# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 14:57:38 2022
#   Inital geometry file: a 60 line input string
#   Ligand name: [1-(3,4-dichlorophenyl)-1,2,3-triazol-4-yl]methanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCc1cn(nn1)c2ccc(Cl)c(Cl)c2
#
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
 T1Z  T1Z  "[1-(3,4-dichlorophenyl)-1,2,3-triazol-4-yl]methanol"  ligand  22  15  .  2022-08-11  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_T1Z
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
 T1Z  C01  C   CR16  0  -0.285   2.0373  -4.3192  5.0012
 T1Z  C02  C   CR16  0  -0.208   0.7179  -4.7171  4.8938
 T1Z  C03  C   CR6   0  -0.011   0.3202  -5.9672  5.3454
 T1Z  C04  C   CR6   0   0.013   1.2558  -6.8198  5.9208
 T1Z  C05  C   CR16  0  -0.263   2.5760  -6.4211  6.0542
 T1Z  C06  C   CR6   0   0.393   2.9614  -5.1741  5.5876
 T1Z  C08  C   CR15  0  -0.095   5.4215  -5.5332  5.7222
 T1Z  C09  C   CR5   0   0.132   6.4368  -4.6349  5.8987
 T1Z  C12  C   CH2   0  -0.212   7.8972  -4.8939  6.0426
 T1Z  N07  N   NR5   0  -0.387   4.3058  -4.7725  5.7114
 T1Z  N10  N   N     0  -0.293   5.8863  -3.4005  5.9886
 T1Z  N11  N   N     0  -0.093   4.6128  -3.4897  5.8726
 T1Z  O13  O   OH1   0  -0.661   8.6082  -3.8816  5.3744
 T1Z  CL1  CL  CL    0  -0.079   0.7929  -8.3720  6.4930
 T1Z  CL2  CL  CL    0  -0.083  -1.3228  -6.4458  5.1896
 T1Z  H1   H   HCR6  0   0.296   2.3397  -3.3531  4.6236
 T1Z  H2   H   HCR6  0   0.299  -0.0057  -4.0568  4.4363
 T1Z  H3   H   HCR6  0   0.313   3.2796  -7.0728  6.5543
 T1Z  H4   H   HCR5  0   0.322   5.4163  -6.5990  5.5690
 T1Z  H5   H   HCH2  0   0.219   8.1141  -5.8912  5.6411
 T1Z  H6   H   HCH2  0   0.225   8.1493  -4.9263  7.1103
 T1Z  H7   H   HOH1  0   0.458   9.5425  -3.9987  5.5701

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
 T1Z  C02  C01  aromatic  1.382  0.020  1.382
 T1Z  C02  C03  aromatic  1.387  0.020  1.387
 T1Z  C01  C06  aromatic  1.389  0.020  1.389
 T1Z  CL2  C03  single    1.718  0.020  1.718
 T1Z  C03  C04  aromatic  1.390  0.020  1.390
 T1Z  C06  N07  single    1.409  0.020  1.409
 T1Z  C06  C05  aromatic  1.386  0.020  1.386
 T1Z  C08  N07  aromatic  1.350  0.020  1.350
 T1Z  C08  C09  aromatic  1.367  0.020  1.367
 T1Z  N07  N11  aromatic  1.329  0.020  1.329
 T1Z  O13  C12  single    1.406  0.020  1.406
 T1Z  C09  C12  single    1.490  0.020  1.490
 T1Z  C09  N10  aromatic  1.354  0.020  1.354
 T1Z  N11  N10  aromatic  1.282  0.020  1.282
 T1Z  C04  C05  aromatic  1.386  0.020  1.386
 T1Z  C04  CL1  single    1.718  0.020  1.718
 T1Z  C01  H1   single    0.930  0.020  1.080
 T1Z  C02  H2   single    0.930  0.020  1.080
 T1Z  C05  H3   single    0.930  0.020  1.080
 T1Z  C08  H4   single    0.930  0.020  1.080
 T1Z  C12  H5   single    0.970  0.020  1.090
 T1Z  C12  H6   single    0.970  0.020  1.090
 T1Z  O13  H7   single    0.850  0.020  0.980

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
 T1Z  H1   C01  C06  120.78  3.000
 T1Z  H1   C01  C02  119.83  3.000
 T1Z  C06  C01  C02  119.39  3.000
 T1Z  H2   C02  C03  119.75  3.000
 T1Z  H2   C02  C01  119.73  3.000
 T1Z  C03  C02  C01  120.51  3.000
 T1Z  CL2  C03  C04  120.67  3.000
 T1Z  C04  C03  C02  119.62  3.000
 T1Z  CL2  C03  C02  119.71  3.000
 T1Z  CL1  C04  C05  118.99  3.000
 T1Z  CL1  C04  C03  120.70  3.000
 T1Z  C05  C04  C03  120.30  3.000
 T1Z  H3   C05  C06  121.13  3.000
 T1Z  H3   C05  C04  119.40  3.000
 T1Z  C06  C05  C04  119.43  3.000
 T1Z  N07  C06  C05  119.49  3.000
 T1Z  C05  C06  C01  120.73  3.000
 T1Z  N07  C06  C01  119.78  3.000
 T1Z  H4   C08  N07  123.54  3.000
 T1Z  H4   C08  C09  132.25  3.000
 T1Z  N07  C08  C09  104.15  3.000
 T1Z  N10  C09  C12  123.38  3.000
 T1Z  N10  C09  C08  107.79  3.000
 T1Z  C12  C09  C08  128.76  3.000
 T1Z  H6   C12  H5   106.49  3.000
 T1Z  H6   C12  O13  111.56  3.000
 T1Z  H5   C12  O13  112.38  3.000
 T1Z  H6   C12  C09  108.92  3.000
 T1Z  H5   C12  C09  108.45  3.000
 T1Z  O13  C12  C09  108.94  3.000
 T1Z  N11  N07  C08  110.61  3.000
 T1Z  N11  N07  C06  120.43  3.000
 T1Z  C08  N07  C06  128.95  3.000
 T1Z  N11  N10  C09  109.53  3.000
 T1Z  N10  N11  N07  107.92  3.000
 T1Z  H7   O13  C12  107.88  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
 T1Z  CONST_01  C04  C03  C02  C01     0.00   0.0  0
 T1Z  CONST_04  C04  C05  C06  C01     0.00   0.0  0
 T1Z  CONST_05  N07  C06  C01  C02   180.00   0.0  0
 T1Z  CONST_06  C05  C06  C01  C02     0.00   0.0  0
 T1Z  CONST_07  C05  C04  C03  C02     0.00   0.0  0
 T1Z  CONST_08  C06  C01  C02  C03     0.00   0.0  0
 T1Z  CONST_09  C06  C05  C04  C03     0.00   0.0  0
 T1Z  CONST_10  N07  C06  C05  C04   180.00   0.0  0
 T1Z  CONST_13  C09  C08  N07  C06   180.00   0.0  0
 T1Z  CONST_14  N10  N11  N07  C06   180.00   0.0  0
 T1Z  CONST_15  N10  N11  N07  C08     0.00   0.0  0
 T1Z  CONST_16  N11  N10  C09  C08     0.00   0.0  0
 T1Z  CONST_17  N11  N07  C08  C09     0.00   0.0  0
 T1Z  CONST_18  N07  N11  N10  C09     0.00   0.0  0
 T1Z  CONST_19  N10  C09  C08  N07     0.00   0.0  0
 T1Z  CONST_20  CL2  C03  C02  C01   180.00   0.0  0
 T1Z  CONST_21  CL1  C04  C03  C02   180.00   0.0  0
 T1Z  CONST_22  CL2  C03  C04  C05   180.00   0.0  0
 T1Z  CONST_23  CL1  C04  C05  C06   180.00   0.0  0
 T1Z  CONST_24  N07  C08  C09  C12   180.00   0.0  0
 T1Z  CONST_25  N11  N10  C09  C12   180.00   0.0  0
 T1Z  CONST_26  H3   C05  C06  C01   180.00   0.0  0
 T1Z  CONST_27  H1   C01  C02  C03   180.00   0.0  0
 T1Z  CONST_28  H3   C05  C04  C03   180.00   0.0  0
 T1Z  CONST_29  H2   C02  C03  C04   180.00   0.0  0
 T1Z  CONST_30  H1   C01  C06  C05   180.00   0.0  0
 T1Z  CONST_31  H2   C02  C01  C06   180.00   0.0  0
 T1Z  CONST_32  H4   C08  N07  C06     0.00   0.0  0
 T1Z  CONST_33  H1   C01  C06  N07     0.00   0.0  0
 T1Z  CONST_34  H3   C05  C06  N07     0.00   0.0  0
 T1Z  CONST_35  H4   C08  C09  N10   180.00   0.0  0
 T1Z  CONST_36  H4   C08  N07  N11   180.00   0.0  0
 T1Z  Var_01    O13  C12  C09  C08   142.37  30.0  2
 T1Z  Var_02    O13  C12  C09  N10   -40.82  30.0  2
 T1Z  Var_03    H5   C12  C09  C08    19.77  30.0  2
 T1Z  Var_04    H6   C12  C09  C08   -95.74  30.0  2
 T1Z  Var_05    H5   C12  C09  N10  -163.42  30.0  2
 T1Z  Var_06    H6   C12  C09  N10    81.06  30.0  2

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
 T1Z  plan-1  C06  0.020
 T1Z  plan-1  C08  0.020
 T1Z  plan-1  C09  0.020
 T1Z  plan-1  C12  0.020
 T1Z  plan-1  N07  0.020
 T1Z  plan-1  N10  0.020
 T1Z  plan-1  N11  0.020
 T1Z  plan-1  H4   0.020
 T1Z  plan-2  C01  0.020
 T1Z  plan-2  C02  0.020
 T1Z  plan-2  C03  0.020
 T1Z  plan-2  C04  0.020
 T1Z  plan-2  C05  0.020
 T1Z  plan-2  C06  0.020
 T1Z  plan-2  N07  0.020
 T1Z  plan-2  CL1  0.020
 T1Z  plan-2  CL2  0.020
 T1Z  plan-2  H1   0.020
 T1Z  plan-2  H2   0.020
 T1Z  plan-2  H3   0.020

