# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 07:22:25 2020
#   Inital geometry file: a 72 line input string
#   Ligand name: 3-cyclopropyl-5-methyl-4-phenyl-1,2,4-triazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1nnc(C2CC2)n1c3ccccc3
#
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
 72N  72N  3-cyclopropyl-5-methyl-4-phenyl-1,2,4-triazole  ligand  28  15  .  2022-09-16  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_72N
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
 72N  N1   N  NR5   0  -0.579   0.3266   0.6744  -0.0934
 72N  N3   N  N     0  -0.340   2.4712   0.9707  -0.2745
 72N  C5   C  CR5   0   0.384   0.6108   1.9946   0.0956
 72N  C6   C  CH3   0  -0.750  -0.4036   3.0319   0.3943
 72N  C7   C  CH1   0  -0.372   1.6802  -1.3662  -0.5547
 72N  C8   C  CR6   0   0.280  -0.9439   0.0490  -0.0296
 72N  C10  C  CR16  0  -0.257  -2.4599  -1.4494   1.0657
 72N  C13  C  CR16  0  -0.265  -1.8963   0.3244  -1.0013
 72N  C15  C  CH2   0  -0.468   2.1493  -2.2542   0.5706
 72N  C11  C  CR16  0  -0.243  -3.4217  -1.1736   0.1028
 72N  C12  C  CR16  0  -0.256  -3.1406  -0.2851  -0.9267
 72N  C14  C  CH2   0  -0.473   3.0522  -1.9636  -0.5813
 72N  C2   C  CR5   0   0.436   1.5305   0.0738  -0.3198
 72N  C9   C  CR16  0  -0.250  -1.2183  -0.8335   1.0064
 72N  N4   N  N     0  -0.338   1.8950   2.1733  -0.0075
 72N  H1   H  HCH3  0   0.264  -0.9584   2.7939   1.3025
 72N  H2   H  HCH3  0   0.272   0.0925   3.9890   0.5364
 72N  H3   H  HCH3  0   0.264  -1.1259   3.1395  -0.4152
 72N  H4   H  HCH1  0   0.289   0.9436  -1.7969  -1.2243
 72N  H5   H  HCR6  0   0.268  -2.6768  -2.1383   1.8710
 72N  H6   H  HCR6  0   0.279  -1.6660   1.0043  -1.8116
 72N  H7   H  HCH2  0   0.258   2.3687  -1.7845   1.5209
 72N  H8   H  HCH2  0   0.263   1.6979  -3.2346   0.6456
 72N  H9   H  HCR6  0   0.266  -4.3908  -1.6520   0.1541
 72N  H10  H  HCR6  0   0.269  -3.8874  -0.0700  -1.6791
 72N  H11  H  HCH2  0   0.263   3.2328  -2.7471  -1.3051
 72N  H12  H  HCH2  0   0.259   3.8897  -1.2992  -0.4161
 72N  H13  H  HCR6  0   0.275  -0.4678  -1.0312   1.7605

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
 72N  N4   C5   aromatic  1.301  0.020  1.301
 72N  N4   N3   aromatic  1.360  0.020  1.360
 72N  C6   C5   single    1.481  0.020  1.481
 72N  C5   N1   aromatic  1.364  0.020  1.364
 72N  N3   C2   aromatic  1.301  0.020  1.301
 72N  C2   N1   aromatic  1.364  0.020  1.364
 72N  C2   C7   single    1.467  0.020  1.467
 72N  N1   C8   single    1.418  0.020  1.418
 72N  C15  C14  single    1.492  0.020  1.492
 72N  C15  C7   single    1.508  0.020  1.508
 72N  C14  C7   single    1.497  0.020  1.497
 72N  C8   C13  aromatic  1.388  0.020  1.388
 72N  C8   C9   aromatic  1.388  0.020  1.388
 72N  C13  C12  aromatic  1.388  0.020  1.388
 72N  C9   C10  aromatic  1.387  0.020  1.387
 72N  C12  C11  aromatic  1.389  0.020  1.389
 72N  C10  C11  aromatic  1.389  0.020  1.389
 72N  C6   H1   single    0.970  0.020  1.090
 72N  C6   H2   single    0.970  0.020  1.090
 72N  C6   H3   single    0.970  0.020  1.090
 72N  C7   H4   single    0.970  0.020  1.090
 72N  C10  H5   single    0.930  0.020  1.080
 72N  C13  H6   single    0.930  0.020  1.080
 72N  C15  H7   single    0.970  0.020  1.090
 72N  C15  H8   single    0.970  0.020  1.090
 72N  C11  H9   single    0.930  0.020  1.080
 72N  C12  H10  single    0.930  0.020  1.080
 72N  C14  H11  single    0.970  0.020  1.090
 72N  C14  H12  single    0.970  0.020  1.090
 72N  C9   H13  single    0.930  0.020  1.080

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
 72N  C2   N1   C8   127.17  3.000
 72N  C8   N1   C5   127.42  3.000
 72N  C2   N1   C5   105.39  3.000
 72N  N4   N3   C2   108.07  3.000
 72N  N4   C5   C6   126.57  3.000
 72N  C6   C5   N1   124.28  3.000
 72N  N4   C5   N1   109.14  3.000
 72N  H3   C6   H2   108.21  3.000
 72N  H3   C6   H1   107.62  3.000
 72N  H2   C6   H1   108.39  3.000
 72N  H3   C6   C5   111.90  3.000
 72N  H2   C6   C5   109.29  3.000
 72N  H1   C6   C5   111.31  3.000
 72N  H4   C7   C2   114.80  3.000
 72N  H4   C7   C14  116.94  3.000
 72N  C2   C7   C14  119.23  3.000
 72N  H4   C7   C15  115.98  3.000
 72N  C14  C7   C15   59.55  3.000
 72N  C2   C7   C15  119.36  3.000
 72N  C9   C8   C13  120.86  3.000
 72N  C9   C8   N1   119.41  3.000
 72N  C13  C8   N1   119.73  3.000
 72N  H5   C10  C9   119.61  3.000
 72N  H5   C10  C11  120.25  3.000
 72N  C9   C10  C11  120.14  3.000
 72N  H6   C13  C12  120.46  3.000
 72N  H6   C13  C8   120.17  3.000
 72N  C12  C13  C8   119.37  3.000
 72N  H8   C15  H7   114.64  3.000
 72N  H8   C15  C14  118.84  3.000
 72N  H7   C15  C14  118.07  3.000
 72N  H8   C15  C7   117.09  3.000
 72N  H7   C15  C7   117.55  3.000
 72N  C14  C15  C7    59.84  3.000
 72N  H9   C11  C12  119.96  3.000
 72N  H9   C11  C10  119.98  3.000
 72N  C12  C11  C10  120.06  3.000
 72N  H10  C12  C11  120.20  3.000
 72N  H10  C12  C13  119.63  3.000
 72N  C11  C12  C13  120.16  3.000
 72N  H12  C14  H11  114.69  3.000
 72N  H12  C14  C15  118.05  3.000
 72N  H11  C14  C15  118.45  3.000
 72N  H12  C14  C7   117.51  3.000
 72N  H11  C14  C7   117.00  3.000
 72N  C15  C14  C7    60.61  3.000
 72N  C7   C2   N3   127.51  3.000
 72N  C7   C2   N1   123.29  3.000
 72N  N3   C2   N1   109.20  3.000
 72N  H13  C9   C10  120.65  3.000
 72N  H13  C9   C8   119.94  3.000
 72N  C10  C9   C8   119.40  3.000
 72N  C5   N4   N3   108.20  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
 72N  CONST_01  N3   N4   C5   N1      0.00   0.0  0
 72N  CONST_02  N4   N3   C2   N1      0.00   0.0  0
 72N  CONST_03  C12  C13  C8   N1    180.00   0.0  0
 72N  CONST_04  C10  C9   C8   N1    180.00   0.0  0
 72N  CONST_05  C5   N1   C2   N3      0.00   0.0  0
 72N  CONST_06  C8   N1   C2   N3    180.00   0.0  0
 72N  CONST_07  C2   N3   N4   C5      0.00   0.0  0
 72N  CONST_10  N4   C5   N1   C8    180.00   0.0  0
 72N  CONST_11  C11  C12  C13  C8      0.00   0.0  0
 72N  CONST_12  C11  C10  C9   C8      0.00   0.0  0
 72N  CONST_13  C13  C8   C9   C10     0.00   0.0  0
 72N  CONST_14  C13  C12  C11  C10     0.00   0.0  0
 72N  CONST_16  C9   C8   C13  C12     0.00   0.0  0
 72N  CONST_17  C9   C10  C11  C12     0.00   0.0  0
 72N  CONST_18  N4   C5   N1   C2      0.00   0.0  0
 72N  CONST_20  C7   C2   N1   C5    180.00   0.0  0
 72N  CONST_21  N4   N3   C2   C7    180.00   0.0  0
 72N  CONST_22  C8   N1   C2   C7      0.00   0.0  0
 72N  CONST_23  C6   C5   N4   N3    180.00   0.0  0
 72N  CONST_24  C2   N1   C5   C6    180.00   0.0  0
 72N  CONST_25  C8   N1   C5   C6      0.00   0.0  0
 72N  CONST_26  H6   C13  C8   N1      0.00   0.0  0
 72N  CONST_27  H13  C9   C8   N1      0.00   0.0  0
 72N  CONST_28  H10  C12  C13  C8    180.00   0.0  0
 72N  CONST_29  H5   C10  C9   C8    180.00   0.0  0
 72N  CONST_30  H9   C11  C12  C13   180.00   0.0  0
 72N  Var_01    C15  C7   C2   N1   -101.14  30.0  2
 72N  Var_02    C2   C7   C14  C15   108.83  30.0  1
 72N  Var_03    H11  C14  C15  C7   -106.71  30.0  1
 72N  Var_04    H1   C6   C5   N1     58.11  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 72N  chir_01  C7  C2  C15  C14  both

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
 72N  plan-1  N1   0.020
 72N  plan-1  N3   0.020
 72N  plan-1  C5   0.020
 72N  plan-1  C6   0.020
 72N  plan-1  C7   0.020
 72N  plan-1  C8   0.020
 72N  plan-1  C2   0.020
 72N  plan-1  N4   0.020
 72N  plan-2  N1   0.020
 72N  plan-2  C8   0.020
 72N  plan-2  C10  0.020
 72N  plan-2  C13  0.020
 72N  plan-2  C11  0.020
 72N  plan-2  C12  0.020
 72N  plan-2  C9   0.020
 72N  plan-2  H5   0.020
 72N  plan-2  H6   0.020
 72N  plan-2  H9   0.020
 72N  plan-2  H10  0.020
 72N  plan-2  H13  0.020

