# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 21:22:44 2022
#   Inital geometry file: a 93 line input string
#   Ligand name: 2-(benzotriazol-1-yl)-~{N}-ethyl-~{N}-(furan-3-ylmethyl)ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN(Cc1cocc1)C(=O)Cn2nnc3ccccc23
#
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
 T0W  T0W  "2-(benzotriazol-1-yl)-~{N}-ethyl-~{N}-(furan-3-ylmethyl)ethanamide"
  ligand  37  21  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_T0W
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
 T0W  C4   C  CR5   0   0.063  12.8730   0.5412  22.8303
 T0W  C14  C  CR16  0  -0.289   6.6955   1.9303  20.7564
 T0W  C5   C  CR15  0  -0.392  13.6730  -0.6382  22.9889
 T0W  C6   C  CR15  0   0.016  14.8160  -0.4125  22.3033
 T0W  C11  C  CR16  0  -0.289   6.4255   2.5368  17.9707
 T0W  C7   C  CR15  0  -0.029  13.6084   1.3759  22.0584
 T0W  C8   C  C     0   0.554   9.9553   0.4451  21.5836
 T0W  C9   C  CH2   0  -0.457   8.8674  -0.4267  20.9483
 T0W  C10  C  CR56  0   0.123   7.2942   1.5335  18.4143
 T0W  C12  C  CR16  0  -0.267   5.7119   3.2164  18.9310
 T0W  C13  C  CR16  0  -0.261   5.8466   2.9156  20.3041
 T0W  N1   N  NT    0  -0.440  10.4765   0.0037  22.7404
 T0W  N2   N  NR5   0  -0.378   8.3058   0.2286  19.8051
 T0W  C3   C  CH2   0  -0.438  11.5113   0.8024  23.3865
 T0W  N3   N  N     0  -0.059   8.7154  -0.0620  18.5738
 T0W  C1   C  CH3   0  -0.652   8.9908  -0.9743  24.4713
 T0W  C15  C  CR56  0   0.394   7.4138   1.2458  19.7745
 T0W  C2   C  CH2   0  -0.347  10.0580  -1.2175  23.4158
 T0W  N4   N  N     0  -0.319   8.1251   0.6919  17.7302
 T0W  O1   O  O     0  -0.393  14.7888   0.8110  21.7365
 T0W  O2   O  O     0  -0.472  10.3030   1.4795  21.0396
 T0W  H2   H  HCR5  0   0.261  13.4271  -1.5278  23.5473
 T0W  H3   H  HCR5  0   0.279  15.7031  -1.0035  22.1413
 T0W  H4   H  HCR6  0   0.271   6.3224   2.7660  16.9185
 T0W  H5   H  HCR5  0   0.280  13.4211   2.3679  21.6786
 T0W  H6   H  HCH2  0   0.308   8.0657  -0.6465  21.6551
 T0W  H7   H  HCH2  0   0.325   9.2796  -1.3806  20.6167
 T0W  H8   H  HCR6  0   0.263   5.0293   4.0012  18.6341
 T0W  H9   H  HCR6  0   0.267   5.2641   3.4799  21.0204
 T0W  H10  H  HCH2  0   0.274  11.2662   1.8601  23.2983
 T0W  H11  H  HCH2  0   0.275  11.4880   0.5658  24.4515
 T0W  H12  H  HCH3  0   0.238   8.7397  -1.9094  24.9718
 T0W  H13  H  HCH3  0   0.236   9.3354  -0.2721  25.2313
 T0W  H14  H  HCH3  0   0.233   8.0776  -0.5727  24.0304
 T0W  H15  H  HCH2  0   0.269   9.7141  -1.9501  22.6873
 T0W  H16  H  HCH2  0   0.271  10.9420  -1.6617  23.8746
 T0W  H1   H  HCR6  0   0.281   6.7951   1.7049  21.8099

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
 T0W  N4   N3   aromatic  1.276  0.020  1.276
 T0W  N4   C10  aromatic  1.366  0.020  1.366
 T0W  C11  C10  aromatic  1.399  0.020  1.399
 T0W  C11  C12  aromatic  1.376  0.020  1.376
 T0W  N3   N2   aromatic  1.330  0.020  1.330
 T0W  C10  C15  aromatic  1.395  0.020  1.395
 T0W  C12  C13  aromatic  1.412  0.020  1.412
 T0W  N2   C15  aromatic  1.353  0.020  1.353
 T0W  N2   C9   single    1.432  0.020  1.432
 T0W  C15  C14  aromatic  1.396  0.020  1.396
 T0W  C9   C8   single    1.532  0.020  1.532
 T0W  C13  C14  aromatic  1.377  0.020  1.377
 T0W  O2   C8   double    1.219  0.020  1.219
 T0W  C8   N1   single    1.343  0.020  1.343
 T0W  C7   O1   aromatic  1.348  0.020  1.348
 T0W  C7   C4   aromatic  1.354  0.020  1.354
 T0W  N1   C3   single    1.458  0.020  1.458
 T0W  N1   C2   single    1.457  0.020  1.457
 T0W  O1   C6   aromatic  1.349  0.020  1.349
 T0W  C3   C4   single    1.494  0.020  1.494
 T0W  C4   C5   aromatic  1.434  0.020  1.434
 T0W  C2   C1   single    1.521  0.020  1.521
 T0W  C6   C5   aromatic  1.352  0.020  1.352
 T0W  C14  H1   single    0.930  0.020  1.080
 T0W  C5   H2   single    0.930  0.020  1.080
 T0W  C6   H3   single    0.930  0.020  1.080
 T0W  C11  H4   single    0.930  0.020  1.080
 T0W  C7   H5   single    0.930  0.020  1.080
 T0W  C9   H6   single    0.970  0.020  1.090
 T0W  C9   H7   single    0.970  0.020  1.090
 T0W  C12  H8   single    0.930  0.020  1.080
 T0W  C13  H9   single    0.930  0.020  1.080
 T0W  C3   H10  single    0.970  0.020  1.090
 T0W  C3   H11  single    0.970  0.020  1.090
 T0W  C1   H12  single    0.970  0.020  1.090
 T0W  C1   H13  single    0.970  0.020  1.090
 T0W  C1   H14  single    0.970  0.020  1.090
 T0W  C2   H15  single    0.970  0.020  1.090
 T0W  C2   H16  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
 T0W  C3   C4   C7   126.83  3.000
 T0W  C3   C4   C5   127.68  3.000
 T0W  C7   C4   C5   105.49  3.000
 T0W  H1   C14  C15  122.37  3.000
 T0W  H1   C14  C13  121.71  3.000
 T0W  C15  C14  C13  115.92  3.000
 T0W  H2   C5   C6   126.37  3.000
 T0W  H2   C5   C4   127.47  3.000
 T0W  C6   C5   C4   106.16  3.000
 T0W  H3   C6   O1   116.79  3.000
 T0W  H3   C6   C5   132.87  3.000
 T0W  O1   C6   C5   110.34  3.000
 T0W  H4   C11  C12  121.65  3.000
 T0W  H4   C11  C10  121.30  3.000
 T0W  C12  C11  C10  117.06  3.000
 T0W  H5   C7   O1   116.97  3.000
 T0W  H5   C7   C4   132.33  3.000
 T0W  O1   C7   C4   110.70  3.000
 T0W  O2   C8   N1   123.52  3.000
 T0W  N1   C8   C9   116.46  3.000
 T0W  O2   C8   C9   120.02  3.000
 T0W  H7   C9   H6   107.36  3.000
 T0W  H7   C9   N2   107.80  3.000
 T0W  H6   C9   N2   108.73  3.000
 T0W  H7   C9   C8   110.82  3.000
 T0W  H6   C9   C8   111.57  3.000
 T0W  N2   C9   C8   110.42  3.000
 T0W  N4   C10  C15  107.99  3.000
 T0W  C15  C10  C11  120.67  3.000
 T0W  N4   C10  C11  131.34  3.000
 T0W  H8   C12  C13  118.79  3.000
 T0W  H8   C12  C11  119.61  3.000
 T0W  C13  C12  C11  121.60  3.000
 T0W  H9   C13  C12  118.77  3.000
 T0W  H9   C13  C14  119.19  3.000
 T0W  C12  C13  C14  122.05  3.000
 T0W  C2   N1   C3   117.23  3.000
 T0W  C2   N1   C8   124.27  3.000
 T0W  C3   N1   C8   118.49  3.000
 T0W  C15  N2   N3   110.26  3.000
 T0W  C15  N2   C9   128.35  3.000
 T0W  N3   N2   C9   121.21  3.000
 T0W  H11  C3   H10  106.55  3.000
 T0W  H11  C3   N1   107.37  3.000
 T0W  H10  C3   N1   109.65  3.000
 T0W  H11  C3   C4   110.18  3.000
 T0W  H10  C3   C4   110.17  3.000
 T0W  N1   C3   C4   112.71  3.000
 T0W  N4   N3   N2   109.91  3.000
 T0W  H14  C1   H13  108.01  3.000
 T0W  H14  C1   H12  107.98  3.000
 T0W  H13  C1   H12  107.77  3.000
 T0W  H14  C1   C2   111.46  3.000
 T0W  H13  C1   C2   111.40  3.000
 T0W  H12  C1   C2   110.07  3.000
 T0W  N2   C15  C10  103.51  3.000
 T0W  N2   C15  C14  133.78  3.000
 T0W  C10  C15  C14  122.71  3.000
 T0W  H16  C2   H15  105.28  3.000
 T0W  H16  C2   C1   110.00  3.000
 T0W  H15  C2   C1   110.51  3.000
 T0W  H16  C2   N1   107.67  3.000
 T0W  H15  C2   N1   110.15  3.000
 T0W  C1   C2   N1   112.91  3.000
 T0W  N3   N4   C10  108.31  3.000
 T0W  C7   O1   C6   107.31  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
 T0W  CONST_01  C6   O1   C7   C4      0.00   0.0  0
 T0W  CONST_02  O1   C6   C5   C4      0.00   0.0  0
 T0W  CONST_03  N4   C10  C15  C14   180.00   0.0  0
 T0W  CONST_04  C11  C10  C15  C14     0.00   0.0  0
 T0W  CONST_05  N3   N2   C15  C14   180.00   0.0  0
 T0W  CONST_06  C11  C12  C13  C14     0.00   0.0  0
 T0W  CONST_07  O1   C7   C4   C5      0.00   0.0  0
 T0W  CONST_08  C7   O1   C6   C5      0.00   0.0  0
 T0W  CONST_09  C7   C4   C5   C6      0.00   0.0  0
 T0W  CONST_10  N3   N4   C10  C11   180.00   0.0  0
 T0W  CONST_11  N2   C15  C10  C11   180.00   0.0  0
 T0W  CONST_12  N2   N3   N4   C10     0.00   0.0  0
 T0W  CONST_13  C13  C12  C11  C10     0.00   0.0  0
 T0W  CONST_14  N3   N2   C15  C10     0.00   0.0  0
 T0W  CONST_15  C13  C14  C15  C10     0.00   0.0  0
 T0W  CONST_16  N4   C10  C11  C12   180.00   0.0  0
 T0W  CONST_17  C15  C10  C11  C12     0.00   0.0  0
 T0W  CONST_18  C15  C14  C13  C12     0.00   0.0  0
 T0W  CONST_19  N2   C15  C14  C13   180.00   0.0  0
 T0W  CONST_20  N4   C10  C15  N2      0.00   0.0  0
 T0W  CONST_21  C15  C10  N4   N3      0.00   0.0  0
 T0W  CONST_22  N4   N3   N2   C15     0.00   0.0  0
 T0W  CONST_23  C9   N2   C15  C14     0.00   0.0  0
 T0W  CONST_24  C3   C4   C5   C6    180.00   0.0  0
 T0W  CONST_25  N4   N3   N2   C9    180.00   0.0  0
 T0W  CONST_26  C10  C15  N2   C9    180.00   0.0  0
 T0W  CONST_27  O1   C7   C4   C3    180.00   0.0  0
 T0W  CONST_28  H3   C6   C5   C4    180.00   0.0  0
 T0W  CONST_29  H8   C12  C13  C14   180.00   0.0  0
 T0W  CONST_30  H5   C7   C4   C5    180.00   0.0  0
 T0W  CONST_31  H5   C7   O1   C6    180.00   0.0  0
 T0W  CONST_32  H9   C13  C12  C11   180.00   0.0  0
 T0W  CONST_33  H3   C6   O1   C7    180.00   0.0  0
 T0W  CONST_34  H2   C5   C4   C7    180.00   0.0  0
 T0W  CONST_35  H8   C12  C11  C10   180.00   0.0  0
 T0W  CONST_36  H1   C14  C15  C10   180.00   0.0  0
 T0W  CONST_37  H1   C14  C13  C12   180.00   0.0  0
 T0W  CONST_38  H4   C11  C12  C13   180.00   0.0  0
 T0W  CONST_39  H1   C14  C15  N2      0.00   0.0  0
 T0W  CONST_40  H4   C11  C10  C15   180.00   0.0  0
 T0W  CONST_41  H9   C13  C14  C15   180.00   0.0  0
 T0W  CONST_42  H4   C11  C10  N4      0.00   0.0  0
 T0W  CONST_43  H2   C5   C6   O1    180.00   0.0  0
 T0W  CONST_44  C3   N1   C8   C9    180.00   0.0  0
 T0W  CONST_45  C2   N1   C8   C9      0.00   0.0  0
 T0W  CONST_46  O2   C8   N1   C3      0.00   0.0  0
 T0W  CONST_47  O2   C8   N1   C2    180.00   0.0  0
 T0W  Var_01    N1   C3   C4   C5    -70.69  30.0  1
 T0W  Var_02    N1   C3   C4   C7    108.89  30.0  1
 T0W  Var_03    N3   N2   C9   C8     97.80  30.0  1
 T0W  Var_04    C15  N2   C9   C8    -76.88  30.0  1
 T0W  Var_05    H10  C3   C4   C5    166.50  30.0  1
 T0W  Var_06    H11  C3   C4   C5     49.22  30.0  1
 T0W  Var_07    H10  C3   C4   C7    -13.93  30.0  1
 T0W  Var_08    H11  C3   C4   C7   -131.20  30.0  1
 T0W  Var_09    H6   C9   N2   N3   -139.48  30.0  2
 T0W  Var_10    H7   C9   N2   N3    -23.39  30.0  2
 T0W  Var_11    H6   C9   N2   C15    45.84  30.0  2
 T0W  Var_12    H7   C9   N2   C15   161.93  30.0  2
 T0W  Var_13    C8   N1   C3   C4    -83.37  30.0  2
 T0W  Var_14    C2   N1   C3   C4     97.79  30.0  2
 T0W  Var_15    N2   C9   C8   N1    173.89  30.0  1
 T0W  Var_16    O2   C8   C9   N2     -6.03  30.0  3
 T0W  Var_17    C1   C2   N1   C8    -94.04  30.0  3
 T0W  Var_18    C1   C2   N1   C3     84.73  30.0  3
 T0W  Var_19    H10  C3   N1   C8     39.74  30.0  3
 T0W  Var_20    H11  C3   N1   C8    155.12  30.0  3
 T0W  Var_21    H15  C2   N1   C8     30.04  30.0  3
 T0W  Var_22    H16  C2   N1   C8    144.33  30.0  3
 T0W  Var_23    H6   C9   C8   N1     52.84  30.0  1
 T0W  Var_24    H7   C9   C8   N1    -66.74  30.0  1
 T0W  Var_25    H12  C1   C2   N1   -177.88  30.0  3
 T0W  Var_26    H13  C1   C2   N1    -58.39  30.0  3
 T0W  Var_27    H14  C1   C2   N1     62.33  30.0  3
 T0W  Var_28    H15  C2   N1   C3   -151.20  30.0  3
 T0W  Var_29    H16  C2   N1   C3    -36.90  30.0  3
 T0W  Var_30    H10  C3   N1   C2   -139.10  30.0  3
 T0W  Var_31    H11  C3   N1   C2    -23.72  30.0  3
 T0W  Var_32    H6   C9   C8   O2   -127.08  30.0  1
 T0W  Var_33    H7   C9   C8   O2    113.34  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
 T0W  plan-1  C4   0.020
 T0W  plan-1  C5   0.020
 T0W  plan-1  C6   0.020
 T0W  plan-1  C7   0.020
 T0W  plan-1  C3   0.020
 T0W  plan-1  O1   0.020
 T0W  plan-1  H2   0.020
 T0W  plan-1  H3   0.020
 T0W  plan-1  H5   0.020
 T0W  plan-2  C14  0.020
 T0W  plan-2  C11  0.020
 T0W  plan-2  C9   0.020
 T0W  plan-2  C10  0.020
 T0W  plan-2  C12  0.020
 T0W  plan-2  C13  0.020
 T0W  plan-2  N2   0.020
 T0W  plan-2  N3   0.020
 T0W  plan-2  C15  0.020
 T0W  plan-2  N4   0.020
 T0W  plan-2  H4   0.020
 T0W  plan-2  H8   0.020
 T0W  plan-2  H9   0.020
 T0W  plan-2  H1   0.020
 T0W  plan-3  C8   0.020
 T0W  plan-3  C9   0.020
 T0W  plan-3  N1   0.020
 T0W  plan-3  C3   0.020
 T0W  plan-3  C2   0.020
 T0W  plan-3  O2   0.020

