# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 10:42:41 2020
#   Inital geometry file: a 110 line input string
#   Ligand name: 1-[[(2~{S},4~{S})-2-[2-chloranyl-4-(4-chloranylphenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H]1CO[C@](Cn2cncn2)(O1)c3ccc(Oc4ccc(Cl)cc4)cc3Cl
#
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
 5LW  5LW  1-[[(2~{S},4~{S})-2-[2-chloranyl-4-(4-chloranylphenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole  ligand  44  27  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_5LW
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
 5LW  C7   C   CR6   0  -0.077  -1.2598   1.5350  -0.5044
 5LW  C5   C   CR6   0   0.354   1.1243   1.5486  -0.2304
 5LW  C3   C   CR16  0  -0.341  -0.2124  -0.1392   0.7986
 5LW  C4   C   CR16  0  -0.310   1.0342   0.4221   0.5708
 5LW  C6   C   CR16  0  -0.273  -0.0302   2.1146  -0.7574
 5LW  C9   C   CR6   0   0.310   3.4751   1.5278  -0.3130
 5LW  O8   O   O2    0  -0.505   2.2871   2.1842  -0.5173
 5LW  C10  C   CR16  0  -0.299   3.8345   0.4625  -1.1265
 5LW  C11  C   CR16  0  -0.207   5.0580  -0.1600  -0.9385
 5LW  C12  C   CR6   0   0.193  -1.3875   0.3652   0.2550
 5LW  C13  C   CR6   0  -0.042   5.9070   0.2947   0.0599
 5LW  C14  C   CR16  0  -0.209   5.5530   1.3617   0.8696
 5LW  C15  C   CT    0   0.449  -2.7399  -0.2765   0.5097
 5LW  O16  O   O2    0  -0.491  -3.4376  -0.3736  -0.6956
 5LW  O17  O   O2    0  -0.493  -3.4786   0.5710   1.3367
 5LW  C18  C   CR16  0  -0.312   4.3237   1.9783   0.6844
 5LW  CL1  CL  CL    0  -0.124   7.4370  -0.4829   0.2946
 5LW  CL2  CL  CL    0  -0.105  -2.6273   2.3677  -1.1637
 5LW  C22  C   CH2   0  -0.195  -4.8002  -0.0723  -0.4594
 5LW  C23  C   CH1   0  -0.023  -4.8544   0.4103   0.9991
 5LW  C25  C   CH2   0  -0.395  -2.6905  -1.6825   1.1603
 5LW  N28  N   NR5   0  -0.248  -2.3681  -2.7289   0.2206
 5LW  N29  N   N     0  -0.244  -3.3317  -3.3181  -0.4955
 5LW  C30  C   CR15  0   0.001  -2.6710  -4.1698  -1.2395
 5LW  N31  N   N     0  -0.460  -1.3349  -4.1641  -1.0437
 5LW  C32  C   CR15  0   0.115  -1.1818  -3.2451  -0.1188
 5LW  C40  C   CH3   0  -0.686  -5.5915   1.7121   1.2043
 5LW  H1   H   HCR6  0   0.266  -0.2393  -0.9982   1.4519
 5LW  H2   H   HCR6  0   0.292   1.9065  -0.0255   1.0264
 5LW  H3   H   HCR6  0   0.296   0.0382   3.0110  -1.3594
 5LW  H4   H   HCR6  0   0.291   3.1708   0.1159  -1.9084
 5LW  H5   H   HCR6  0   0.289   5.3440  -0.9897  -1.5700
 5LW  H6   H   HCR6  0   0.288   6.2212   1.7135   1.6434
 5LW  H7   H   HCR6  0   0.286   4.0353   2.8113   1.3119
 5LW  H8   H   HCH2  0   0.233  -5.1157   0.7070  -1.1582
 5LW  H9   H   HCH2  0   0.238  -5.4232  -0.9556  -0.6165
 5LW  H10  H   HCH1  0   0.241  -5.3030  -0.3626   1.6345
 5LW  H11  H   HCH2  0   0.302  -2.0060  -1.7290   2.0046
 5LW  H12  H   HCH2  0   0.310  -3.6782  -1.9165   1.5565
 5LW  H13  H   HCR5  0   0.272  -3.1676  -4.8212  -1.9423
 5LW  H14  H   HCR5  0   0.299  -0.2489  -2.9427   0.3303
 5LW  H15  H   HCH3  0   0.229  -5.1637   2.5065   0.5926
 5LW  H16  H   HCH3  0   0.240  -6.6370   1.5889   0.9215
 5LW  H17  H   HCH3  0   0.244  -5.5660   2.0208   2.2493

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
 5LW  CL1  C13  single    1.732  0.020  1.732
 5LW  C11  C13  aromatic  1.387  0.020  1.387
 5LW  C11  C10  aromatic  1.385  0.020  1.385
 5LW  C13  C14  aromatic  1.385  0.020  1.385
 5LW  C10  C9   aromatic  1.388  0.020  1.388
 5LW  C14  C18  aromatic  1.388  0.020  1.388
 5LW  C9   C18  aromatic  1.385  0.020  1.385
 5LW  C9   O8   single    1.373  0.020  1.373
 5LW  O8   C5   single    1.356  0.020  1.356
 5LW  C6   C5   aromatic  1.390  0.020  1.390
 5LW  C6   C7   aromatic  1.383  0.020  1.383
 5LW  C5   C4   aromatic  1.385  0.020  1.385
 5LW  CL2  C7   single    1.732  0.020  1.732
 5LW  C7   C12  aromatic  1.401  0.020  1.401
 5LW  C4   C3   aromatic  1.386  0.020  1.386
 5LW  C12  C3   aromatic  1.390  0.020  1.390
 5LW  C12  C15  single    1.518  0.020  1.518
 5LW  C40  C23  single    1.510  0.020  1.510
 5LW  O17  C15  single    1.396  0.020  1.396
 5LW  O17  C23  single    1.426  0.020  1.426
 5LW  C15  O16  single    1.396  0.020  1.396
 5LW  C15  C25  single    1.550  0.020  1.550
 5LW  C23  C22  single    1.537  0.020  1.537
 5LW  C22  O16  single    1.415  0.020  1.415
 5LW  N29  N28  aromatic  1.337  0.020  1.337
 5LW  N29  C30  aromatic  1.310  0.020  1.310
 5LW  C25  N28  single    1.443  0.020  1.443
 5LW  N28  C32  aromatic  1.337  0.020  1.337
 5LW  C30  N31  aromatic  1.350  0.020  1.350
 5LW  C32  N31  aromatic  1.313  0.020  1.313
 5LW  C3   H1   single    0.930  0.020  1.080
 5LW  C4   H2   single    0.930  0.020  1.080
 5LW  C6   H3   single    0.930  0.020  1.080
 5LW  C10  H4   single    0.930  0.020  1.080
 5LW  C11  H5   single    0.930  0.020  1.080
 5LW  C14  H6   single    0.930  0.020  1.080
 5LW  C18  H7   single    0.930  0.020  1.080
 5LW  C22  H8   single    0.970  0.020  1.090
 5LW  C22  H9   single    0.970  0.020  1.090
 5LW  C23  H10  single    0.970  0.020  1.090
 5LW  C25  H11  single    0.970  0.020  1.090
 5LW  C25  H12  single    0.970  0.020  1.090
 5LW  C30  H13  single    0.930  0.020  1.080
 5LW  C32  H14  single    0.930  0.020  1.080
 5LW  C40  H15  single    0.970  0.020  1.090
 5LW  C40  H16  single    0.970  0.020  1.090
 5LW  C40  H17  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
 5LW  CL2  C7   C12  122.42  3.000
 5LW  C12  C7   C6   122.03  3.000
 5LW  CL2  C7   C6   115.54  3.000
 5LW  O8   C5   C6   116.19  3.000
 5LW  C6   C5   C4   119.77  3.000
 5LW  O8   C5   C4   124.01  3.000
 5LW  H1   C3   C12  120.30  3.000
 5LW  H1   C3   C4   116.37  3.000
 5LW  C12  C3   C4   123.32  3.000
 5LW  H2   C4   C3   119.26  3.000
 5LW  H2   C4   C5   121.86  3.000
 5LW  C3   C4   C5   118.88  3.000
 5LW  H3   C6   C5   119.73  3.000
 5LW  H3   C6   C7   120.35  3.000
 5LW  C5   C6   C7   119.92  3.000
 5LW  C18  C9   C10  120.88  3.000
 5LW  C18  C9   O8   118.82  3.000
 5LW  C10  C9   O8   120.27  3.000
 5LW  C9   O8   C5   119.11  3.000
 5LW  H4   C10  C11  119.70  3.000
 5LW  H4   C10  C9   120.69  3.000
 5LW  C11  C10  C9   119.61  3.000
 5LW  H5   C11  C13  120.66  3.000
 5LW  H5   C11  C10  119.94  3.000
 5LW  C13  C11  C10  119.39  3.000
 5LW  C15  C12  C3   122.29  3.000
 5LW  C15  C12  C7   121.68  3.000
 5LW  C3   C12  C7   115.99  3.000
 5LW  CL1  C13  C14  119.49  3.000
 5LW  C14  C13  C11  121.11  3.000
 5LW  CL1  C13  C11  119.40  3.000
 5LW  H6   C14  C18  119.90  3.000
 5LW  H6   C14  C13  120.73  3.000
 5LW  C18  C14  C13  119.38  3.000
 5LW  C25  C15  O17  108.60  3.000
 5LW  C25  C15  O16  108.38  3.000
 5LW  O17  C15  O16  106.82  3.000
 5LW  C25  C15  C12  115.17  3.000
 5LW  O16  C15  C12  109.25  3.000
 5LW  O17  C15  C12  108.31  3.000
 5LW  C22  O16  C15  108.80  3.000
 5LW  C23  O17  C15  107.57  3.000
 5LW  H7   C18  C14  120.05  3.000
 5LW  H7   C18  C9   120.32  3.000
 5LW  C14  C18  C9   119.63  3.000
 5LW  H9   C22  H8   108.66  3.000
 5LW  H9   C22  C23  111.73  3.000
 5LW  H8   C22  C23  111.87  3.000
 5LW  H9   C22  O16  110.67  3.000
 5LW  H8   C22  O16  108.84  3.000
 5LW  C23  C22  O16  105.02  3.000
 5LW  H10  C23  C40  109.23  3.000
 5LW  H10  C23  C22  110.05  3.000
 5LW  C40  C23  C22  114.63  3.000
 5LW  H10  C23  O17  109.69  3.000
 5LW  C22  C23  O17  103.07  3.000
 5LW  C40  C23  O17  109.98  3.000
 5LW  H12  C25  H11  106.20  3.000
 5LW  H12  C25  N28  106.48  3.000
 5LW  H11  C25  N28  109.50  3.000
 5LW  H12  C25  C15  108.57  3.000
 5LW  H11  C25  C15  112.62  3.000
 5LW  N28  C25  C15  113.05  3.000
 5LW  C32  N28  N29  109.46  3.000
 5LW  C32  N28  C25  130.04  3.000
 5LW  N29  N28  C25  120.48  3.000
 5LW  C30  N29  N28  103.13  3.000
 5LW  H13  C30  N31  123.52  3.000
 5LW  H13  C30  N29  122.02  3.000
 5LW  N31  C30  N29  114.46  3.000
 5LW  C32  N31  C30  102.74  3.000
 5LW  H14  C32  N31  126.19  3.000
 5LW  H14  C32  N28  123.59  3.000
 5LW  N31  C32  N28  110.21  3.000
 5LW  H17  C40  H16  107.65  3.000
 5LW  H17  C40  H15  108.81  3.000
 5LW  H16  C40  H15  108.25  3.000
 5LW  H17  C40  C23  111.29  3.000
 5LW  H16  C40  C23  109.60  3.000
 5LW  H15  C40  C23  111.13  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
 5LW  CONST_01  C4   C5   C6   C7     0.00   0.0  0
 5LW  CONST_02  C4   C3   C12  C7     0.00   0.0  0
 5LW  CONST_03  C12  C7   C6   C5     0.00   0.0  0
 5LW  CONST_04  C12  C3   C4   C5     0.00   0.0  0
 5LW  CONST_05  C6   C5   C4   C3     0.00   0.0  0
 5LW  CONST_06  C6   C7   C12  C3     0.00   0.0  0
 5LW  CONST_07  C13  C11  C10  C9     0.00   0.0  0
 5LW  CONST_08  C13  C14  C18  C9     0.00   0.0  0
 5LW  CONST_09  C14  C13  C11  C10    0.00   0.0  0
 5LW  CONST_10  C14  C18  C9   C10    0.00   0.0  0
 5LW  CONST_11  C18  C14  C13  C11    0.00   0.0  0
 5LW  CONST_12  C18  C9   C10  C11    0.00   0.0  0
 5LW  CONST_13  N31  C30  N29  N28    0.00   0.0  0
 5LW  CONST_14  C30  N31  C32  N28    0.00   0.0  0
 5LW  CONST_15  N31  C32  N28  N29    0.00   0.0  0
 5LW  CONST_16  C32  N31  C30  N29    0.00   0.0  0
 5LW  CONST_17  C32  N28  N29  C30    0.00   0.0  0
 5LW  CONST_18  C15  C12  C3   C4   180.00   0.0  0
 5LW  CONST_19  C15  C12  C7   C6   180.00   0.0  0
 5LW  CONST_20  O8   C5   C6   C7   180.00   0.0  0
 5LW  CONST_21  CL2  C7   C6   C5   180.00   0.0  0
 5LW  CONST_22  O8   C5   C4   C3   180.00   0.0  0
 5LW  CONST_23  CL2  C7   C12  C3   180.00   0.0  0
 5LW  CONST_24  C11  C10  C9   O8   180.00   0.0  0
 5LW  CONST_25  C14  C18  C9   O8   180.00   0.0  0
 5LW  CONST_26  CL1  C13  C11  C10  180.00   0.0  0
 5LW  CONST_27  CL2  C7   C12  C15    0.00   0.0  0
 5LW  CONST_28  CL1  C13  C14  C18  180.00   0.0  0
 5LW  CONST_29  C30  N29  N28  C25  180.00   0.0  0
 5LW  CONST_30  N31  C32  N28  C25  180.00   0.0  0
 5LW  CONST_31  H1   C3   C12  C7   180.00   0.0  0
 5LW  CONST_32  H3   C6   C5   C4   180.00   0.0  0
 5LW  CONST_33  H2   C4   C5   C6   180.00   0.0  0
 5LW  CONST_34  H5   C11  C10  C9   180.00   0.0  0
 5LW  CONST_35  H6   C14  C18  C9   180.00   0.0  0
 5LW  CONST_36  H7   C18  C9   C10  180.00   0.0  0
 5LW  CONST_37  H4   C10  C11  C13  180.00   0.0  0
 5LW  CONST_38  H13  C30  N29  N28  180.00   0.0  0
 5LW  CONST_39  H14  C32  N28  N29  180.00   0.0  0
 5LW  Var_01    C23  C22  O16  C15    7.33  30.0  1
 5LW  Var_02    C10  C9   O8   C5    69.94  30.0  2
 5LW  Var_03    N29  N28  C25  C15  -86.62  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
 5LW  chir_01  C15  O17  O16  C12  negativ
 5LW  chir_02  C23  O17  C22  C40  positiv

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
 5LW  plan-1  C25  0.020
 5LW  plan-1  N28  0.020
 5LW  plan-1  N29  0.020
 5LW  plan-1  C30  0.020
 5LW  plan-1  N31  0.020
 5LW  plan-1  C32  0.020
 5LW  plan-1  H13  0.020
 5LW  plan-1  H14  0.020
 5LW  plan-2  C7   0.020
 5LW  plan-2  C5   0.020
 5LW  plan-2  C3   0.020
 5LW  plan-2  C4   0.020
 5LW  plan-2  C6   0.020
 5LW  plan-2  O8   0.020
 5LW  plan-2  C12  0.020
 5LW  plan-2  C15  0.020
 5LW  plan-2  CL2  0.020
 5LW  plan-2  H1   0.020
 5LW  plan-2  H2   0.020
 5LW  plan-2  H3   0.020
 5LW  plan-3  C9   0.020
 5LW  plan-3  O8   0.020
 5LW  plan-3  C10  0.020
 5LW  plan-3  C11  0.020
 5LW  plan-3  C13  0.020
 5LW  plan-3  C14  0.020
 5LW  plan-3  C18  0.020
 5LW  plan-3  CL1  0.020
 5LW  plan-3  H4   0.020
 5LW  plan-3  H5   0.020
 5LW  plan-3  H6   0.020
 5LW  plan-3  H7   0.020

