# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 15:16:14 2022
#   Inital geometry file: a 110 line input string
#   Ligand name: 1-[[(2~{S},4~{R})-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
 5LZ  5LZ  1-[[(2~{S},4~{R})-2-[2-chloranyl-4-(4-chloranylphenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole  ligand  44  27  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_5LZ
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
 5LZ  C4   C   CR16  0  -0.304   0.7605   2.0057  -1.2471
 5LZ  C5   C   CR6   0   0.352   1.7175   1.4087  -0.4414
 5LZ  C6   C   CR16  0  -0.275   1.3356   0.4392   0.4735
 5LZ  C3   C   CR16  0  -0.321  -0.5614   1.6257  -1.1188
 5LZ  C7   C   CR6   0  -0.094   0.0005   0.0712   0.5707
 5LZ  O8   O   O2    0  -0.504   2.9967   1.8418  -0.5726
 5LZ  C9   C   CR6   0   0.318   4.0335   1.0463  -0.1589
 5LZ  C10  C   CR16  0  -0.319   4.8990   1.5425   0.8024
 5LZ  C11  C   CR16  0  -0.207   5.9965   0.7895   1.1944
 5LZ  C12  C   CR6   0   0.197  -0.9959   0.6566  -0.2126
 5LZ  C13  C   CR6   0  -0.045   6.2024  -0.4570   0.6270
 5LZ  C14  C   CR16  0  -0.205   5.3354  -0.9590  -0.3326
 5LZ  C15  C   CR5   0   0.425  -2.4725   0.2597  -0.1702
 5LZ  O16  O   O     0  -0.502  -2.8787   0.0378   1.1481
 5LZ  O17  O   O     0  -0.495  -2.6920  -0.9248  -0.8826
 5LZ  C18  C   CR16  0  -0.303   4.2460  -0.2011  -0.7302
 5LZ  CL1  CL  CL    0  -0.125   7.5674  -1.4022   1.1198
 5LZ  CL2  CL  CL    0  -0.107  -0.3212  -1.1753   1.7328
 5LZ  C22  C   CH2   0  -0.214  -3.5443  -1.2100   1.2357
 5LZ  C23  C   CR15  0   0.005  -3.0778  -1.9732   0.0028
 5LZ  C25  C   CH2   0  -0.320  -3.3568   1.3715  -0.7774
 5LZ  N28  N   NR5   0  -0.273  -4.7543   1.1112  -0.5633
 5LZ  N29  N   N     0  -0.248  -5.4872   0.4003  -1.4271
 5LZ  C30  C   CR15  0  -0.001  -6.6658   0.3675  -0.8544
 5LZ  N31  N   N     0  -0.459  -6.7323   1.0168   0.3284
 5LZ  C32  C   CR15  0   0.109  -5.5099   1.4714   0.4795
 5LZ  C40  C   CH3   0  -0.692  -4.1380  -2.8409  -0.6322
 5LZ  H1   H   HCR6  0   0.281   1.0429   2.7614  -1.9678
 5LZ  H2   H   HCR6  0   0.304   2.0620  -0.0377   1.1179
 5LZ  H3   H   HCR6  0   0.278  -1.2689   2.1171  -1.7703
 5LZ  H4   H   HCR6  0   0.285   4.7247   2.5166   1.2405
 5LZ  H5   H   HCR6  0   0.288   6.6764   1.1759   1.9412
 5LZ  H6   H   HCR6  0   0.289   5.5069  -1.9305  -0.7751
 5LZ  H7   H   HCR6  0   0.293   3.5753  -0.5865  -1.4877
 5LZ  H8   H   HCH2  0   0.252  -3.2588  -1.7000   2.1668
 5LZ  H9   H   HCH2  0   0.228  -4.6322  -1.0748   1.2354
 5LZ  H10  H   HCR5  0   0.233  -2.2029  -2.5871   0.2381
 5LZ  H11  H   HCH2  0   0.293  -3.1189   2.3278  -0.3125
 5LZ  H12  H   HCH2  0   0.291  -3.2013   1.4657  -1.8502
 5LZ  H13  H   HCR5  0   0.274  -7.5071  -0.1362  -1.3057
 5LZ  H14  H   HCR5  0   0.303  -5.1369   2.0601   1.3034
 5LZ  H15  H   HCH3  0   0.243  -3.7723  -3.3023  -1.5496
 5LZ  H16  H   HCH3  0   0.237  -4.4092  -3.6457   0.0521
 5LZ  H17  H   HCH3  0   0.234  -5.0356  -2.2674  -0.8621

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
 5LZ  CL1  C13  single    1.732  0.020  1.732
 5LZ  C11  C13  aromatic  1.385  0.020  1.385
 5LZ  C11  C10  aromatic  1.387  0.020  1.387
 5LZ  C13  C14  aromatic  1.387  0.020  1.387
 5LZ  C10  C9   aromatic  1.385  0.020  1.385
 5LZ  C14  C18  aromatic  1.385  0.020  1.385
 5LZ  C9   C18  aromatic  1.388  0.020  1.388
 5LZ  C9   O8   single    1.371  0.020  1.371
 5LZ  O8   C5   single    1.357  0.020  1.357
 5LZ  C6   C5   aromatic  1.387  0.020  1.387
 5LZ  C6   C7   aromatic  1.388  0.020  1.388
 5LZ  C5   C4   aromatic  1.386  0.020  1.386
 5LZ  CL2  C7   single    1.734  0.020  1.734
 5LZ  C7   C12  aromatic  1.396  0.020  1.396
 5LZ  C4   C3   aromatic  1.381  0.020  1.381
 5LZ  C12  C3   aromatic  1.396  0.020  1.396
 5LZ  C12  C15  single    1.530  0.020  1.530
 5LZ  O17  C23  single    1.425  0.020  1.425
 5LZ  O17  C15  single    1.400  0.020  1.400
 5LZ  C23  C40  single    1.510  0.020  1.510
 5LZ  C23  C22  single    1.523  0.020  1.523
 5LZ  C15  O16  single    1.397  0.020  1.397
 5LZ  C15  C25  single    1.545  0.020  1.545
 5LZ  C22  O16  single    1.417  0.020  1.417
 5LZ  N29  C30  aromatic  1.311  0.020  1.311
 5LZ  N29  N28  aromatic  1.337  0.020  1.337
 5LZ  C25  N28  single    1.438  0.020  1.438
 5LZ  C30  N31  aromatic  1.351  0.020  1.351
 5LZ  N28  C32  aromatic  1.337  0.020  1.337
 5LZ  C32  N31  aromatic  1.313  0.020  1.313
 5LZ  C4   H1   single    0.930  0.020  1.080
 5LZ  C6   H2   single    0.930  0.020  1.080
 5LZ  C3   H3   single    0.930  0.020  1.080
 5LZ  C10  H4   single    0.930  0.020  1.080
 5LZ  C11  H5   single    0.930  0.020  1.080
 5LZ  C14  H6   single    0.930  0.020  1.080
 5LZ  C18  H7   single    0.930  0.020  1.080
 5LZ  C22  H8   single    0.970  0.020  1.090
 5LZ  C22  H9   single    0.970  0.020  1.090
 5LZ  C23  H10  single    0.970  0.020  1.090
 5LZ  C25  H11  single    0.970  0.020  1.090
 5LZ  C25  H12  single    0.970  0.020  1.090
 5LZ  C30  H13  single    0.930  0.020  1.080
 5LZ  C32  H14  single    0.930  0.020  1.080
 5LZ  C40  H15  single    0.970  0.020  1.090
 5LZ  C40  H16  single    0.970  0.020  1.090
 5LZ  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
 5LZ  H1   C4   C3   120.25  3.000
 5LZ  H1   C4   C5   120.52  3.000
 5LZ  C3   C4   C5   119.22  3.000
 5LZ  O8   C5   C6   123.14  3.000
 5LZ  C6   C5   C4   119.63  3.000
 5LZ  O8   C5   C4   117.20  3.000
 5LZ  H2   C6   C7   119.15  3.000
 5LZ  H2   C6   C5   121.08  3.000
 5LZ  C7   C6   C5   119.76  3.000
 5LZ  H3   C3   C12  120.23  3.000
 5LZ  H3   C3   C4   116.47  3.000
 5LZ  C12  C3   C4   123.30  3.000
 5LZ  CL2  C7   C12  123.02  3.000
 5LZ  C12  C7   C6   122.41  3.000
 5LZ  CL2  C7   C6   114.57  3.000
 5LZ  C9   O8   C5   119.91  3.000
 5LZ  C18  C9   C10  120.77  3.000
 5LZ  C18  C9   O8   120.87  3.000
 5LZ  C10  C9   O8   118.30  3.000
 5LZ  H4   C10  C11  120.10  3.000
 5LZ  H4   C10  C9   120.17  3.000
 5LZ  C11  C10  C9   119.72  3.000
 5LZ  H5   C11  C13  120.73  3.000
 5LZ  H5   C11  C10  119.90  3.000
 5LZ  C13  C11  C10  119.36  3.000
 5LZ  C15  C12  C7   124.38  3.000
 5LZ  C15  C12  C3   119.90  3.000
 5LZ  C7   C12  C3   115.67  3.000
 5LZ  CL1  C13  C14  119.47  3.000
 5LZ  C14  C13  C11  121.07  3.000
 5LZ  CL1  C13  C11  119.46  3.000
 5LZ  H6   C14  C18  119.93  3.000
 5LZ  H6   C14  C13  120.60  3.000
 5LZ  C18  C14  C13  119.47  3.000
 5LZ  C25  C15  O17  108.62  3.000
 5LZ  C25  C15  O16  108.59  3.000
 5LZ  O17  C15  O16  107.47  3.000
 5LZ  C25  C15  C12  110.79  3.000
 5LZ  O16  C15  C12  110.37  3.000
 5LZ  O17  C15  C12  110.91  3.000
 5LZ  C22  O16  C15  109.56  3.000
 5LZ  C23  O17  C15  110.42  3.000
 5LZ  H7   C18  C14  119.55  3.000
 5LZ  H7   C18  C9   120.86  3.000
 5LZ  C14  C18  C9   119.59  3.000
 5LZ  H9   C22  H8   108.39  3.000
 5LZ  H9   C22  C23  111.44  3.000
 5LZ  H8   C22  C23  112.69  3.000
 5LZ  H9   C22  O16  110.95  3.000
 5LZ  H8   C22  O16  109.00  3.000
 5LZ  C23  C22  O16  104.32  3.000
 5LZ  H10  C23  C40  109.23  3.000
 5LZ  H10  C23  C22  110.60  3.000
 5LZ  C40  C23  C22  114.41  3.000
 5LZ  H10  C23  O17  109.26  3.000
 5LZ  C22  C23  O17  102.54  3.000
 5LZ  C40  C23  O17  110.58  3.000
 5LZ  H12  C25  H11  108.27  3.000
 5LZ  H12  C25  N28  107.55  3.000
 5LZ  H11  C25  N28  107.92  3.000
 5LZ  H12  C25  C15  111.59  3.000
 5LZ  H11  C25  C15  109.81  3.000
 5LZ  N28  C25  C15  111.57  3.000
 5LZ  C32  N28  N29  109.71  3.000
 5LZ  C32  N28  C25  128.07  3.000
 5LZ  N29  N28  C25  122.19  3.000
 5LZ  C30  N29  N28  102.93  3.000
 5LZ  H13  C30  N31  123.50  3.000
 5LZ  H13  C30  N29  121.99  3.000
 5LZ  N31  C30  N29  114.51  3.000
 5LZ  C32  N31  C30  102.79  3.000
 5LZ  H14  C32  N31  126.77  3.000
 5LZ  H14  C32  N28  123.17  3.000
 5LZ  N31  C32  N28  110.06  3.000
 5LZ  H17  C40  H16  108.42  3.000
 5LZ  H17  C40  H15  108.76  3.000
 5LZ  H16  C40  H15  107.40  3.000
 5LZ  H17  C40  C23  111.39  3.000
 5LZ  H16  C40  C23  109.56  3.000
 5LZ  H15  C40  C23  111.19  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
 5LZ  CONST_01  C7   C6   C5   C4      0.00   0.0  0
 5LZ  CONST_02  C7   C12  C3   C4      0.00   0.0  0
 5LZ  CONST_03  C12  C7   C6   C5      0.00   0.0  0
 5LZ  CONST_04  C12  C3   C4   C5      0.00   0.0  0
 5LZ  CONST_05  C3   C4   C5   C6      0.00   0.0  0
 5LZ  CONST_06  C3   C12  C7   C6      0.00   0.0  0
 5LZ  CONST_07  C13  C11  C10  C9      0.00   0.0  0
 5LZ  CONST_08  C13  C14  C18  C9      0.00   0.0  0
 5LZ  CONST_09  C14  C13  C11  C10     0.00   0.0  0
 5LZ  CONST_10  C14  C18  C9   C10     0.00   0.0  0
 5LZ  CONST_11  C18  C14  C13  C11     0.00   0.0  0
 5LZ  CONST_12  C18  C9   C10  C11     0.00   0.0  0
 5LZ  CONST_13  N31  C30  N29  N28     0.00   0.0  0
 5LZ  CONST_14  C30  N31  C32  N28     0.00   0.0  0
 5LZ  CONST_15  C32  N31  C30  N29     0.00   0.0  0
 5LZ  CONST_16  N31  C32  N28  N29     0.00   0.0  0
 5LZ  CONST_17  C32  N28  N29  C30     0.00   0.0  0
 5LZ  CONST_18  C15  C12  C3   C4    180.00   0.0  0
 5LZ  CONST_19  C15  C12  C7   C6    180.00   0.0  0
 5LZ  CONST_20  CL2  C7   C6   C5    180.00   0.0  0
 5LZ  CONST_21  O8   C5   C4   C3    180.00   0.0  0
 5LZ  CONST_22  CL2  C7   C12  C3    180.00   0.0  0
 5LZ  CONST_23  O8   C5   C6   C7    180.00   0.0  0
 5LZ  CONST_24  C11  C10  C9   O8    180.00   0.0  0
 5LZ  CONST_25  C14  C18  C9   O8    180.00   0.0  0
 5LZ  CONST_26  CL1  C13  C11  C10   180.00   0.0  0
 5LZ  CONST_27  CL2  C7   C12  C15     0.00   0.0  0
 5LZ  CONST_28  CL1  C13  C14  C18   180.00   0.0  0
 5LZ  CONST_29  C30  N29  N28  C25   180.00   0.0  0
 5LZ  CONST_30  N31  C32  N28  C25   180.00   0.0  0
 5LZ  CONST_31  H2   C6   C5   C4    180.00   0.0  0
 5LZ  CONST_32  H3   C3   C4   C5    180.00   0.0  0
 5LZ  CONST_33  H1   C4   C5   C6    180.00   0.0  0
 5LZ  CONST_34  H5   C11  C10  C9    180.00   0.0  0
 5LZ  CONST_35  H6   C14  C18  C9    180.00   0.0  0
 5LZ  CONST_36  H7   C18  C9   C10   180.00   0.0  0
 5LZ  CONST_37  H4   C10  C11  C13   180.00   0.0  0
 5LZ  CONST_38  H13  C30  N29  N28   180.00   0.0  0
 5LZ  CONST_39  H14  C32  N28  N29   180.00   0.0  0
 5LZ  Var_01    C23  C22  O16  C15    20.37  30.0  1
 5LZ  Var_02    C10  C9   O8   C5   -121.59  30.0  3
 5LZ  Var_03    N29  N28  C25  C15   -89.21  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
 5LZ  chir_01  C15  O17  O16  C12  negativ
 5LZ  chir_02  C23  O17  C40  C22  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
 5LZ  plan-1  C25  0.020
 5LZ  plan-1  N28  0.020
 5LZ  plan-1  N29  0.020
 5LZ  plan-1  C30  0.020
 5LZ  plan-1  N31  0.020
 5LZ  plan-1  C32  0.020
 5LZ  plan-1  H13  0.020
 5LZ  plan-1  H14  0.020
 5LZ  plan-2  C4   0.020
 5LZ  plan-2  C5   0.020
 5LZ  plan-2  C6   0.020
 5LZ  plan-2  C3   0.020
 5LZ  plan-2  C7   0.020
 5LZ  plan-2  O8   0.020
 5LZ  plan-2  C12  0.020
 5LZ  plan-2  C15  0.020
 5LZ  plan-2  CL2  0.020
 5LZ  plan-2  H1   0.020
 5LZ  plan-2  H2   0.020
 5LZ  plan-2  H3   0.020
 5LZ  plan-3  O8   0.020
 5LZ  plan-3  C9   0.020
 5LZ  plan-3  C10  0.020
 5LZ  plan-3  C11  0.020
 5LZ  plan-3  C13  0.020
 5LZ  plan-3  C14  0.020
 5LZ  plan-3  C18  0.020
 5LZ  plan-3  CL1  0.020
 5LZ  plan-3  H4   0.020
 5LZ  plan-3  H5   0.020
 5LZ  plan-3  H6   0.020
 5LZ  plan-3  H7   0.020

