# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 16:49:59 2020
#   Inital geometry file: a 71 line input string
#   Ligand name: (5-amino-1H-1,2,4-triazol-1-yl)(4-methoxyphenyl)methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)C(=O)n2ncnc2N
#
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
 4H9  4H9  (5-amino-1H-1,2,4-triazol-1-yl)(4-methoxyphenyl)methanone  ligand  26  16  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4H9
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
 4H9  C4   C  CR16  0  -0.334   2.5926   1.3170  -0.5253
 4H9  C5   C  CR16  0  -0.236   1.2359   1.5441  -0.4789
 4H9  C6   C  CR6   0  -0.073   0.3517   0.5450  -0.0553
 4H9  C7   C  CR16  0  -0.219   0.8778  -0.6776   0.3553
 4H9  C8   C  CR16  0  -0.378   2.2437  -0.9075   0.3408
 4H9  N12  N  N     0  -0.277  -1.7455  -1.3108  -0.7149
 4H9  C13  C  CR15  0   0.052  -2.9101  -1.8784  -0.7575
 4H9  C15  C  CR5   0   0.677  -3.3825  -0.0198   0.0838
 4H9  C3   C  CR6   0   0.400   3.1132   0.0856  -0.1109
 4H9  C9   C  C     0   0.546  -1.0744   0.9026   0.0363
 4H9  C1   C  CH3   0  -0.441   5.0300  -1.2690   0.2363
 4H9  N14  N  N     0  -0.510  -3.9475  -1.1465  -0.2844
 4H9  N11  N  NR5   0  -0.426  -2.0278  -0.0947  -0.1548
 4H9  O10  O  O     0  -0.427  -1.4451   2.0340   0.2710
 4H9  O2   O  O2    0  -0.459   4.4415  -0.0477  -0.1765
 4H9  H3   H  HCR6  0   0.272   3.2642   2.0907  -0.8752
 4H9  H1   H  HCR6  0   0.269   0.8558   2.5069  -0.7936
 4H9  H2   H  HCR6  0   0.268   0.2316  -1.4654   0.7126
 4H9  H4   H  HCR6  0   0.289   2.6092  -1.8636   0.6877
 4H9  H5   H  HCR5  0   0.278  -3.0360  -2.8727  -1.1597
 4H9  H6   H  HCH3  0   0.235   4.8283  -1.4806   1.2889
 4H9  H7   H  HCH3  0   0.235   4.6862  -2.1106  -0.3694
 4H9  H8   H  HCH3  0   0.265   6.1019  -1.1539   0.0998
 4H9  H10  H  HNH2  0   0.411  -5.0110   0.9873   0.6631
 4H9  H9   H  HNH2  0   0.420  -3.5666   1.9170   0.6745
 4H9  N16  N  NH2   0  -0.837  -4.0052   1.0126   0.6570

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
 4H9  C1   O2   single    1.417  0.020  1.417
 4H9  O2   C3   single    1.337  0.020  1.337
 4H9  C3   C4   aromatic  1.400  0.020  1.400
 4H9  C3   C8   aromatic  1.395  0.020  1.395
 4H9  C4   C5   aromatic  1.376  0.020  1.376
 4H9  C8   C7   aromatic  1.385  0.020  1.385
 4H9  C5   C6   aromatic  1.400  0.020  1.400
 4H9  C7   C6   aromatic  1.393  0.020  1.393
 4H9  C6   C9   single    1.473  0.020  1.473
 4H9  N12  N11  aromatic  1.368  0.020  1.368
 4H9  N12  C13  aromatic  1.296  0.020  1.296
 4H9  C9   N11  single    1.393  0.020  1.393
 4H9  C9   O10  double    1.213  0.020  1.213
 4H9  N11  C15  aromatic  1.378  0.020  1.378
 4H9  C13  N14  aromatic  1.355  0.020  1.355
 4H9  C15  N14  aromatic  1.313  0.020  1.313
 4H9  C15  N16  single    1.335  0.020  1.335
 4H9  C4   H3   single    0.930  0.020  1.080
 4H9  C5   H1   single    0.930  0.020  1.080
 4H9  C7   H2   single    0.930  0.020  1.080
 4H9  C8   H4   single    0.930  0.020  1.080
 4H9  C13  H5   single    0.930  0.020  1.080
 4H9  C1   H6   single    0.970  0.020  1.090
 4H9  C1   H7   single    0.970  0.020  1.090
 4H9  C1   H8   single    0.970  0.020  1.090
 4H9  N16  H10  single    0.890  0.020  1.040
 4H9  N16  H9   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
 4H9  H3   C4   C3   119.58  3.000
 4H9  H3   C4   C5   120.30  3.000
 4H9  C3   C4   C5   120.12  3.000
 4H9  H1   C5   C6   120.08  3.000
 4H9  H1   C5   C4   118.91  3.000
 4H9  C6   C5   C4   121.00  3.000
 4H9  C9   C6   C7   124.08  3.000
 4H9  C9   C6   C5   117.20  3.000
 4H9  C7   C6   C5   118.50  3.000
 4H9  H2   C7   C8   118.19  3.000
 4H9  H2   C7   C6   120.80  3.000
 4H9  C8   C7   C6   121.00  3.000
 4H9  H4   C8   C3   121.52  3.000
 4H9  H4   C8   C7   118.49  3.000
 4H9  C3   C8   C7   119.99  3.000
 4H9  N11  N12  C13  102.55  3.000
 4H9  H5   C13  N14  122.56  3.000
 4H9  H5   C13  N12  121.34  3.000
 4H9  N14  C13  N12  116.10  3.000
 4H9  N16  C15  N11  125.11  3.000
 4H9  N16  C15  N14  125.68  3.000
 4H9  N11  C15  N14  109.15  3.000
 4H9  O2   C3   C8   124.35  3.000
 4H9  C8   C3   C4   119.36  3.000
 4H9  O2   C3   C4   116.28  3.000
 4H9  O10  C9   N11  119.01  3.000
 4H9  O10  C9   C6   122.28  3.000
 4H9  N11  C9   C6   118.70  3.000
 4H9  H8   C1   H7   108.81  3.000
 4H9  H8   C1   H6   108.89  3.000
 4H9  H7   C1   H6   109.09  3.000
 4H9  H8   C1   O2   106.36  3.000
 4H9  H7   C1   O2   111.82  3.000
 4H9  H6   C1   O2   111.77  3.000
 4H9  C15  N14  C13  103.41  3.000
 4H9  C9   N11  C15  127.62  3.000
 4H9  C15  N11  N12  108.79  3.000
 4H9  C9   N11  N12  123.46  3.000
 4H9  C1   O2   C3   118.97  3.000
 4H9  H9   N16  H10  117.31  3.000
 4H9  H9   N16  C15  119.98  3.000
 4H9  H10  N16  C15  116.71  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
 4H9  CONST_01  C7   C8   C3   C4     0.00   0.0  0
 4H9  CONST_02  C7   C6   C5   C4     0.00   0.0  0
 4H9  CONST_03  C8   C3   C4   C5     0.00   0.0  0
 4H9  CONST_04  C8   C7   C6   C5     0.00   0.0  0
 4H9  CONST_05  C3   C4   C5   C6     0.00   0.0  0
 4H9  CONST_06  C3   C8   C7   C6     0.00   0.0  0
 4H9  CONST_07  N14  C15  N11  N12    0.00   0.0  0
 4H9  CONST_08  C15  N14  C13  N12    0.00   0.0  0
 4H9  CONST_09  C15  N11  N12  C13    0.00   0.0  0
 4H9  CONST_10  N11  C15  N14  C13    0.00   0.0  0
 4H9  CONST_11  N11  N12  C13  N14    0.00   0.0  0
 4H9  CONST_12  C9   C6   C5   C4   180.00   0.0  0
 4H9  CONST_13  O2   C3   C4   C5   180.00   0.0  0
 4H9  CONST_14  O2   C3   C8   C7   180.00   0.0  0
 4H9  CONST_15  C9   C6   C7   C8   180.00   0.0  0
 4H9  CONST_16  N16  C15  N11  N12  180.00   0.0  0
 4H9  CONST_17  C9   N11  N12  C13  180.00   0.0  0
 4H9  CONST_18  N16  C15  N14  C13  180.00   0.0  0
 4H9  CONST_19  N14  C15  N11  C9   180.00   0.0  0
 4H9  CONST_21  C15  N11  C9   C6   180.00   0.0  0
 4H9  CONST_22  H4   C8   C3   C4   180.00   0.0  0
 4H9  CONST_23  H2   C7   C6   C5   180.00   0.0  0
 4H9  CONST_24  H3   C4   C5   C6   180.00   0.0  0
 4H9  CONST_25  H1   C5   C6   C7   180.00   0.0  0
 4H9  CONST_26  H5   C13  N14  C15  180.00   0.0  0
 4H9  CONST_28  O10  C9   N11  C15    0.00   0.0  0
 4H9  CONST_29  H10  N16  C15  N14    0.00   0.0  0
 4H9  Var_01    N11  C9   C6   C5   151.01  30.0  2
 4H9  Var_02    H6   C1   O2   C3   -61.22  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
 4H9  plan-1  C6   0.020
 4H9  plan-1  N12  0.020
 4H9  plan-1  C13  0.020
 4H9  plan-1  C15  0.020
 4H9  plan-1  C9   0.020
 4H9  plan-1  N14  0.020
 4H9  plan-1  N11  0.020
 4H9  plan-1  O10  0.020
 4H9  plan-1  H5   0.020
 4H9  plan-1  N16  0.020
 4H9  plan-2  C4   0.020
 4H9  plan-2  C5   0.020
 4H9  plan-2  C6   0.020
 4H9  plan-2  C7   0.020
 4H9  plan-2  C8   0.020
 4H9  plan-2  C3   0.020
 4H9  plan-2  C9   0.020
 4H9  plan-2  O2   0.020
 4H9  plan-2  H3   0.020
 4H9  plan-2  H1   0.020
 4H9  plan-2  H2   0.020
 4H9  plan-2  H4   0.020
 4H9  plan-3  C15  0.020
 4H9  plan-3  H10  0.020
 4H9  plan-3  H9   0.020
 4H9  plan-3  N16  0.020

