   0.287  -0.8427  -1.0291  -1.1105
 ANV  H2    H  HOH1  0   0.425  -7.9092  -0.7540   0.7966
 ANV  H3    H  HOH1  0   0.484  -5.0189  -0.3629  -1.8454
 ANV  HN30  H  HNH2  0   0.404  -4.4371  -2.1258   1.2304
 ANV  HN31  H  HNH2  0   0.402  -6.0680  -2.5490   1.2387

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
 ANV  C1   O2    single    1.408  0.020  1.408
 ANV  C1   C16   single    1.488  0.020  1.488
 ANV  O2   C4    single    1.351  0.020  1.351
 ANV  C4   C5    aromatic  1.396  0.020  1.396
 ANV  C4   C9    aromatic  1.392  0.020  1.392
 ANV  C5   C6    aromatic  1.384  0.020  1.384
 ANV  C6   C7    aromatic  1.392  0.020  1.392
 ANV  C7   C8    aromatic  1.385  0.020  1.385
 ANV  C8   C9    aromatic  1.392  0.020  1.392
 ANV  C16  C17   aromatic  1.367  0.020  1.367
 ANV  C16  N20   aromatic  1.351  0.020  1.351
 ANV  C17  N18   aromatic  1.351  0.020  1.351
 ANV  N18  N19   aromatic  1.325  0.020  1.325
 ANV  N18  C21   single    1.412  0.020  1.412
 ANV  N19  N20   aromatic  1.284  0.020  1.284
 ANV  C21  C22   aromatic  1.388  0.020  1.388
 ANV  C21  C26   aromatic  1.389  0.020  1.389
 ANV  C22  C23   aromatic  1.387  0.020  1.387
 ANV  C23  C24   aromatic  1.387  0.020  1.387
 ANV  C24  C25   aromatic  1.392  0.020  1.392
 ANV  C24  S27   single    1.907  0.020  1.907
 ANV  C25  C26   aromatic  1.386  0.020  1.386
 ANV  S27  O28   single    1.831  0.020  1.831
 ANV  S27  O29   single    1.645  0.020  1.645
 ANV  S27  N30   single    1.672  0.020  1.672
 ANV  C1   H1    single    0.970  0.020  1.090
 ANV  C1   H11   single    0.970  0.020  1.090
 ANV  C5   H5    single    0.930  0.020  1.080
 ANV  C6   H6    single    0.930  0.020  1.080
 ANV  C7   H7    single    0.930  0.020  1.080
 ANV  C8   H8    single    0.930  0.020  1.080
 ANV  C9   H9    single    0.930  0.020  1.080
 ANV  C17  H17   single    0.930  0.020  1.080
 ANV  C22  H22   single    0.930  0.020  1.080
 ANV  C23  H23   single    0.930  0.020  1.080
 ANV  C25  H25   single    0.930  0.020  1.080
 ANV  C26  H26   single    0.930  0.020  1.080
 ANV  O28  H2    single    0.850  0.020  0.980
 ANV  O29  H3    single    0.850  0.020  0.980
 ANV  N30  HN30  single    0.890  0.020  1.040
 ANV  N30  HN31  single    0.890  0.020  1.040

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
 ANV  H11   C1   H1    107.24  3.000
 ANV  H11   C1   C16   110.00  3.000
 ANV  H1    C1   C16   109.97  3.000
 ANV  H11   C1   O2    111.43  3.000
 ANV  H1    C1   O2    111.23  3.000
 ANV  C16   C1   O2    107.00  3.000
 ANV  C4    O2   C1    118.66  3.000
 ANV  C9    C4   C5    119.78  3.000
 ANV  C9    C4   O2    124.19  3.000
 ANV  C5    C4   O2    116.03  3.000
 ANV  H5    C5   C6    120.49  3.000
 ANV  H5    C5   C4    119.50  3.000
 ANV  C6    C5   C4    120.01  3.000
 ANV  H6    C6   C7    120.14  3.000
 ANV  H6    C6   C5    119.22  3.000
 ANV  C7    C6   C5    120.64  3.000
 ANV  H7    C7   C8    120.48  3.000
 ANV  H7    C7   C6    120.48  3.000
 ANV  C8    C7   C6    119.04  3.000
 ANV  H8    C8   C9    118.78  3.000
 ANV  H8    C8   C7    120.15  3.000
 ANV  C9    C8   C7    121.07  3.000
 ANV  H9    C9   C8    118.86  3.000
 ANV  H9    C9   C4    121.68  3.000
 ANV  C8    C9   C4    119.46  3.000
 ANV  N20   C16  C17   108.16  3.000
 ANV  N20   C16  C1    121.95  3.000
 ANV  C17   C16  C1    129.88  3.000
 ANV  H17   C17  N18   123.25  3.000
 ANV  H17   C17  C16   132.98  3.000
 ANV  N18   C17  C16   103.75  3.000
 ANV  C21   N18  N19   120.70  3.000
 ANV  C21   N18  C17   128.42  3.000
 ANV  N19   N18  C17   110.88  3.000
 ANV  N20   N19  N18   107.87  3.000
 ANV  N19   N20  C16   109.33  3.000
 ANV  C26   C21  C22   120.90  3.000
 ANV  C26   C21  N18   119.48  3.000
 ANV  C22   C21  N18   119.62  3.000
 ANV  H22   C22  C23   120.48  3.000
 ANV  H22   C22  C21   120.50  3.000
 ANV  C23   C22  C21   119.02  3.000
 ANV  H23   C23  C24   119.99  3.000
 ANV  H23   C23  C22   119.10  3.000
 ANV  C24   C23  C22   120.91  3.000
 ANV  S27   C24  C25   126.03  3.000
 ANV  S27   C24  C23   114.64  3.000
 ANV  C25   C24  C23   119.34  3.000
 ANV  H25   C25  C26   118.69  3.000
 ANV  H25   C25  C24   120.84  3.000
 ANV  C26   C25  C24   120.47  3.000
 ANV  H26   C26  C25   119.93  3.000
 ANV  H26   C26  C21   120.71  3.000
 ANV  C25   C26  C21   119.36  3.000
 ANV  N30   S27  O29   108.59  3.000
 ANV  N30   S27  O28    87.03  3.000
 ANV  O29   S27  O28    82.27  3.000
 ANV  N30   S27  C24    89.55  3.000
 ANV  O29   S27  C24    90.26  3.000
 ANV  O28   S27  C24   170.31  3.000
 ANV  H2    O28  S27   103.12  3.000
 ANV  H3    O29  S27   109.46  3.000
 ANV  HN31  N30  HN30  112.95  3.000
 ANV  HN31  N30  S27   111.68  3.000
 ANV  HN30  N30  S27   113.62  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
 ANV  CONST_01  C7    C6   C5   C4      0.00   0.0  0
 ANV  CONST_02  C7    C8   C9   C4      0.00   0.0  0
 ANV  CONST_03  C8    C9   C4   C5      0.00   0.0  0
 ANV  CONST_04  C8    C7   C6   C5      0.00   0.0  0
 ANV  CONST_05  C9    C4   C5   C6      0.00   0.0  0
 ANV  CONST_06  C9    C8   C7   C6      0.00   0.0  0
 ANV  CONST_07  N19   N18  C17  C16     0.00   0.0  0
 ANV  CONST_08  C21   N18  C17  C16   180.00   0.0  0
 ANV  CONST_09  N18   N19  N20  C16     0.00   0.0  0
 ANV  CONST_10  N19   N20  C16  C17     0.00   0.0  0
 ANV  CONST_11  N20   N19  N18  C17     0.00   0.0  0
 ANV  CONST_14  N20   C16  C17  N18     0.00   0.0  0
 ANV  CONST_15  C23   C22  C21  N18   180.00   0.0  0
 ANV  CONST_16  C25   C26  C21  N18   180.00   0.0  0
 ANV  CONST_19  C21   N18  N19  N20   180.00   0.0  0
 ANV  CONST_20  C24   C23  C22  C21     0.00   0.0  0
 ANV  CONST_21  C24   C25  C26  C21     0.00   0.0  0
 ANV  CONST_22  C25   C26  C21  C22     0.00   0.0  0
 ANV  CONST_23  C25   C24  C23  C22     0.00   0.0  0
 ANV  CONST_24  C26   C21  C22  C23     0.00   0.0  0
 ANV  CONST_25  C26   C25  C24  C23     0.00   0.0  0
 ANV  CONST_26  N18   C17  C16  C1    180.00   0.0  0
 ANV  CONST_27  N19   N20  C16  C1    180.00   0.0  0
 ANV  CONST_28  C6    C5   C4   O2    180.00   0.0  0
 ANV  CONST_29  C8    C9   C4   O2    180.00   0.0  0
 ANV  CONST_30  S27   C24  C23  C22   180.00   0.0  0
 ANV  CONST_31  S27   C24  C25  C26   180.00   0.0  0
 ANV  CONST_32  H6    C6   C5   C4    180.00   0.0  0
 ANV  CONST_33  H8    C8   C9   C4    180.00   0.0  0
 ANV  CONST_34  H9    C9   C4   C5    180.00   0.0  0
 ANV  CONST_35  H7    C7   C6   C5    180.00   0.0  0
 ANV  CONST_36  H5    C5   C6   C7    180.00   0.0  0
 ANV  CONST_37  H22   C22  C21  N18     0.00   0.0  0
 ANV  CONST_38  H26   C26  C21  N18     0.00   0.0  0
 ANV  CONST_39  H17   C17  N18  N19   180.00   0.0  0
 ANV  CONST_40  H23   C23  C22  C21   180.00   0.0  0
 ANV  CONST_41  H25   C25  C26  C21   180.00   0.0  0
 ANV  Var_01    C5    C4   O2   C1    178.16  30.0  2
 ANV  Var_02    C17   C16  C1   O2      2.92  30.0  2
 ANV  Var_03    C16   C1   O2   C4   -178.07  30.0  1
 ANV  Var_04    O28   S27  C24  C23   159.13  30.0  2
 ANV  Var_05    HN30  N30  S27  C24    29.37  30.0  3

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
 ANV  plan-1  C1   0.020
 ANV  plan-1  C16  0.020
 ANV  plan-1  C17  0.020
 ANV  plan-1  N18  0.020
 ANV  plan-1  N19  0.020
 ANV  plan-1  N20  0.020
 ANV  plan-1  C21  0.020
 ANV  plan-1  H17  0.020
 ANV  plan-2  O2   0.020
 ANV  plan-2  C4   0.020
 ANV  plan-2  C5   0.020
 ANV  plan-2  C6   0.020
 ANV  plan-2  C7   0.020
 ANV  plan-2  C8   0.020
 ANV  plan-2  C9   0.020
 ANV  plan-2  H5   0.020
 ANV  plan-2  H6   0.020
 ANV  plan-2  H7   0.020
 ANV  plan-2  H8   0.020
 ANV  plan-2  H9   0.020
 ANV  plan-3  N18  0.020
 ANV  plan-3  C21  0.020
 ANV  plan-3  C22  0.020
 ANV  plan-3  C23  0.020
 ANV  plan-3  C24  0.020
 ANV  plan-3  C25  0.020
 ANV  plan-3  C26  0.020
 ANV  plan-3  S27  0.020
 ANV  plan-3  H22  0.020
 ANV  plan-3  H23  0.020
 ANV  plan-3  H25  0.020
 ANV  plan-3  H26  0.020

