# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 04:22:28 2021
#   Inital geometry file: a 61 line input string
#   Ligand name: (6S)-1-methyl-4,5,6,7-tetrahydro-1H-benzotriazole-6-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1nnc2CC[C@@H](Cc12)C(O)=O
#
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
 UW7  UW7  '(6S)-1-methyl-4,5,6,7-tetrahydro-1H-benzotriazole-6-carboxylic acid'  ligand  24  13  .  2022-03-29  2022-11-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_UW7
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
 UW7  N1   N  N     0  -0.115  -19.7274  12.8062  25.0593
 UW7  C4   C  CH1   0  -0.386  -23.1800  12.3540  27.9744
 UW7  C5   C  CH2   0  -0.502  -21.9344  13.2652  27.9182
 UW7  C6   C  CR5   0   0.368  -21.2407  12.9751  26.6397
 UW7  C7   C  C     0   0.556  -24.0405  12.7845  29.1355
 UW7  N    N  NR5   0  -0.335  -19.9825  13.2697  26.2745
 UW7  C    C  CH3   0  -0.533  -18.9916  14.0168  27.0134
 UW7  O    O  OH1   0  -0.591  -23.5999  12.3005  30.2897
 UW7  C1   C  CR5   0   0.112  -21.7506  12.2938  25.5657
 UW7  C2   C  CH2   0  -0.512  -23.1367  11.7531  25.5180
 UW7  C3   C  CH2   0  -0.447  -23.9482  12.3878  26.6505
 UW7  N2   N  N     0  -0.331  -20.7895  12.2143  24.6244
 UW7  O1   O  O     0  -0.436  -24.9991  13.5111  29.0474
 UW7  H1   H  HCH1  0   0.288  -22.8329  11.3326  28.1621
 UW7  H2   H  HCH2  0   0.283  -21.2802  13.0781  28.7722
 UW7  H3   H  HCH2  0   0.276  -22.2305  14.3179  27.9660
 UW7  H4   H  HCH3  0   0.278  -18.0866  14.0693  26.4162
 UW7  H5   H  HCH3  0   0.267  -19.3502  15.0238  27.2156
 UW7  H6   H  HCH3  0   0.266  -18.7657  13.5216  27.9549
 UW7  H7   H  HOH1  0   0.482  -24.1460  12.6296  31.0196
 UW7  H8   H  HCH2  0   0.261  -23.6092  11.9672  24.5574
 UW7  H9   H  HCH2  0   0.251  -23.1296  10.6645  25.6259
 UW7  H10  H  HCH2  0   0.243  -24.1769  13.4246  26.3910
 UW7  H11  H  HCH2  0   0.258  -24.9022  11.8683  26.7525

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
 UW7  N2  N1   aromatic  1.291  0.020  1.291
 UW7  N2  C1   aromatic  1.348  0.020  1.348
 UW7  N1  N    aromatic  1.325  0.020  1.325
 UW7  C2  C1   single    1.489  0.020  1.489
 UW7  C2  C3   single    1.531  0.020  1.531
 UW7  C1  C6   aromatic  1.370  0.020  1.370
 UW7  N   C6   aromatic  1.343  0.020  1.343
 UW7  N   C    single    1.444  0.020  1.444
 UW7  C6  C5   single    1.483  0.020  1.483
 UW7  C3  C4   single    1.531  0.020  1.531
 UW7  C5  C4   single    1.544  0.020  1.544
 UW7  C4  C7   single    1.508  0.020  1.508
 UW7  O1  C7   double    1.206  0.020  1.206
 UW7  C7  O    single    1.327  0.020  1.327
 UW7  C4  H1   single    0.970  0.020  1.090
 UW7  C5  H2   single    0.970  0.020  1.090
 UW7  C5  H3   single    0.970  0.020  1.090
 UW7  C   H4   single    0.970  0.020  1.090
 UW7  C   H5   single    0.970  0.020  1.090
 UW7  C   H6   single    0.970  0.020  1.090
 UW7  O   H7   single    0.850  0.020  0.980
 UW7  C2  H8   single    0.970  0.020  1.090
 UW7  C2  H9   single    0.970  0.020  1.090
 UW7  C3  H10  single    0.970  0.020  1.090
 UW7  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
 UW7  N2   N1  N    108.10  3.000
 UW7  H1   C4  C3   109.14  3.000
 UW7  H1   C4  C7   108.37  3.000
 UW7  C3   C4  C7   111.91  3.000
 UW7  H1   C4  C5   107.51  3.000
 UW7  C7   C4  C5   108.65  3.000
 UW7  C3   C4  C5   111.11  3.000
 UW7  H3   C5  H2   107.02  3.000
 UW7  H3   C5  C6   110.63  3.000
 UW7  H2   C5  C6   111.12  3.000
 UW7  H3   C5  C4   110.35  3.000
 UW7  H2   C5  C4   110.71  3.000
 UW7  C6   C5  C4   107.05  3.000
 UW7  C1   C6  N    104.16  3.000
 UW7  N    C6  C5   129.03  3.000
 UW7  C1   C6  C5   126.79  3.000
 UW7  O1   C7  O    123.17  3.000
 UW7  O    C7  C4   112.10  3.000
 UW7  O1   C7  C4   124.70  3.000
 UW7  C    N   C6   128.11  3.000
 UW7  C    N   N1   121.19  3.000
 UW7  C6   N   N1   110.67  3.000
 UW7  H6   C   H5   109.22  3.000
 UW7  H6   C   H4   108.97  3.000
 UW7  H5   C   H4   109.41  3.000
 UW7  H6   C   N    110.48  3.000
 UW7  H5   C   N    110.35  3.000
 UW7  H4   C   N    108.39  3.000
 UW7  H7   O   C7   110.13  3.000
 UW7  N2   C1  C2   128.33  3.000
 UW7  C2   C1  C6   123.52  3.000
 UW7  N2   C1  C6   108.15  3.000
 UW7  H9   C2  H8   106.54  3.000
 UW7  H9   C2  C3   110.06  3.000
 UW7  H8   C2  C3   109.89  3.000
 UW7  H9   C2  C1   110.63  3.000
 UW7  H8   C2  C1   111.10  3.000
 UW7  C3   C2  C1   108.62  3.000
 UW7  H11  C3  H10  106.92  3.000
 UW7  H11  C3  C2   109.59  3.000
 UW7  H10  C3  C2   109.18  3.000
 UW7  H11  C3  C4   110.32  3.000
 UW7  H10  C3  C4   109.34  3.000
 UW7  C2   C3  C4   111.38  3.000
 UW7  C1   N2  N1   108.92  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
 UW7  CONST_01  C6  C1  N2  N1    0.00   0.0  0
 UW7  CONST_02  C1  C6  N   N1    0.00   0.0  0
 UW7  CONST_03  N2  N1  N   C6    0.00   0.0  0
 UW7  CONST_04  C1  N2  N1  N     0.00   0.0  0
 UW7  CONST_05  N2  C1  C6  N     0.00   0.0  0
 UW7  CONST_06  C   N   C6  C5    0.00   0.0  0
 UW7  CONST_07  N2  N1  N   C   180.00   0.0  0
 UW7  CONST_08  C1  C6  N   C   180.00   0.0  0
 UW7  CONST_09  H7  O   C7  C4  180.00   0.0  0
 UW7  Var_01    C1  C2  C3  C4  -46.87  30.0  1
 UW7  Var_02    C1  C6  C5  C4   14.73  30.0  1
 UW7  Var_03    C3  C2  C1  C6   14.48  30.0  1
 UW7  Var_04    H4  C   N   N1   -1.72  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
 UW7  chir_01  C4  C3  C5  C7  negativ

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
 UW7  plan-1  C4  0.020
 UW7  plan-1  C7  0.020
 UW7  plan-1  O   0.020
 UW7  plan-1  O1  0.020
 UW7  plan-1  H7  0.020
 UW7  plan-2  N1  0.020
 UW7  plan-2  C5  0.020
 UW7  plan-2  C6  0.020
 UW7  plan-2  N   0.020
 UW7  plan-2  C   0.020
 UW7  plan-2  C1  0.020
 UW7  plan-2  C2  0.020
 UW7  plan-2  N2  0.020

