# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 20:27:44 2020
#   Inital geometry file: a 50 line input string
#   Ligand name: 1-butyl-1H-1,2,4-triazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCn1cncn1
#
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
 40R  40R  1-butyl-1H-1,2,4-triazole  ligand  20  9  .  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_40R
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
 40R  N1   N  NR5   0  -0.257   0.8972   0.3005   0.2668
 40R  C2   C  CH2   0  -0.429  -2.9148   0.2630   0.2493
 40R  N3   N  N     0  -0.265   1.4173  -0.8561   0.6849
 40R  C4   C  CH2   0  -0.277  -0.4584   0.6841   0.6028
 40R  C5   C  CR15  0   0.108   1.7838   0.9424  -0.4956
 40R  C6   C  CR15  0  -0.000   2.6156  -0.8514   0.1498
 40R  C1   C  CH3   0  -0.662  -3.9708  -0.5343  -0.5026
 40R  C3   C  CH2   0  -0.426  -1.4981  -0.1408  -0.1405
 40R  N2   N  N     0  -0.465   2.8926   0.2405  -0.5913
 40R  H1   H  HCH2  0   0.221  -3.0552   1.3306   0.0573
 40R  H2   H  HCH2  0   0.221  -3.0471   0.1258   1.3265
 40R  H3   H  HCH2  0   0.265  -0.5785   0.5829   1.6822
 40R  H4   H  HCH2  0   0.263  -0.5604   1.7417   0.3595
 40R  H5   H  HCR5  0   0.299   1.5847   1.9016  -0.9489
 40R  H6   H  HCR5  0   0.270   3.3138  -1.6602   0.3041
 40R  H7   H  HCH3  0   0.231  -4.9775  -0.2392  -0.2064
 40R  H8   H  HCH3  0   0.220  -3.8851  -0.3840  -1.5802
 40R  H9   H  HCH3  0   0.220  -3.8700  -1.6040  -0.3104
 40R  H10  H  HCH2  0   0.233  -1.3450  -1.2011   0.0765
 40R  H11  H  HCH2  0   0.231  -1.3582  -0.0116  -1.2176

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
 40R  N3  C6   aromatic  1.312  0.020  1.312
 40R  N3  N1   aromatic  1.335  0.020  1.335
 40R  C6  N2   aromatic  1.348  0.020  1.348
 40R  N1  C4   single    1.448  0.020  1.448
 40R  N1  C5   aromatic  1.334  0.020  1.334
 40R  C4  C3   single    1.521  0.020  1.521
 40R  N2  C5   aromatic  1.316  0.020  1.316
 40R  C3  C2   single    1.524  0.020  1.524
 40R  C2  C1   single    1.522  0.020  1.522
 40R  C2  H1   single    0.970  0.020  1.090
 40R  C2  H2   single    0.970  0.020  1.090
 40R  C4  H3   single    0.970  0.020  1.090
 40R  C4  H4   single    0.970  0.020  1.090
 40R  C5  H5   single    0.930  0.020  1.080
 40R  C6  H6   single    0.930  0.020  1.080
 40R  C1  H7   single    0.970  0.020  1.090
 40R  C1  H8   single    0.970  0.020  1.090
 40R  C1  H9   single    0.970  0.020  1.090
 40R  C3  H10  single    0.970  0.020  1.090
 40R  C3  H11  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
 40R  C5   N1  C4   128.85  3.000
 40R  C5   N1  N3   109.69  3.000
 40R  C4   N1  N3   121.42  3.000
 40R  H2   C2  H1   106.24  3.000
 40R  H2   C2  C3   109.34  3.000
 40R  H1   C2  C3   109.45  3.000
 40R  H2   C2  C1   109.69  3.000
 40R  H1   C2  C1   109.61  3.000
 40R  C3   C2  C1   112.33  3.000
 40R  C6   N3  N1   102.99  3.000
 40R  H4   C4  H3   107.50  3.000
 40R  H4   C4  C3   110.67  3.000
 40R  H3   C4  C3   110.98  3.000
 40R  H4   C4  N1   107.02  3.000
 40R  H3   C4  N1   107.94  3.000
 40R  C3   C4  N1   112.50  3.000
 40R  H5   C5  N2   126.79  3.000
 40R  H5   C5  N1   123.03  3.000
 40R  N2   C5  N1   110.18  3.000
 40R  H6   C6  N2   123.53  3.000
 40R  H6   C6  N3   121.98  3.000
 40R  N2   C6  N3   114.49  3.000
 40R  H9   C1  H8   107.55  3.000
 40R  H9   C1  H7   107.63  3.000
 40R  H8   C1  H7   107.67  3.000
 40R  H9   C1  C2   111.24  3.000
 40R  H8   C1  C2   111.17  3.000
 40R  H7   C1  C2   111.39  3.000
 40R  H11  C3  H10  106.98  3.000
 40R  H11  C3  C4   109.25  3.000
 40R  H10  C3  C4   109.47  3.000
 40R  H11  C3  C2   109.85  3.000
 40R  H10  C3  C2   109.66  3.000
 40R  C4   C3  C2   111.52  3.000
 40R  C6   N2  C5   102.64  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
 40R  CONST_01  N2  C6  N3  N1    0.00   0.0  0
 40R  CONST_02  C6  N2  C5  N1    0.00   0.0  0
 40R  CONST_03  C5  N2  C6  N3    0.00   0.0  0
 40R  CONST_04  N2  C5  N1  N3    0.00   0.0  0
 40R  CONST_05  C6  N3  N1  C5    0.00   0.0  0
 40R  CONST_06  C6  N3  N1  C4  180.00   0.0  0
 40R  CONST_07  N2  C5  N1  C4  180.00   0.0  0
 40R  CONST_08  H6  C6  N3  N1  180.00   0.0  0
 40R  CONST_09  H5  C5  N1  N3  180.00   0.0  0
 40R  Var_01    C3  C4  N1  N3  -71.52  30.0  2
 40R  Var_02    C2  C3  C4  N1  178.91  30.0  3
 40R  Var_03    C1  C2  C3  C4  178.98  30.0  3
 40R  Var_04    H7  C1  C2  C3  179.53  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
 40R  plan-1  N1  0.020
 40R  plan-1  N3  0.020
 40R  plan-1  C4  0.020
 40R  plan-1  C5  0.020
 40R  plan-1  C6  0.020
 40R  plan-1  N2  0.020
 40R  plan-1  H5  0.020
 40R  plan-1  H6  0.020

