# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 08:55:32 2022
#   Inital geometry file: a 134 line input string
#   Ligand name: 2-{[(5-{5-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl}isoxazol-3-yl)methoxy]methoxy}ethanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCOCOCc1cc(CCCCCOc2c(Cl)cc(cc2Cl)C3=NCCO3)on1
#
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
 W42  W42  2-{[(5-{5-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl}isoxazol-3-yl)methoxy]methoxy}ethanol  ligand  57  31  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_W42
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
 W42  O1D   O   OH1   0  -0.671   1.4077   1.7879  -11.3831
 W42  C2D   C   CH2   0  -0.184   2.5662   1.0424  -11.0874
 W42  C3D   C   CH2   0  -0.174   2.3927   0.3487   -9.7608
 W42  O4D   O   O2    0  -0.490   1.3675  -0.6204   -9.8658
 W42  C5D   C   CH2   0   0.056   1.2795  -1.4903   -8.7888
 W42  O6D   O   O2    0  -0.493   0.8381  -0.8823   -7.6117
 W42  O1    O   O     0  -0.346  -1.8874   0.7733   -4.6222
 W42  N2    N   N     0  -0.181  -1.5403   0.9283   -5.9307
 W42  C3    C   CR5   0   0.239  -0.9593  -0.1804   -6.2839
 W42  C31   C   CH2   0  -0.219  -0.4797  -0.3851   -7.6790
 W42  C4    C   CR15  0  -0.529  -0.8987  -1.0945   -5.2025
 W42  C5    C   CR5   0   0.467  -1.5038  -0.4336   -4.1874
 W42  C1C   C   CH2   0  -0.537  -1.7780  -0.7814   -2.7714
 W42  C2C   C   CH2   0  -0.424  -0.9543   0.0423   -1.7779
 W42  C3C   C   CH2   0  -0.435  -1.2579  -0.3462   -0.3367
 W42  C4C   C   CH2   0  -0.463  -0.4304   0.4545    0.6615
 W42  C5C   C   CH2   0  -0.154  -0.7460   0.0568    2.0854
 W42  O1B   O   O2    0  -0.469   0.0534   0.8677    2.9636
 W42  C1B   C   CR6   0   0.498   0.0744   0.4861    4.2484
 W42  C2B   C   CR6   0  -0.132   1.0190  -0.4269    4.7125
 W42  C3B   C   CR16  0  -0.242   1.0861  -0.7931    6.0453
 W42  C4B   C   CR6   0  -0.029   0.1792  -0.2491    6.9481
 W42  C5B   C   CR16  0  -0.237  -0.7799   0.6596    6.5095
 W42  C6B   C   CR6   0  -0.133  -0.8280   1.0092    5.1753
 W42  CL1   CL  CL    0  -0.082  -2.0014   2.1470    4.6270
 W42  CL2   CL  CL    0  -0.080   2.1494  -1.0809    3.5866
 W42  C2A   C   CR5   0   0.504   0.2209  -0.6050    8.3715
 W42  N3A   N   N     0  -0.441  -0.5593  -0.1529    9.2580
 W42  C4A   C   CH2   0  -0.367  -0.1587  -0.7535   10.5216
 W42  C5A   C   CH2   0  -0.214   1.0187  -1.6760   10.1571
 W42  O1A   O   O     0  -0.481   1.1716  -1.4759    8.7403
 W42  HOD1  H   HOH1  0   0.455   1.5319   2.2025  -12.2412
 W42  H2D1  H   HCH2  0   0.201   2.7803   0.2948  -11.8622
 W42  H2D2  H   HCH2  0   0.203   3.4546   1.6817  -11.0068
 W42  H3D1  H   HCH2  0   0.213   3.3456  -0.1263   -9.4934
 W42  H3D2  H   HCH2  0   0.216   2.1683   1.0874   -8.9822
 W42  H5D1  H   HCH2  0   0.220   0.5905  -2.2850   -9.0993
 W42  H5D2  H   HCH2  0   0.219   2.2551  -1.9275   -8.5440
 W42  H311  H   HCH2  0   0.244  -0.5410   0.5547   -8.2367
 W42  H312  H   HCH2  0   0.237  -1.1416  -1.1051   -8.1793
 W42  H4    H   HCR5  0   0.277  -0.4784  -2.0856   -5.1891
 W42  H1C1  H   HCH2  0   0.265  -2.8443  -0.6493   -2.5646
 W42  H1C2  H   HCH2  0   0.266  -1.5613  -1.8431   -2.6423
 W42  H2C1  H   HCH2  0   0.234   0.1101  -0.1030   -1.9816
 W42  H2C2  H   HCH2  0   0.234  -1.1601   1.1067   -1.9178
 W42  H3C1  H   HCH2  0   0.226  -2.3239  -0.1944   -0.1389
 W42  H3C2  H   HCH2  0   0.226  -1.0665  -1.4155   -0.2016
 W42  H4C1  H   HCH2  0   0.233   0.6349   0.2951    0.4718
 W42  H4C2  H   HCH2  0   0.234  -0.6271   1.5224    0.5298
 W42  H5C1  H   HCH2  0   0.228  -1.8062   0.2127    2.3078
 W42  H5C2  H   HCH2  0   0.227  -0.5192  -1.0013    2.2473
 W42  H3B   H   HCR6  0   0.290   1.8412  -1.4974    6.3646
 W42  H5B   H   HCR6  0   0.290  -1.4841   1.0866    7.2100
 W42  H4A1  H   HCH2  0   0.253   0.1259   0.0248   11.2323
 W42  H4A2  H   HCH2  0   0.253  -0.9940  -1.2998   10.9632
 W42  H5A1  H   HCH2  0   0.251   1.9517  -1.4053   10.6505
 W42  H5A2  H   HCH2  0   0.251   0.8137  -2.7305   10.3402

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
 W42  O1D  C2D   single    1.409  0.020  1.409
 W42  O1D  HOD1  single    0.850  0.020  0.980
 W42  C2D  C3D   single    1.507  0.020  1.507
 W42  C2D  H2D1  single    0.970  0.020  1.090
 W42  C2D  H2D2  single    0.970  0.020  1.090
 W42  C3D  O4D   single    1.415  0.020  1.415
 W42  C3D  H3D1  single    0.970  0.020  1.090
 W42  C3D  H3D2  single    0.970  0.020  1.090
 W42  O4D  C5D   single    1.387  0.020  1.387
 W42  C5D  O6D   single    1.396  0.020  1.396
 W42  C5D  H5D1  single    0.970  0.020  1.090
 W42  C5D  H5D2  single    0.970  0.020  1.090
 W42  O6D  C31   single    1.410  0.020  1.410
 W42  O1   N2    aromatic  1.363  0.020  1.363
 W42  O1   C5    aromatic  1.339  0.020  1.339
 W42  N2   C3    aromatic  1.301  0.020  1.301
 W42  C3   C31   single    1.489  0.020  1.489
 W42  C3   C4    aromatic  1.417  0.020  1.417
 W42  C31  H311  single    0.970  0.020  1.090
 W42  C31  H312  single    0.970  0.020  1.090
 W42  C4   C5    aromatic  1.354  0.020  1.354
 W42  C4   H4    single    0.930  0.020  1.080
 W42  C5   C1C   single    1.484  0.020  1.484
 W42  C1C  C2C   single    1.531  0.020  1.531
 W42  C1C  H1C1  single    0.970  0.020  1.090
 W42  C1C  H1C2  single    0.970  0.020  1.090
 W42  C2C  C3C   single    1.523  0.020  1.523
 W42  C2C  H2C1  single    0.970  0.020  1.090
 W42  C2C  H2C2  single    0.970  0.020  1.090
 W42  C3C  C4C   single    1.524  0.020  1.524
 W42  C3C  H3C1  single    0.970  0.020  1.090
 W42  C3C  H3C2  single    0.970  0.020  1.090
 W42  C4C  C5C   single    1.512  0.020  1.512
 W42  C4C  H4C1  single    0.970  0.020  1.090
 W42  C4C  H4C2  single    0.970  0.020  1.090
 W42  C5C  O1B   single    1.438  0.020  1.438
 W42  C5C  H5C1  single    0.970  0.020  1.090
 W42  C5C  H5C2  single    0.970  0.020  1.090
 W42  O1B  C1B   single    1.340  0.020  1.340
 W42  C1B  C2B   aromatic  1.393  0.020  1.393
 W42  C1B  C6B   aromatic  1.395  0.020  1.395
 W42  C2B  C3B   aromatic  1.384  0.020  1.384
 W42  C2B  CL2   single    1.724  0.020  1.724
 W42  C3B  C4B   aromatic  1.391  0.020  1.391
 W42  C3B  H3B   single    0.930  0.020  1.080
 W42  C4B  C5B   aromatic  1.392  0.020  1.392
 W42  C4B  C2A   single    1.468  0.020  1.468
 W42  C5B  C6B   aromatic  1.380  0.020  1.380
 W42  C5B  H5B   single    0.930  0.020  1.080
 W42  C6B  CL1   single    1.724  0.020  1.724
 W42  C2A  N3A   double    1.265  0.020  1.265
 W42  C2A  O1A   single    1.341  0.020  1.341
 W42  N3A  C4A   single    1.455  0.020  1.455
 W42  C4A  C5A   single    1.540  0.020  1.540
 W42  C4A  H4A1  single    0.970  0.020  1.090
 W42  C4A  H4A2  single    0.970  0.020  1.090
 W42  C5A  O1A   single    1.439  0.020  1.439
 W42  C5A  H5A1  single    0.970  0.020  1.090
 W42  C5A  H5A2  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
 W42  HOD1  O1D  C2D   108.03  3.000
 W42  H2D2  C2D  H2D1  106.90  3.000
 W42  H2D2  C2D  C3D   107.26  3.000
 W42  H2D1  C2D  C3D   109.29  3.000
 W42  H2D2  C2D  O1D   111.89  3.000
 W42  H2D1  C2D  O1D   111.87  3.000
 W42  C3D   C2D  O1D   109.49  3.000
 W42  H3D2  C3D  H3D1  107.23  3.000
 W42  H3D2  C3D  O4D   111.46  3.000
 W42  H3D1  C3D  O4D   110.53  3.000
 W42  H3D2  C3D  C2D   109.79  3.000
 W42  H3D1  C3D  C2D   108.28  3.000
 W42  O4D   C3D  C2D   109.48  3.000
 W42  C5D   O4D  C3D   114.71  3.000
 W42  H5D2  C5D  H5D1  109.47  3.000
 W42  H5D2  C5D  O6D   105.46  3.000
 W42  H5D1  C5D  O6D   110.83  3.000
 W42  H5D2  C5D  O4D   111.52  3.000
 W42  H5D1  C5D  O4D   105.93  3.000
 W42  O6D   C5D  O4D   113.67  3.000
 W42  C31   O6D  C5D   114.12  3.000
 W42  C5    O1   N2    109.96  3.000
 W42  C3    N2   O1    106.12  3.000
 W42  C4    C3   C31   127.75  3.000
 W42  C4    C3   N2    111.20  3.000
 W42  C31   C3   N2    121.03  3.000
 W42  H312  C31  H311  107.27  3.000
 W42  H312  C31  C3    108.82  3.000
 W42  H311  C31  C3    109.95  3.000
 W42  H312  C31  O6D   110.72  3.000
 W42  H311  C31  O6D   112.30  3.000
 W42  C3    C31  O6D   107.74  3.000
 W42  H4    C4   C5    127.91  3.000
 W42  H4    C4   C3    128.31  3.000
 W42  C5    C4   C3    103.77  3.000
 W42  C1C   C5   C4    133.13  3.000
 W42  C1C   C5   O1    117.92  3.000
 W42  C4    C5   O1    108.94  3.000
 W42  H1C2  C1C  H1C1  106.77  3.000
 W42  H1C2  C1C  C2C   109.87  3.000
 W42  H1C1  C1C  C2C   109.68  3.000
 W42  H1C2  C1C  C5    107.71  3.000
 W42  H1C1  C1C  C5    109.40  3.000
 W42  C2C   C1C  C5    113.19  3.000
 W42  H2C2  C2C  H2C1  106.79  3.000
 W42  H2C2  C2C  C3C   109.39  3.000
 W42  H2C1  C2C  C3C   109.66  3.000
 W42  H2C2  C2C  C1C   109.85  3.000
 W42  H2C1  C2C  C1C   109.35  3.000
 W42  C3C   C2C  C1C   111.69  3.000
 W42  H3C2  C3C  H3C1  106.46  3.000
 W42  H3C2  C3C  C4C   109.72  3.000
 W42  H3C1  C3C  C4C   109.73  3.000
 W42  H3C2  C3C  C2C   109.34  3.000
 W42  H3C1  C3C  C2C   109.25  3.000
 W42  C4C   C3C  C2C   112.18  3.000
 W42  H4C2  C4C  H4C1  107.24  3.000
 W42  H4C2  C4C  C5C   109.43  3.000
 W42  H4C1  C4C  C5C   109.17  3.000
 W42  H4C2  C4C  C3C   109.66  3.000
 W42  H4C1  C4C  C3C   109.80  3.000
 W42  C5C   C4C  C3C   111.44  3.000
 W42  H5C2  C5C  H5C1  107.97  3.000
 W42  H5C2  C5C  O1B   109.87  3.000
 W42  H5C1  C5C  O1B   109.51  3.000
 W42  H5C2  C5C  C4C   110.52  3.000
 W42  H5C1  C5C  C4C   110.86  3.000
 W42  O1B   C5C  C4C   108.11  3.000
 W42  C1B   O1B  C5C   115.69  3.000
 W42  C6B   C1B  C2B   117.57  3.000
 W42  C6B   C1B  O1B   121.32  3.000
 W42  C2B   C1B  O1B   121.10  3.000
 W42  CL2   C2B  C3B   119.78  3.000
 W42  CL2   C2B  C1B   118.39  3.000
 W42  C3B   C2B  C1B   121.81  3.000
 W42  H3B   C3B  C4B   121.26  3.000
 W42  H3B   C3B  C2B   119.39  3.000
 W42  C4B   C3B  C2B   119.35  3.000
 W42  C2A   C4B  C5B   118.91  3.000
 W42  C2A   C4B  C3B   121.07  3.000
 W42  C5B   C4B  C3B   120.01  3.000
 W42  H5B   C5B  C6B   120.24  3.000
 W42  H5B   C5B  C4B   120.16  3.000
 W42  C6B   C5B  C4B   119.60  3.000
 W42  CL1   C6B  C5B   119.89  3.000
 W42  CL1   C6B  C1B   118.45  3.000
 W42  C5B   C6B  C1B   121.64  3.000
 W42  O1A   C2A  N3A   118.48  3.000
 W42  O1A   C2A  C4B   116.38  3.000
 W42  N3A   C2A  C4B   125.14  3.000
 W42  C4A   N3A  C2A   106.94  3.000
 W42  H4A2  C4A  H4A1  107.04  3.000
 W42  H4A2  C4A  C5A   112.41  3.000
 W42  H4A1  C4A  C5A   112.45  3.000
 W42  H4A2  C4A  N3A   110.32  3.000
 W42  H4A1  C4A  N3A   110.04  3.000
 W42  C5A   C4A  N3A   104.61  3.000
 W42  H5A2  C5A  H5A1  108.99  3.000
 W42  H5A2  C5A  O1A   108.65  3.000
 W42  H5A1  C5A  O1A   108.69  3.000
 W42  H5A2  C5A  C4A   113.34  3.000
 W42  H5A1  C5A  C4A   113.51  3.000
 W42  O1A   C5A  C4A   103.36  3.000
 W42  C5A   O1A  C2A   106.60  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
 W42  CONST_01  C4    C3   N2   O1      0.00   0.0  0
 W42  CONST_02  C3    C4   C5   O1      0.00   0.0  0
 W42  CONST_03  C4    C5   O1   N2      0.00   0.0  0
 W42  CONST_04  C5    C4   C3   N2      0.00   0.0  0
 W42  CONST_05  C5    O1   N2   C3      0.00   0.0  0
 W42  CONST_06  C4B   C3B  C2B  C1B     0.00   0.0  0
 W42  CONST_07  C4B   C5B  C6B  C1B     0.00   0.0  0
 W42  CONST_08  C5B   C6B  C1B  C2B     0.00   0.0  0
 W42  CONST_09  C5B   C4B  C3B  C2B     0.00   0.0  0
 W42  CONST_10  C6B   C1B  C2B  C3B     0.00   0.0  0
 W42  CONST_11  C6B   C5B  C4B  C3B     0.00   0.0  0
 W42  CONST_12  C2A   C4B  C3B  C2B   180.00   0.0  0
 W42  CONST_13  C2A   C4B  C5B  C6B   180.00   0.0  0
 W42  CONST_14  C31   C3   N2   O1    180.00   0.0  0
 W42  CONST_15  C1C   C5   O1   N2    180.00   0.0  0
 W42  CONST_16  C1C   C5   C4   C3    180.00   0.0  0
 W42  CONST_17  C5    C4   C3   C31   180.00   0.0  0
 W42  CONST_18  C3B   C2B  C1B  O1B   180.00   0.0  0
 W42  CONST_19  C5B   C6B  C1B  O1B   180.00   0.0  0
 W42  CONST_20  CL1   C6B  C1B  C2B   180.00   0.0  0
 W42  CONST_21  CL2   C2B  C3B  C4B   180.00   0.0  0
 W42  CONST_22  CL1   C6B  C5B  C4B   180.00   0.0  0
 W42  CONST_23  CL2   C2B  C1B  C6B   180.00   0.0  0
 W42  CONST_24  H4    C4   C5   O1    180.00   0.0  0
 W42  CONST_25  H3B   C3B  C2B  C1B   180.00   0.0  0
 W42  CONST_26  H5B   C5B  C6B  C1B   180.00   0.0  0
 W42  Var_01    N3A   C2A  C4B  C3B   179.62  30.0  2
 W42  Var_02    C5A   C4A  N3A  C2A    -0.92  30.0  1
 W42  Var_03    C4A   C5A  O1A  C2A    -0.95  30.0  1
 W42  Var_04    O1A   C5A  C4A  N3A     1.13  30.0  1
 W42  Var_05    N2    C3   C31  O6D   132.18  30.0  1
 W42  Var_06    C2C   C1C  C5   O1    -67.98  30.0  2
 W42  Var_07    C2B   C1B  O1B  C5C    89.03  30.0  2
 W42  Var_08    C3    C31  O6D  C5D   161.99  30.0  3
 W42  Var_09    C3C   C2C  C1C  C5   -179.76  30.0  3
 W42  Var_10    H5C1  C5C  O1B  C1B    70.48  30.0  2
 W42  Var_11    O4D   C3D  C2D  O1D    66.09  30.0  3
 W42  Var_12    O6D   C5D  O4D  C3D    68.90  30.0  3
 W42  Var_13    C4C   C3C  C2C  C1C   179.25  30.0  3
 W42  Var_14    C5C   C4C  C3C  C2C   179.94  30.0  3
 W42  Var_15    O1B   C5C  C4C  C3C  -179.03  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
 W42  plan-1  O1   0.020
 W42  plan-1  N2   0.020
 W42  plan-1  C3   0.020
 W42  plan-1  C31  0.020
 W42  plan-1  C4   0.020
 W42  plan-1  C5   0.020
 W42  plan-1  C1C  0.020
 W42  plan-1  H4   0.020
 W42  plan-2  O1B  0.020
 W42  plan-2  C1B  0.020
 W42  plan-2  C2B  0.020
 W42  plan-2  C3B  0.020
 W42  plan-2  C4B  0.020
 W42  plan-2  C5B  0.020
 W42  plan-2  C6B  0.020
 W42  plan-2  CL1  0.020
 W42  plan-2  CL2  0.020
 W42  plan-2  C2A  0.020
 W42  plan-2  H3B  0.020
 W42  plan-2  H5B  0.020

