# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 17:12:03 2020
#   Inital geometry file: a 87 line input string
#   Ligand name: N-{[2-(3,5-dimethyl-4H-1,2,4-triazol-4-yl)phenyl]methyl}acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)NCc1ccccc1n2c(C)nnc2C
#
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
 BWM  BWM  N-{[2-(3,5-dimethyl-4H-1,2,4-triazol-4-yl)phenyl]methyl}acetamide  ligand  34  18  .  2022-03-15  2022-03-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BWM
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
 BWM  C4   C  CR16  0  -0.326  -1.5832   2.6001   0.3652
 BWM  C5   C  CR16  0  -0.226  -2.8332   2.5537  -0.2364
 BWM  C6   C  CR16  0  -0.276  -3.2829   1.3739  -0.8092
 BWM  N1   N  NR5   0  -0.561  -0.4421  -0.8796  -0.1514
 BWM  C7   C  CR16  0  -0.238  -2.4779   0.2454  -0.7705
 BWM  C8   C  CR6   0   0.237  -1.2301   0.3012  -0.1661
 BWM  N2   N  N     0  -0.337   0.8060  -2.5247  -0.8230
 BWM  C9   C  CR5   0   0.378   0.2894  -1.3875  -1.1840
 BWM  C10  C  CH3   0  -0.748   0.4378  -0.7236  -2.4991
 BWM  C11  C  CR5   0   0.394  -0.3338  -1.7959   0.8525
 BWM  C12  C  CH3   0  -0.754  -0.9826  -1.6560   2.1762
 BWM  N3   N  N     0  -0.343   0.4099  -2.7837   0.4516
 BWM  O    O  O     0  -0.495   2.5500  -0.4485   1.3195
 BWM  C1   C  C     0   0.532   2.5680   0.2900   0.3459
 BWM  C    C  CH3   0  -0.779   3.5909   0.1366  -0.7507
 BWM  N    N  NH1   0  -0.620   1.6777   1.2853   0.1614
 BWM  C3   C  CR6   0   0.124  -0.7583   1.4812   0.4114
 BWM  H1   H  HCR6  0   0.265  -1.2349   3.5281   0.8021
 BWM  H2   H  HCR6  0   0.267  -3.4515   3.4411  -0.2622
 BWM  H3   H  HCR6  0   0.269  -4.2543   1.3276  -1.2828
 BWM  H4   H  HCR6  0   0.277  -2.8177  -0.6863  -1.2047
 BWM  H5   H  HCH3  0   0.251   0.8058   0.2969  -2.3923
 BWM  H6   H  HCH3  0   0.271   1.1408  -1.2835  -3.1112
 BWM  H7   H  HCH3  0   0.269  -0.5123  -0.6745  -3.0325
 BWM  H8   H  HCH3  0   0.261  -2.0342  -1.3859   2.0819
 BWM  H9   H  HCH3  0   0.273  -0.9156  -2.5974   2.7165
 BWM  H10  H  HCH3  0   0.264  -0.4957  -0.8895   2.7810
 BWM  H11  H  HCH3  0   0.265   3.4684  -0.8439  -1.2119
 BWM  H12  H  HCH3  0   0.249   3.5158   0.8940  -1.5282
 BWM  H13  H  HCH3  0   0.270   4.5931   0.1719  -0.3247
 BWM  H14  H  HNH1  0   0.405   1.7886   1.8955  -0.6320
 BWM  H15  H  HCH2  0   0.273   0.6681   0.8901   1.9110
 BWM  H16  H  HCH2  0   0.277   0.7161   2.5828   1.4767
 BWM  C2   C  CH2   0  -0.369   0.5957   1.5772   1.0688

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
 BWM  C6   C7   aromatic  1.387  0.020  1.387
 BWM  C6   C5   aromatic  1.386  0.020  1.386
 BWM  C7   C8   aromatic  1.388  0.020  1.388
 BWM  C5   C4   aromatic  1.388  0.020  1.388
 BWM  C8   N1   single    1.420  0.020  1.420
 BWM  C8   C3   aromatic  1.396  0.020  1.396
 BWM  C4   C3   aromatic  1.391  0.020  1.391
 BWM  N1   C9   aromatic  1.364  0.020  1.364
 BWM  N1   C11  aromatic  1.364  0.020  1.364
 BWM  C10  C9   single    1.481  0.020  1.481
 BWM  C3   C2   single    1.508  0.020  1.508
 BWM  C12  C11  single    1.481  0.020  1.481
 BWM  C9   N2   aromatic  1.300  0.020  1.300
 BWM  C11  N3   aromatic  1.300  0.020  1.300
 BWM  N2   N3   aromatic  1.360  0.020  1.360
 BWM  C2   N    single    1.442  0.020  1.442
 BWM  N    C1   single    1.348  0.020  1.348
 BWM  C1   O    double    1.222  0.020  1.222
 BWM  C1   C    single    1.507  0.020  1.507
 BWM  C4   H1   single    0.930  0.020  1.080
 BWM  C5   H2   single    0.930  0.020  1.080
 BWM  C6   H3   single    0.930  0.020  1.080
 BWM  C7   H4   single    0.930  0.020  1.080
 BWM  C10  H5   single    0.970  0.020  1.090
 BWM  C10  H6   single    0.970  0.020  1.090
 BWM  C10  H7   single    0.970  0.020  1.090
 BWM  C12  H8   single    0.970  0.020  1.090
 BWM  C12  H9   single    0.970  0.020  1.090
 BWM  C12  H10  single    0.970  0.020  1.090
 BWM  C    H11  single    0.970  0.020  1.090
 BWM  C    H12  single    0.970  0.020  1.090
 BWM  C    H13  single    0.970  0.020  1.090
 BWM  N    H14  single    0.860  0.020  1.020
 BWM  C2   H15  single    0.970  0.020  1.090
 BWM  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
 BWM  H1   C4   C3   119.01  3.000
 BWM  H1   C4   C5   119.55  3.000
 BWM  C3   C4   C5   121.44  3.000
 BWM  H2   C5   C6   120.18  3.000
 BWM  H2   C5   C4   119.84  3.000
 BWM  C6   C5   C4   119.98  3.000
 BWM  H3   C6   C7   119.92  3.000
 BWM  H3   C6   C5   120.57  3.000
 BWM  C7   C6   C5   119.52  3.000
 BWM  C11  N1   C9   105.35  3.000
 BWM  C11  N1   C8   127.63  3.000
 BWM  C9   N1   C8   126.85  3.000
 BWM  H4   C7   C8   119.44  3.000
 BWM  H4   C7   C6   120.46  3.000
 BWM  C8   C7   C6   120.10  3.000
 BWM  C3   C8   C7   121.20  3.000
 BWM  C3   C8   N1   120.75  3.000
 BWM  C7   C8   N1   118.05  3.000
 BWM  N3   N2   C9   108.13  3.000
 BWM  C10  C9   N2   126.79  3.000
 BWM  N2   C9   N1   109.19  3.000
 BWM  C10  C9   N1   124.01  3.000
 BWM  H7   C10  H6   108.12  3.000
 BWM  H7   C10  H5   107.45  3.000
 BWM  H6   C10  H5   108.60  3.000
 BWM  H7   C10  C9   111.55  3.000
 BWM  H6   C10  C9   109.51  3.000
 BWM  H5   C10  C9   111.51  3.000
 BWM  N3   C11  C12  126.74  3.000
 BWM  N3   C11  N1   109.21  3.000
 BWM  C12  C11  N1   124.05  3.000
 BWM  H10  C12  H9   107.78  3.000
 BWM  H10  C12  H8   107.72  3.000
 BWM  H9   C12  H8   108.48  3.000
 BWM  H10  C12  C11  111.50  3.000
 BWM  H9   C12  C11  109.60  3.000
 BWM  H8   C12  C11  111.64  3.000
 BWM  C11  N3   N2   108.13  3.000
 BWM  N    C1   C    115.07  3.000
 BWM  C    C1   O    121.88  3.000
 BWM  N    C1   O    123.05  3.000
 BWM  H13  C    H12  108.68  3.000
 BWM  H13  C    H11  107.33  3.000
 BWM  H12  C    H11  108.42  3.000
 BWM  H13  C    C1   109.66  3.000
 BWM  H12  C    C1   113.72  3.000
 BWM  H11  C    C1   108.84  3.000
 BWM  H14  N    C2   117.12  3.000
 BWM  H14  N    C1   118.85  3.000
 BWM  C2   N    C1   123.98  3.000
 BWM  C2   C3   C8   122.52  3.000
 BWM  C2   C3   C4   119.72  3.000
 BWM  C8   C3   C4   117.77  3.000
 BWM  H16  C2   H15  106.55  3.000
 BWM  H16  C2   C3   108.69  3.000
 BWM  H15  C2   C3   110.88  3.000
 BWM  H16  C2   N    109.80  3.000
 BWM  H15  C2   N    108.00  3.000
 BWM  C3   C2   N    112.73  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
 BWM  CONST_01  C7   C6   C5   C4      0.00   0.0  0
 BWM  CONST_02  C7   C8   C3   C4      0.00   0.0  0
 BWM  CONST_03  N1   C8   C3   C4    180.00   0.0  0
 BWM  CONST_04  C8   C7   C6   C5      0.00   0.0  0
 BWM  CONST_05  C8   C3   C4   C5      0.00   0.0  0
 BWM  CONST_06  N1   C8   C7   C6    180.00   0.0  0
 BWM  CONST_07  C3   C8   C7   C6      0.00   0.0  0
 BWM  CONST_08  C3   C4   C5   C6      0.00   0.0  0
 BWM  CONST_09  N3   N2   C9   N1      0.00   0.0  0
 BWM  CONST_10  N2   N3   C11  N1      0.00   0.0  0
 BWM  CONST_13  N2   C9   N1   C8    180.00   0.0  0
 BWM  CONST_14  N3   C11  N1   C8    180.00   0.0  0
 BWM  CONST_15  C11  N1   C9   N2      0.00   0.0  0
 BWM  CONST_17  N3   C11  N1   C9      0.00   0.0  0
 BWM  CONST_18  C11  N3   N2   C9      0.00   0.0  0
 BWM  CONST_20  C2   C3   C4   C5    180.00   0.0  0
 BWM  CONST_21  C2   C3   C8   N1      0.00   0.0  0
 BWM  CONST_22  C2   C3   C8   C7    180.00   0.0  0
 BWM  CONST_23  C10  C9   N1   C8      0.00   0.0  0
 BWM  CONST_24  C12  C11  N1   C8      0.00   0.0  0
 BWM  CONST_25  C12  C11  N3   N2    180.00   0.0  0
 BWM  CONST_26  C12  C11  N1   C9    180.00   0.0  0
 BWM  CONST_27  C11  N1   C9   C10   180.00   0.0  0
 BWM  CONST_28  N3   N2   C9   C10   180.00   0.0  0
 BWM  CONST_29  H3   C6   C5   C4    180.00   0.0  0
 BWM  CONST_30  H4   C7   C6   C5    180.00   0.0  0
 BWM  CONST_31  H1   C4   C5   C6    180.00   0.0  0
 BWM  CONST_32  H2   C5   C6   C7    180.00   0.0  0
 BWM  CONST_33  C2   N    C1   O       0.00   0.0  0
 BWM  CONST_34  C2   N    C1   C     180.00   0.0  0
 BWM  CONST_35  H14  N    C1   O     180.00   0.0  0
 BWM  Var_01    N    C2   C3   C4   -119.57  30.0  2
 BWM  Var_02    H5   C10  C9   N1     54.58  30.0  2
 BWM  Var_03    H8   C12  C11  N1     48.20  30.0  2
 BWM  Var_04    C3   C2   N    C1   -120.62  30.0  2
 BWM  Var_05    H11  C    C1   O      61.90  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
 BWM  plan-1  N1   0.020
 BWM  plan-1  C8   0.020
 BWM  plan-1  N2   0.020
 BWM  plan-1  C9   0.020
 BWM  plan-1  C10  0.020
 BWM  plan-1  C11  0.020
 BWM  plan-1  C12  0.020
 BWM  plan-1  N3   0.020
 BWM  plan-2  C4   0.020
 BWM  plan-2  C5   0.020
 BWM  plan-2  C6   0.020
 BWM  plan-2  N1   0.020
 BWM  plan-2  C7   0.020
 BWM  plan-2  C8   0.020
 BWM  plan-2  C3   0.020
 BWM  plan-2  H1   0.020
 BWM  plan-2  H2   0.020
 BWM  plan-2  H3   0.020
 BWM  plan-2  H4   0.020
 BWM  plan-2  C2   0.020
 BWM  plan-3  O    0.020
 BWM  plan-3  C1   0.020
 BWM  plan-3  C    0.020
 BWM  plan-3  N    0.020
 BWM  plan-3  H14  0.020
 BWM  plan-3  C2   0.020

