# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 08:42:50 2022
#   Inital geometry file: a 72 line input string
#   Ligand name: 2-(3-chlorophenyl)-2-methylpropyl hydrogen carbonate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(COC(O)=O)c1cccc(Cl)c1
#
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
 VZ7  VZ7  '2-(3-chlorophenyl)-2-methylpropyl hydrogen carbonate'  ligand  27  15  .  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_VZ7
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
 VZ7  C29  C   CH3    0  -0.669  26.1925  24.6382  -34.8123
 VZ7  C01  C   CH3    0  -0.636  24.1021  25.9084  -35.2251
 VZ7  C02  C   CT     0  -0.231  24.6789  24.5068  -34.9867
 VZ7  C03  C   CH2    0  -0.080  24.0650  23.9638  -33.6910
 VZ7  C05  C   C      0   0.543  24.1089  21.9878  -32.3300
 VZ7  C30  C   CR6    0   0.208  24.3035  23.6014  -36.1542
 VZ7  C31  C   CR16   0  -0.275  22.9547  23.3711  -36.4359
 VZ7  C32  C   CR6    0  -0.025  22.5881  22.5579  -37.4927
 VZ7  C34  C   CR16   0  -0.239  23.5314  21.9498  -38.3068
 VZ7  C35  C   CR16   0  -0.238  24.8691  22.1793  -38.0322
 VZ7  C36  C   CR16   0  -0.328  25.2512  22.9916  -36.9713
 VZ7  O04  O   O2     0  -0.517  24.5241  22.6533  -33.4831
 VZ7  O28  O   O      0  -0.619  23.3512  22.5957  -31.5633
 VZ7  CL3  CL  CL     0  -0.138  20.9001  22.2917  -37.8069
 VZ7  H20  H   HCH3   0   0.236  26.6780  23.6813  -34.6227
 VZ7  H21  H   HCH3   0   0.230  26.6611  25.0877  -35.6893
 VZ7  H22  H   HCH3   0   0.237  26.4042  25.2906  -33.9635
 VZ7  H23  H   HCH3   0   0.232  23.0154  25.8986  -35.3176
 VZ7  H24  H   HCH3   0   0.231  24.3556  26.5708  -34.3949
 VZ7  H25  H   HCH3   0   0.235  24.5107  26.3463  -36.1368
 VZ7  H26  H   HCH2   0   0.201  24.3530  24.6331  -32.8707
 VZ7  H27  H   HCH2   0   0.198  22.9709  24.0014  -33.7554
 VZ7  H33  H   HCR6   0   0.271  22.1808  23.8239  -35.8290
 VZ7  H34  H   HCR6   0   0.273  23.2313  21.3164  -39.1305
 VZ7  H35  H   HCR6   0   0.261  25.6257  21.7164  -38.6524
 VZ7  H36  H   HCR6   0   0.256  26.3064  23.1402  -36.7914
 VZ7  OXT  O   OC    -1  -0.618  24.5790  20.8485  -32.2467

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
 VZ7  C29  C02  single    1.529  0.020  1.529
 VZ7  C01  C02  single    1.534  0.020  1.534
 VZ7  C02  C30  single    1.524  0.020  1.524
 VZ7  C02  C03  single    1.533  0.020  1.533
 VZ7  C03  O04  single    1.404  0.020  1.404
 VZ7  C05  O04  deloc     1.395  0.020  1.395
 VZ7  C05  O28  deloc     1.237  0.020  1.237
 VZ7  C30  C36  aromatic  1.392  0.020  1.392
 VZ7  C30  C31  aromatic  1.397  0.020  1.397
 VZ7  C31  C32  aromatic  1.383  0.020  1.383
 VZ7  C32  CL3  single    1.737  0.020  1.737
 VZ7  C32  C34  aromatic  1.387  0.020  1.387
 VZ7  C34  C35  aromatic  1.385  0.020  1.385
 VZ7  C35  C36  aromatic  1.390  0.020  1.390
 VZ7  C29  H20  single    0.970  0.020  1.090
 VZ7  C29  H21  single    0.970  0.020  1.090
 VZ7  C29  H22  single    0.970  0.020  1.090
 VZ7  C01  H23  single    0.970  0.020  1.090
 VZ7  C01  H24  single    0.970  0.020  1.090
 VZ7  C01  H25  single    0.970  0.020  1.090
 VZ7  C03  H26  single    0.970  0.020  1.090
 VZ7  C03  H27  single    0.970  0.020  1.090
 VZ7  C31  H33  single    0.930  0.020  1.080
 VZ7  C34  H34  single    0.930  0.020  1.080
 VZ7  C35  H35  single    0.930  0.020  1.080
 VZ7  C36  H36  single    0.930  0.020  1.080
 VZ7  C05  OXT  deloc     1.235  0.020  1.235

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
 VZ7  H22  C29  H21  107.19  3.000
 VZ7  H22  C29  H20  107.65  3.000
 VZ7  H21  C29  H20  108.08  3.000
 VZ7  H22  C29  C02  109.39  3.000
 VZ7  H21  C29  C02  111.64  3.000
 VZ7  H20  C29  C02  112.67  3.000
 VZ7  H25  C01  H24  107.76  3.000
 VZ7  H25  C01  H23  107.81  3.000
 VZ7  H24  C01  H23  107.53  3.000
 VZ7  H25  C01  C02  110.84  3.000
 VZ7  H24  C01  C02  110.41  3.000
 VZ7  H23  C01  C02  112.30  3.000
 VZ7  C30  C02  C03  109.77  3.000
 VZ7  C03  C02  C01  107.72  3.000
 VZ7  C30  C02  C01  109.33  3.000
 VZ7  C03  C02  C29  109.29  3.000
 VZ7  C30  C02  C29  112.46  3.000
 VZ7  C01  C02  C29  108.14  3.000
 VZ7  H27  C03  H26  106.56  3.000
 VZ7  H27  C03  O04  111.52  3.000
 VZ7  H26  C03  O04  111.89  3.000
 VZ7  H27  C03  C02  109.74  3.000
 VZ7  H26  C03  C02  108.10  3.000
 VZ7  O04  C03  C02  108.95  3.000
 VZ7  OXT  C05  O28  130.11  3.000
 VZ7  OXT  C05  O04  112.49  3.000
 VZ7  O28  C05  O04  117.40  3.000
 VZ7  C36  C30  C31  117.82  3.000
 VZ7  C31  C30  C02  119.35  3.000
 VZ7  C36  C30  C02  122.83  3.000
 VZ7  H33  C31  C32  118.99  3.000
 VZ7  H33  C31  C30  120.54  3.000
 VZ7  C32  C31  C30  120.46  3.000
 VZ7  CL3  C32  C34  119.19  3.000
 VZ7  C34  C32  C31  121.75  3.000
 VZ7  CL3  C32  C31  119.07  3.000
 VZ7  H34  C34  C35  121.07  3.000
 VZ7  H34  C34  C32  121.01  3.000
 VZ7  C35  C34  C32  117.91  3.000
 VZ7  H35  C35  C36  119.69  3.000
 VZ7  H35  C35  C34  119.40  3.000
 VZ7  C36  C35  C34  120.92  3.000
 VZ7  H36  C36  C35  118.41  3.000
 VZ7  H36  C36  C30  120.45  3.000
 VZ7  C35  C36  C30  121.13  3.000
 VZ7  C05  O04  C03  118.06  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
 VZ7  CONST_01  C34  C35  C36  C30    0.00   0.0  0
 VZ7  CONST_02  C34  C32  C31  C30    0.00   0.0  0
 VZ7  CONST_03  C35  C36  C30  C31    0.00   0.0  0
 VZ7  CONST_04  C35  C34  C32  C31    0.00   0.0  0
 VZ7  CONST_05  C36  C30  C31  C32    0.00   0.0  0
 VZ7  CONST_06  C36  C35  C34  C32    0.00   0.0  0
 VZ7  CONST_07  C35  C36  C30  C02  180.00   0.0  0
 VZ7  CONST_08  C32  C31  C30  C02  180.00   0.0  0
 VZ7  CONST_09  CL3  C32  C31  C30  180.00   0.0  0
 VZ7  CONST_10  CL3  C32  C34  C35  180.00   0.0  0
 VZ7  CONST_11  H35  C35  C36  C30  180.00   0.0  0
 VZ7  CONST_12  H36  C36  C30  C31  180.00   0.0  0
 VZ7  CONST_13  H34  C34  C32  C31  180.00   0.0  0
 VZ7  CONST_14  H33  C31  C32  C34  180.00   0.0  0
 VZ7  CONST_15  O28  C05  O04  C03    0.00   0.0  0
 VZ7  CONST_16  OXT  C05  O04  C03  180.00   0.0  0
 VZ7  Var_01    C36  C30  C02  C29   -1.05  30.0  2
 VZ7  Var_02    O04  C03  C02  C30   58.10  30.0  3
 VZ7  Var_03    H20  C29  C02  C30  -60.04  30.0  3
 VZ7  Var_04    H23  C01  C02  C30   59.64  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
 VZ7  plan-1  C02  0.020
 VZ7  plan-1  C30  0.020
 VZ7  plan-1  C31  0.020
 VZ7  plan-1  C32  0.020
 VZ7  plan-1  C34  0.020
 VZ7  plan-1  C35  0.020
 VZ7  plan-1  C36  0.020
 VZ7  plan-1  CL3  0.020
 VZ7  plan-1  H33  0.020
 VZ7  plan-1  H34  0.020
 VZ7  plan-1  H35  0.020
 VZ7  plan-1  H36  0.020
 VZ7  plan-2  C03  0.020
 VZ7  plan-2  C05  0.020
 VZ7  plan-2  O04  0.020
 VZ7  plan-2  O28  0.020
 VZ7  plan-2  OXT  0.020

