# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 14:14:31 2022
#   Inital geometry file: a 125 line input string
#   Ligand name: ~{N}-[(1~{S},2~{R})-1-(3-chloranyl-2-methyl-phenyl)-1-oxidanyl-pentan-2-yl]-2-oxidanylidene-1,3-dihydroindole-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC[C@@H](NC(=O)c1cccc2NC(=O)Cc12)[C@@H](O)c3cccc(Cl)c3C
#
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
 UKZ  UKZ  ~{N}-[(1~{S},2~{R})-1-(3-chloranyl-2-methyl-phenyl)-1-oxidanyl-pentan-2-yl]-2-oxidanylidene-1,3-dihydroindole-4-carboxamide  ligand  50  27  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_UKZ
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
 UKZ  C10  C   CR56  0   0.427  -18.5753   4.1671   3.9202
 UKZ  C13  C   CR56  0   0.009  -18.7766   3.8639   5.2679
 UKZ  C15  C   CR6   0   0.001  -19.7207  -0.1360  10.7485
 UKZ  C17  C   CR16  0  -0.267  -19.7830  -1.8095  12.4949
 UKZ  C20  C   CR6   0   0.125  -20.0151   0.8710  11.6812
 UKZ  C21  C   CH3   0  -0.754  -20.1476   2.3221  11.3145
 UKZ  C01  C   CH3   0  -0.660  -14.4783  -0.5501   9.5577
 UKZ  C03  C   CH2   0  -0.424  -16.9701  -0.2128   9.3034
 UKZ  C04  C   CH1   0  -0.102  -18.1042   0.7712   9.0246
 UKZ  N01  N   NH1   0  -0.642  -18.0061   1.2598   7.6643
 UKZ  C05  C   C     0   0.521  -18.2652   2.5272   7.3046
 UKZ  O01  O   O     0  -0.478  -18.6564   3.3812   8.0902
 UKZ  C06  C   CR6   0  -0.091  -18.0419   2.8514   5.8623
 UKZ  C07  C   CR16  0  -0.319  -17.0795   2.1858   5.0927
 UKZ  C08  C   CR16  0  -0.253  -16.8829   2.5164   3.7612
 UKZ  C09  C   CR16  0  -0.305  -17.6365   3.5112   3.1470
 UKZ  N02  N   NR15  0  -0.742  -19.4436   5.1795   3.5410
 UKZ  C11  C   CR5   0   0.518  -20.2417   5.5903   4.5683
 UKZ  O02  O   O     0  -0.446  -21.0916   6.4517   4.5052
 UKZ  C12  C   CH2   0  -0.634  -19.8473   4.7715   5.7865
 UKZ  C14  C   CH1   0  -0.006  -19.5087   0.1921   9.2794
 UKZ  O03  O   OH1   0  -0.656  -19.6540  -0.9266   8.4439
 UKZ  C16  C   CR16  0  -0.280  -19.6118  -1.4596  11.1661
 UKZ  C18  C   CR16  0  -0.210  -20.0761  -0.8344  13.4324
 UKZ  C19  C   CR6   0  -0.089  -20.1881   0.4793  13.0103
 UKZ  CL   CL  CL    0  -0.131  -20.5694   1.6809  14.2094
 UKZ  H1   H   HCR6  0   0.260  -19.6911  -2.8425  12.8035
 UKZ  H2   H   HCH3  0   0.256  -21.1136   2.7187  11.6289
 UKZ  H3   H   HCH3  0   0.256  -19.3813   2.9196  11.8114
 UKZ  H4   H   HCH3  0   0.254  -20.0512   2.5046  10.2494
 UKZ  H5   H   HCH3  0   0.227  -13.4956  -0.0877   9.4623
 UKZ  H6   H   HCH3  0   0.217  -14.5839  -0.8934  10.5883
 UKZ  H7   H   HCH3  0   0.217  -14.4911  -1.4320   8.9144
 UKZ  H8   H   HCH2  0   0.222  -15.4271   0.7782   8.1620
 UKZ  H9   H   HCH2  0   0.216  -15.5383   1.3041   9.8265
 UKZ  H10  H   HCH2  0   0.239  -17.0923  -0.6038  10.3167
 UKZ  H11  H   HCH2  0   0.227  -17.0379  -1.0740   8.6318
 UKZ  H12  H   HCH1  0   0.269  -17.9795   1.6285   9.6890
 UKZ  H13  H   HNH1  0   0.403  -17.8196   0.5778   6.9458
 UKZ  H14  H   HCR6  0   0.261  -16.4541   1.4206   5.5346
 UKZ  H15  H   HCR6  0   0.265  -16.1274   1.9947   3.1891
 UKZ  H16  H   HCR6  0   0.272  -17.4882   3.7620   2.1050
 UKZ  H17  H   HNR5  0   0.411  -19.4933   5.5668   2.6101
 UKZ  H18  H   HCH2  0   0.304  -19.4937   5.4370   6.5759
 UKZ  H19  H   HCH2  0   0.300  -20.7153   4.2435   6.1874
 UKZ  H20  H   HCH1  0   0.242  -20.2316   0.9656   8.9909
 UKZ  H21  H   HOH1  0   0.456  -20.5824  -1.1804   8.4252
 UKZ  H22  H   HCR6  0   0.255  -19.3884  -2.2302  10.4413
 UKZ  H23  H   HCR6  0   0.274  -20.2176  -1.0894  14.4739
 UKZ  C02  C   CH2   0  -0.418  -15.5884   0.4211   9.1823

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
 UKZ  C09  C08  aromatic  1.391  0.020  1.391
 UKZ  C09  C10  aromatic  1.382  0.020  1.382
 UKZ  N02  C10  single    1.387  0.020  1.387
 UKZ  N02  C11  single    1.364  0.020  1.364
 UKZ  C08  C07  aromatic  1.386  0.020  1.386
 UKZ  C10  C13  aromatic  1.396  0.020  1.396
 UKZ  C11  O02  double    1.212  0.020  1.212
 UKZ  C11  C12  single    1.520  0.020  1.520
 UKZ  C07  C06  aromatic  1.401  0.020  1.401
 UKZ  C13  C06  aromatic  1.385  0.020  1.385
 UKZ  C13  C12  single    1.496  0.020  1.496
 UKZ  C06  C05  single    1.495  0.020  1.495
 UKZ  C05  N01  single    1.343  0.020  1.343
 UKZ  C05  O01  double    1.225  0.020  1.225
 UKZ  N01  C04  single    1.449  0.020  1.449
 UKZ  O03  C14  single    1.404  0.020  1.404
 UKZ  C04  C14  single    1.540  0.020  1.540
 UKZ  C04  C03  single    1.527  0.020  1.527
 UKZ  C14  C15  single    1.520  0.020  1.520
 UKZ  C02  C03  single    1.525  0.020  1.525
 UKZ  C02  C01  single    1.522  0.020  1.522
 UKZ  C15  C16  aromatic  1.392  0.020  1.392
 UKZ  C15  C20  aromatic  1.404  0.020  1.404
 UKZ  C16  C17  aromatic  1.385  0.020  1.385
 UKZ  C21  C20  single    1.503  0.020  1.503
 UKZ  C20  C19  aromatic  1.396  0.020  1.396
 UKZ  C17  C18  aromatic  1.384  0.020  1.384
 UKZ  C19  C18  aromatic  1.384  0.020  1.384
 UKZ  C19  CL   single    1.740  0.020  1.740
 UKZ  C17  H1   single    0.930  0.020  1.080
 UKZ  C21  H2   single    0.970  0.020  1.090
 UKZ  C21  H3   single    0.970  0.020  1.090
 UKZ  C21  H4   single    0.970  0.020  1.090
 UKZ  C01  H5   single    0.970  0.020  1.090
 UKZ  C01  H6   single    0.970  0.020  1.090
 UKZ  C01  H7   single    0.970  0.020  1.090
 UKZ  C02  H8   single    0.970  0.020  1.090
 UKZ  C02  H9   single    0.970  0.020  1.090
 UKZ  C03  H10  single    0.970  0.020  1.090
 UKZ  C03  H11  single    0.970  0.020  1.090
 UKZ  C04  H12  single    0.970  0.020  1.090
 UKZ  N01  H13  single    0.860  0.020  1.020
 UKZ  C07  H14  single    0.930  0.020  1.080
 UKZ  C08  H15  single    0.930  0.020  1.080
 UKZ  C09  H16  single    0.930  0.020  1.080
 UKZ  N02  H17  single    0.860  0.020  1.020
 UKZ  C12  H18  single    0.970  0.020  1.090
 UKZ  C12  H19  single    0.970  0.020  1.090
 UKZ  C14  H20  single    0.970  0.020  1.090
 UKZ  O03  H21  single    0.850  0.020  0.980
 UKZ  C16  H22  single    0.930  0.020  1.080
 UKZ  C18  H23  single    0.930  0.020  1.080

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
 UKZ  N02  C10  C09  128.25  3.000
 UKZ  N02  C10  C13  109.41  3.000
 UKZ  C09  C10  C13  122.35  3.000
 UKZ  C12  C13  C06  132.39  3.000
 UKZ  C12  C13  C10  107.82  3.000
 UKZ  C06  C13  C10  119.78  3.000
 UKZ  C16  C15  C14  118.96  3.000
 UKZ  C16  C15  C20  119.94  3.000
 UKZ  C14  C15  C20  121.10  3.000
 UKZ  H1   C17  C18  119.82  3.000
 UKZ  H1   C17  C16  120.29  3.000
 UKZ  C18  C17  C16  119.88  3.000
 UKZ  C19  C20  C21  119.49  3.000
 UKZ  C19  C20  C15  117.21  3.000
 UKZ  C21  C20  C15  123.31  3.000
 UKZ  H4   C21  H3   107.01  3.000
 UKZ  H4   C21  H2   107.49  3.000
 UKZ  H3   C21  H2   106.96  3.000
 UKZ  H4   C21  C20  113.22  3.000
 UKZ  H3   C21  C20  110.83  3.000
 UKZ  H2   C21  C20  111.04  3.000
 UKZ  H7   C01  H6   107.53  3.000
 UKZ  H7   C01  H5   107.55  3.000
 UKZ  H6   C01  H5   107.65  3.000
 UKZ  H7   C01  C02  111.20  3.000
 UKZ  H6   C01  C02  111.29  3.000
 UKZ  H5   C01  C02  111.42  3.000
 UKZ  H11  C03  H10  106.29  3.000
 UKZ  H11  C03  C04  110.43  3.000
 UKZ  H10  C03  C04  108.47  3.000
 UKZ  H11  C03  C02  109.54  3.000
 UKZ  H10  C03  C02  108.88  3.000
 UKZ  C04  C03  C02  112.99  3.000
 UKZ  H12  C04  C14  107.38  3.000
 UKZ  H12  C04  N01  107.39  3.000
 UKZ  C14  C04  N01  110.12  3.000
 UKZ  H12  C04  C03  108.06  3.000
 UKZ  C14  C04  C03  113.87  3.000
 UKZ  N01  C04  C03  109.78  3.000
 UKZ  H13  N01  C05  118.90  3.000
 UKZ  H13  N01  C04  116.98  3.000
 UKZ  C05  N01  C04  123.84  3.000
 UKZ  C06  C05  O01  121.03  3.000
 UKZ  O01  C05  N01  123.23  3.000
 UKZ  C06  C05  N01  115.74  3.000
 UKZ  C07  C06  C05  121.99  3.000
 UKZ  C05  C06  C13  119.56  3.000
 UKZ  C07  C06  C13  118.43  3.000
 UKZ  H14  C07  C08  118.61  3.000
 UKZ  H14  C07  C06  120.57  3.000
 UKZ  C08  C07  C06  120.80  3.000
 UKZ  H15  C08  C09  119.33  3.000
 UKZ  H15  C08  C07  119.48  3.000
 UKZ  C09  C08  C07  121.20  3.000
 UKZ  H16  C09  C08  121.12  3.000
 UKZ  H16  C09  C10  121.46  3.000
 UKZ  C08  C09  C10  117.42  3.000
 UKZ  H17  N02  C11  123.38  3.000
 UKZ  H17  N02  C10  124.27  3.000
 UKZ  C11  N02  C10  112.35  3.000
 UKZ  C12  C11  O02  127.35  3.000
 UKZ  C12  C11  N02  106.83  3.000
 UKZ  O02  C11  N02  125.81  3.000
 UKZ  H19  C12  H18  106.67  3.000
 UKZ  H19  C12  C11  110.39  3.000
 UKZ  H18  C12  C11  109.59  3.000
 UKZ  H19  C12  C13  113.75  3.000
 UKZ  H18  C12  C13  112.87  3.000
 UKZ  C11  C12  C13  103.57  3.000
 UKZ  H20  C14  O03  109.70  3.000
 UKZ  H20  C14  C04  106.98  3.000
 UKZ  O03  C14  C04  107.19  3.000
 UKZ  H20  C14  C15  108.33  3.000
 UKZ  C04  C14  C15  111.60  3.000
 UKZ  O03  C14  C15  112.88  3.000
 UKZ  H21  O03  C14  108.75  3.000
 UKZ  H22  C16  C17  119.26  3.000
 UKZ  H22  C16  C15  119.52  3.000
 UKZ  C17  C16  C15  121.22  3.000
 UKZ  H23  C18  C19  120.45  3.000
 UKZ  H23  C18  C17  120.92  3.000
 UKZ  C19  C18  C17  118.63  3.000
 UKZ  CL   C19  C18  117.58  3.000
 UKZ  CL   C19  C20  119.30  3.000
 UKZ  C18  C19  C20  123.12  3.000
 UKZ  H9   C02  H8   106.22  3.000
 UKZ  H9   C02  C03  109.28  3.000
 UKZ  H8   C02  C03  110.10  3.000
 UKZ  H9   C02  C01  109.66  3.000
 UKZ  H8   C02  C01  109.34  3.000
 UKZ  C03  C02  C01  112.08  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
 UKZ  CONST_01  C07  C08  C09  C10     0.00   0.0  0
 UKZ  CONST_02  C07  C06  C13  C10     0.00   0.0  0
 UKZ  CONST_03  C08  C09  C10  C13     0.00   0.0  0
 UKZ  CONST_04  C08  C07  C06  C13     0.00   0.0  0
 UKZ  CONST_05  C18  C17  C16  C15     0.00   0.0  0
 UKZ  CONST_06  C18  C19  C20  C15     0.00   0.0  0
 UKZ  CONST_07  C20  C15  C16  C17     0.00   0.0  0
 UKZ  CONST_08  C20  C19  C18  C17     0.00   0.0  0
 UKZ  CONST_09  C09  C08  C07  C06     0.00   0.0  0
 UKZ  CONST_10  C09  C10  C13  C06     0.00   0.0  0
 UKZ  CONST_11  C19  C20  C15  C16     0.00   0.0  0
 UKZ  CONST_12  C19  C18  C17  C16     0.00   0.0  0
 UKZ  CONST_13  C12  C11  N02  C10     0.00   0.0  0
 UKZ  CONST_14  C05  C06  C13  C10   180.00   0.0  0
 UKZ  CONST_15  CL   C19  C20  C15   180.00   0.0  0
 UKZ  CONST_16  C14  C15  C16  C17   180.00   0.0  0
 UKZ  CONST_17  CL   C19  C18  C17   180.00   0.0  0
 UKZ  CONST_18  C16  C15  C20  C21   180.00   0.0  0
 UKZ  CONST_19  C18  C19  C20  C21   180.00   0.0  0
 UKZ  CONST_20  C08  C07  C06  C05   180.00   0.0  0
 UKZ  CONST_21  C12  C13  C06  C05     0.00   0.0  0
 UKZ  CONST_22  C19  C20  C15  C14   180.00   0.0  0
 UKZ  CONST_23  O02  C11  N02  C10   180.00   0.0  0
 UKZ  CONST_24  H15  C08  C09  C10   180.00   0.0  0
 UKZ  CONST_25  H16  C09  C10  C13   180.00   0.0  0
 UKZ  CONST_26  H14  C07  C06  C13   180.00   0.0  0
 UKZ  CONST_27  H1   C17  C16  C15   180.00   0.0  0
 UKZ  CONST_28  H22  C16  C15  C20   180.00   0.0  0
 UKZ  CONST_29  H23  C18  C19  C20   180.00   0.0  0
 UKZ  CONST_30  H17  N02  C11  C12   180.00   0.0  0
 UKZ  CONST_31  C06  C05  N01  C04   180.00   0.0  0
 UKZ  CONST_32  H13  N01  C05  C06     0.00   0.0  0
 UKZ  CONST_33  O01  C05  N01  C04     0.00   0.0  0
 UKZ  Var_01    H18  C12  C13  C10  -117.14  30.0  1
 UKZ  Var_02    N01  C05  C06  C13   152.21  30.0  2
 UKZ  Var_03    H2   C21  C20  C15   124.43  30.0  2
 UKZ  Var_04    C04  C03  C02  C01   176.04  30.0  3
 UKZ  Var_05    H5   C01  C02  C03   179.70  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
 UKZ  chir_01  C04  N01  C14  C03  negativ
 UKZ  chir_02  C14  O03  C04  C15  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
 UKZ  plan-1  C15  0.020
 UKZ  plan-1  C17  0.020
 UKZ  plan-1  C20  0.020
 UKZ  plan-1  C21  0.020
 UKZ  plan-1  C14  0.020
 UKZ  plan-1  C16  0.020
 UKZ  plan-1  C18  0.020
 UKZ  plan-1  C19  0.020
 UKZ  plan-1  CL   0.020
 UKZ  plan-1  H1   0.020
 UKZ  plan-1  H22  0.020
 UKZ  plan-1  H23  0.020
 UKZ  plan-2  C04  0.020
 UKZ  plan-2  N01  0.020
 UKZ  plan-2  C05  0.020
 UKZ  plan-2  O01  0.020
 UKZ  plan-2  C06  0.020
 UKZ  plan-2  H13  0.020
 UKZ  plan-3  C10  0.020
 UKZ  plan-3  C13  0.020
 UKZ  plan-3  C05  0.020
 UKZ  plan-3  C06  0.020
 UKZ  plan-3  C07  0.020
 UKZ  plan-3  C08  0.020
 UKZ  plan-3  C09  0.020
 UKZ  plan-3  N02  0.020
 UKZ  plan-3  C11  0.020
 UKZ  plan-3  O02  0.020
 UKZ  plan-3  C12  0.020
 UKZ  plan-3  H14  0.020
 UKZ  plan-3  H15  0.020
 UKZ  plan-3  H16  0.020
 UKZ  plan-3  H17  0.020

