# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 15:25:57 2022
#   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  23  13  .  2022-03-29  2022-03-29
;
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  -0.124  -19.7757  12.8647  24.9595
 UW7  C4   C  CH1    0  -0.363  -23.1404  12.3696  28.0138
 UW7  C5   C  CH2    0  -0.500  -21.9022  13.2644  27.8943
 UW7  C6   C  CR5    0   0.364  -21.2325  12.9757  26.6031
 UW7  C7   C  C      0   0.417  -24.0765  12.7927  29.1684
 UW7  N    N  NR5    0  -0.333  -19.9971  13.3057  26.1914
 UW7  C    C  CH3    0  -0.529  -18.9827  14.0332  26.9147
 UW7  O    O  OC    -1  -0.607  -24.7010  11.8726  29.7333
 UW7  C1   C  CR5    0   0.105  -21.7662  12.2991  25.5370
 UW7  C2   C  CH2    0  -0.504  -23.1429  11.7339  25.5360
 UW7  C3   C  CH2    0  -0.449  -23.9308  12.3565  26.6937
 UW7  N2   N  N      0  -0.334  -20.8409  12.2546  24.5572
 UW7  O1   O  O      0  -0.600  -24.1608  14.0135  29.4122
 UW7  H1   H  HCH1   0   0.214  -22.8042  11.3444  28.2048
 UW7  H2   H  HCH2   0   0.252  -21.2239  13.0942  28.7357
 UW7  H3   H  HCH2   0   0.250  -22.1989  14.3153  27.9431
 UW7  H4   H  HCH3   0   0.273  -18.0965  14.0989  26.2909
 UW7  H5   H  HCH3   0   0.262  -19.3297  15.0372  27.1522
 UW7  H6   H  HCH3   0   0.263  -18.7318  13.5163  27.8392
 UW7  H8   H  HCH2   0   0.247  -23.6454  11.9272  24.5854
 UW7  H9   H  HCH2   0   0.238  -23.1084  10.6461  25.6525
 UW7  H10  H  HCH2   0   0.223  -24.2065  13.3838  26.4340
 UW7  H11  H  HCH2   0   0.236  -24.8627  11.8046  26.8310

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  1.292  0.020  1.292
 UW7  N2  C1   aromatic  1.348  0.020  1.348
 UW7  N1  N    aromatic  1.327  0.020  1.327
 UW7  C2  C1   single    1.488  0.020  1.488
 UW7  C2  C3   single    1.532  0.020  1.532
 UW7  C1  C6   aromatic  1.371  0.020  1.371
 UW7  N   C6   aromatic  1.343  0.020  1.343
 UW7  N   C    single    1.443  0.020  1.443
 UW7  C6  C5   single    1.483  0.020  1.483
 UW7  C3  C4   single    1.539  0.020  1.539
 UW7  C5  C4   single    1.532  0.020  1.532
 UW7  C4  C7   single    1.545  0.020  1.545
 UW7  O1  C7   deloc     1.248  0.020  1.248
 UW7  C7  O    deloc     1.247  0.020  1.247
 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  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    107.97  3.000
 UW7  H1   C4  C3   107.41  3.000
 UW7  H1   C4  C7   108.16  3.000
 UW7  C3   C4  C7   109.40  3.000
 UW7  H1   C4  C5   108.18  3.000
 UW7  C7   C4  C5   112.82  3.000
 UW7  C3   C4  C5   110.68  3.000
 UW7  H3   C5  H2   106.46  3.000
 UW7  H3   C5  C6   110.40  3.000
 UW7  H2   C5  C6   111.06  3.000
 UW7  H3   C5  C4   109.79  3.000
 UW7  H2   C5  C4   110.50  3.000
 UW7  C6   C5  C4   108.61  3.000
 UW7  C1   C6  N    103.94  3.000
 UW7  N    C6  C5   129.37  3.000
 UW7  C1   C6  C5   126.68  3.000
 UW7  O1   C7  O    126.83  3.000
 UW7  O    C7  C4   116.09  3.000
 UW7  O1   C7  C4   117.05  3.000
 UW7  C    N   C6   128.09  3.000
 UW7  C    N   N1   121.05  3.000
 UW7  C6   N   N1   110.87  3.000
 UW7  H6   C   H5   109.04  3.000
 UW7  H6   C   H4   109.18  3.000
 UW7  H5   C   H4   109.26  3.000
 UW7  H6   C   N    110.39  3.000
 UW7  H5   C   N    110.51  3.000
 UW7  H4   C   N    108.44  3.000
 UW7  N2   C1  C2   128.45  3.000
 UW7  C2   C1  C6   123.24  3.000
 UW7  N2   C1  C6   108.31  3.000
 UW7  H9   C2  H8   106.43  3.000
 UW7  H9   C2  C3   109.85  3.000
 UW7  H8   C2  C3   110.42  3.000
 UW7  H9   C2  C1   110.38  3.000
 UW7  H8   C2  C1   111.03  3.000
 UW7  C3   C2  C1   108.71  3.000
 UW7  H11  C3  H10  106.81  3.000
 UW7  H11  C3  C2   109.18  3.000
 UW7  H10  C3  C2   109.36  3.000
 UW7  H11  C3  C4   109.57  3.000
 UW7  H10  C3  C4   108.96  3.000
 UW7  C2   C3  C4   112.80  3.000
 UW7  C1   N2  N1   108.91  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  Var_01    C1  C2  C3  C4  -46.30  30.0  1
 UW7  Var_02    C1  C6  C5  C4   15.36  30.0  1
 UW7  Var_03    C3  C2  C1  C6   15.42  30.0  1
 UW7  Var_04    H4  C   N   N1   -1.34  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-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

