# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 06:39:02 2020
#   Inital geometry file: a 89 line input string
#   Ligand name: (1~{R})-2-(4-chloranylphenoxy)-2-methyl-1-[methyl(2-sulfanylethyl)amino]propan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(CCS)[C@H](O)C(C)(C)Oc1ccc(Cl)cc1
#
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
 G4Z  G4Z  (1~{R})-2-(4-chloranylphenoxy)-2-methyl-1-[methyl(2-sulfanylethyl)amino]propan-1-ol  ligand  38  18  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_G4Z
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
 G4Z  C13  C   CR16  0  -0.344  -2.5007  -0.3146   1.4052
 G4Z  C10  C   CH3   0  -0.658   0.6319   0.6716  -1.8307
 G4Z  C12  C   CR6   0   0.391  -1.8663  -0.0499   0.1940
 G4Z  C17  C   CR16  0  -0.204  -4.0251   0.2345  -0.8421
 G4Z  C14  C   CR16  0  -0.205  -3.8830  -0.3172   1.4965
 G4Z  C15  C   CR6   0  -0.057  -4.6389  -0.0348   0.3700
 G4Z  C18  C   CR16  0  -0.343  -2.6411   0.2195  -0.9319
 G4Z  C01  C   CH3   0  -0.549   2.1161  -1.6110   0.3511
 G4Z  C03  C   CH2   0  -0.268   3.9236  -0.0264   0.4309
 G4Z  C04  C   CH2   0  -0.546   4.8512  -0.4613  -0.6974
 G4Z  C06  C   CH1   0   0.197   1.6498   0.8045   0.4707
 G4Z  C08  C   CT    0   0.140   0.3378   0.9014  -0.3548
 G4Z  C09  C   CH3   0  -0.694  -0.2694   2.2838  -0.1331
 G4Z  N02  N   NT    0  -0.428   2.5356  -0.2526   0.0635
 G4Z  O07  O   OH1   0  -0.672   1.3782   0.8409   1.8541
 G4Z  O11  O   O2    0  -0.531  -0.5156  -0.1362   0.1763
 G4Z  S05  S   S2    0  -0.269   6.5772  -0.1716  -0.1793
 G4Z  CL   CL  CL    0  -0.135  -6.3702  -0.0242   0.4777
 G4Z  H1   H   HCR6  0   0.272  -1.9083  -0.5292   2.2857
 G4Z  H2   H   HCH3  0   0.246   0.9252  -0.3572  -2.0293
 G4Z  H3   H   HCH3  0   0.232  -0.2275   0.9161  -2.4539
 G4Z  H4   H   HCH3  0   0.236   1.4534   1.3138  -2.1495
 G4Z  H5   H   HCR6  0   0.282  -4.6158   0.4501  -1.7221
 G4Z  H6   H   HCR6  0   0.281  -4.3606  -0.5274   2.4439
 G4Z  H7   H   HCR6  0   0.288  -2.1845   0.4136  -1.8922
 G4Z  H8   H   HCH3  0   0.206   1.9963  -1.8145   1.4237
 G4Z  H9   H   HCH3  0   0.246   1.1834  -1.8571  -0.1504
 G4Z  H10  H   HCH3  0   0.235   2.8681  -2.3058  -0.0220
 G4Z  H11  H   HCH2  0   0.219   4.1956  -0.5474   1.3596
 G4Z  H12  H   HCH2  0   0.242   4.0820   1.0378   0.6173
 G4Z  H13  H   HCH2  0   0.266   4.7233  -1.5187  -0.9286
 G4Z  H14  H   HCH2  0   0.264   4.6295   0.1176  -1.5930
 G4Z  H15  H   HCH1  0   0.242   2.1852   1.7334   0.2579
 G4Z  H16  H   HCH3  0   0.251   0.4509   3.0450  -0.4331
 G4Z  H17  H   HCH3  0   0.251  -1.1641   2.4387  -0.7352
 G4Z  H18  H   HCH3  0   0.246  -0.5253   2.4567   0.9123
 G4Z  H20  H   HOH1  0   0.443   0.7140   0.1714   2.0530
 G4Z  H21  H   HSH1  0   0.225   7.1726  -0.6425  -1.2795

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
 G4Z  C01  N02  single    1.451  0.020  1.451
 G4Z  C03  C04  single    1.524  0.020  1.524
 G4Z  C03  N02  single    1.453  0.020  1.453
 G4Z  O07  C06  single    1.410  0.020  1.410
 G4Z  C04  S05  single    1.825  0.020  1.825
 G4Z  N02  C06  single    1.438  0.020  1.438
 G4Z  C09  C08  single    1.526  0.020  1.526
 G4Z  C06  C08  single    1.553  0.020  1.553
 G4Z  C08  O11  single    1.445  0.020  1.445
 G4Z  C08  C10  single    1.522  0.020  1.522
 G4Z  O11  C12  single    1.354  0.020  1.354
 G4Z  C12  C13  aromatic  1.393  0.020  1.393
 G4Z  C12  C18  aromatic  1.393  0.020  1.393
 G4Z  C13  C14  aromatic  1.385  0.020  1.385
 G4Z  C18  C17  aromatic  1.387  0.020  1.387
 G4Z  C14  C15  aromatic  1.386  0.020  1.386
 G4Z  C17  C15  aromatic  1.385  0.020  1.385
 G4Z  C15  CL   single    1.735  0.020  1.735
 G4Z  C13  H1   single    0.930  0.020  1.080
 G4Z  C10  H2   single    0.970  0.020  1.090
 G4Z  C10  H3   single    0.970  0.020  1.090
 G4Z  C10  H4   single    0.970  0.020  1.090
 G4Z  C17  H5   single    0.930  0.020  1.080
 G4Z  C14  H6   single    0.930  0.020  1.080
 G4Z  C18  H7   single    0.930  0.020  1.080
 G4Z  C01  H8   single    0.970  0.020  1.090
 G4Z  C01  H9   single    0.970  0.020  1.090
 G4Z  C01  H10  single    0.970  0.020  1.090
 G4Z  C03  H11  single    0.970  0.020  1.090
 G4Z  C03  H12  single    0.970  0.020  1.090
 G4Z  C04  H13  single    0.970  0.020  1.090
 G4Z  C04  H14  single    0.970  0.020  1.090
 G4Z  C06  H15  single    0.970  0.020  1.090
 G4Z  C09  H16  single    0.970  0.020  1.090
 G4Z  C09  H17  single    0.970  0.020  1.090
 G4Z  C09  H18  single    0.970  0.020  1.090
 G4Z  O07  H20  single    0.850  0.020  0.980
 G4Z  S05  H21  single    1.200  0.020  1.300

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
 G4Z  H1   C13  C14  119.47  3.000
 G4Z  H1   C13  C12  119.72  3.000
 G4Z  C14  C13  C12  120.81  3.000
 G4Z  H4   C10  H3   107.16  3.000
 G4Z  H4   C10  H2   107.48  3.000
 G4Z  H3   C10  H2   108.69  3.000
 G4Z  H4   C10  C08  109.88  3.000
 G4Z  H3   C10  C08  111.61  3.000
 G4Z  H2   C10  C08  111.82  3.000
 G4Z  O11  C12  C18  123.83  3.000
 G4Z  C18  C12  C13  119.10  3.000
 G4Z  O11  C12  C13  116.99  3.000
 G4Z  H5   C17  C18  119.63  3.000
 G4Z  H5   C17  C15  120.58  3.000
 G4Z  C18  C17  C15  119.78  3.000
 G4Z  H6   C14  C15  120.72  3.000
 G4Z  H6   C14  C13  119.92  3.000
 G4Z  C15  C14  C13  119.36  3.000
 G4Z  CL   C15  C14  119.68  3.000
 G4Z  CL   C15  C17  119.70  3.000
 G4Z  C14  C15  C17  120.62  3.000
 G4Z  H7   C18  C17  118.49  3.000
 G4Z  H7   C18  C12  121.19  3.000
 G4Z  C17  C18  C12  120.32  3.000
 G4Z  H10  C01  H9   106.85  3.000
 G4Z  H10  C01  H8   106.95  3.000
 G4Z  H9   C01  H8   108.36  3.000
 G4Z  H10  C01  N02  109.24  3.000
 G4Z  H9   C01  N02  111.63  3.000
 G4Z  H8   C01  N02  113.49  3.000
 G4Z  H12  C03  H11  106.37  3.000
 G4Z  H12  C03  N02  109.47  3.000
 G4Z  H11  C03  N02  112.09  3.000
 G4Z  H12  C03  C04  108.44  3.000
 G4Z  H11  C03  C04  109.86  3.000
 G4Z  N02  C03  C04  110.47  3.000
 G4Z  H14  C04  H13  108.50  3.000
 G4Z  H14  C04  S05  109.97  3.000
 G4Z  H13  C04  S05  108.97  3.000
 G4Z  H14  C04  C03  109.46  3.000
 G4Z  H13  C04  C03  111.25  3.000
 G4Z  S05  C04  C03  108.67  3.000
 G4Z  H15  C06  O07  105.27  3.000
 G4Z  H15  C06  N02  105.53  3.000
 G4Z  O07  C06  N02  114.54  3.000
 G4Z  H15  C06  C08  104.91  3.000
 G4Z  N02  C06  C08  114.56  3.000
 G4Z  O07  C06  C08  110.93  3.000
 G4Z  O11  C08  C09  111.23  3.000
 G4Z  O11  C08  C06  105.00  3.000
 G4Z  C09  C08  C06  108.38  3.000
 G4Z  O11  C08  C10  111.23  3.000
 G4Z  C06  C08  C10  110.04  3.000
 G4Z  C09  C08  C10  110.76  3.000
 G4Z  H18  C09  H17  108.35  3.000
 G4Z  H18  C09  H16  107.96  3.000
 G4Z  H17  C09  H16  106.94  3.000
 G4Z  H18  C09  C08  112.11  3.000
 G4Z  H17  C09  C08  112.04  3.000
 G4Z  H16  C09  C08  109.24  3.000
 G4Z  C06  N02  C03  113.72  3.000
 G4Z  C06  N02  C01  117.01  3.000
 G4Z  C03  N02  C01  111.83  3.000
 G4Z  H20  O07  C06  108.49  3.000
 G4Z  C08  O11  C12  123.27  3.000
 G4Z  H21  S05  C04   97.57  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
 G4Z  CONST_01  C17  C18  C12  C13     0.00   0.0  0
 G4Z  CONST_02  C17  C15  C14  C13     0.00   0.0  0
 G4Z  CONST_03  C15  C14  C13  C12     0.00   0.0  0
 G4Z  CONST_04  C15  C17  C18  C12     0.00   0.0  0
 G4Z  CONST_05  C18  C12  C13  C14     0.00   0.0  0
 G4Z  CONST_06  C18  C17  C15  C14     0.00   0.0  0
 G4Z  CONST_07  CL   C15  C14  C13   180.00   0.0  0
 G4Z  CONST_08  O11  C12  C18  C17   180.00   0.0  0
 G4Z  CONST_09  O11  C12  C13  C14   180.00   0.0  0
 G4Z  CONST_10  CL   C15  C17  C18   180.00   0.0  0
 G4Z  CONST_11  H7   C18  C12  C13   180.00   0.0  0
 G4Z  CONST_12  H6   C14  C13  C12   180.00   0.0  0
 G4Z  CONST_13  H5   C17  C18  C12   180.00   0.0  0
 G4Z  CONST_14  H1   C13  C14  C15   180.00   0.0  0
 G4Z  Var_01    C09  C08  O11  C12    32.77  30.0  2
 G4Z  Var_02    C04  C03  N02  C01    85.09  30.0  1
 G4Z  Var_03    S05  C04  C03  N02  -179.46  30.0  3
 G4Z  Var_04    H16  C09  C08  C10   -62.63  30.0  3
 G4Z  Var_05    H8   C01  N02  C03    72.07  30.0  3
 G4Z  Var_06    H2   C10  C08  C06    68.68  30.0  3

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
 G4Z  chir_01  C06  O07  N02  C08  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
 G4Z  plan-1  C13  0.020
 G4Z  plan-1  C12  0.020
 G4Z  plan-1  C17  0.020
 G4Z  plan-1  C14  0.020
 G4Z  plan-1  C15  0.020
 G4Z  plan-1  C18  0.020
 G4Z  plan-1  O11  0.020
 G4Z  plan-1  CL   0.020
 G4Z  plan-1  H1   0.020
 G4Z  plan-1  H5   0.020
 G4Z  plan-1  H6   0.020
 G4Z  plan-1  H7   0.020

