# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 01:50:38 2020
#   Inital geometry file: a 110 line input string
#   Ligand name: 5-{5-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl}-3-methylisoxazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(CCCCCOc2ccc(cc2)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
 W35  W35  5-{5-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl}-3-methylisoxazole  ligand  45  23  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_W35
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
 W35  O1    O  O     0  -0.351  -0.3007   1.0497   6.7381
 W35  N2    N  N     0  -0.189  -0.7881   0.8351   7.9972
 W35  C3    C  CR5   0   0.255  -0.3849  -0.3518   8.3489
 W35  C31   C  CH3   0  -0.734  -0.7339  -0.9254   9.6754
 W35  C4    C  CR15  0  -0.531   0.3853  -0.9481   7.3155
 W35  C5    C  CR5   0   0.468   0.3999  -0.0156   6.3344
 W35  C1C   C  CH2   0  -0.535   0.9951   0.0161   4.9754
 W35  C2C   C  CH2   0  -0.424  -0.0517   0.0396   3.8592
 W35  C3C   C  CH2   0  -0.434   0.5918   0.0093   2.4791
 W35  C4C   C  CH2   0  -0.458  -0.4428   0.0555   1.3614
 W35  C5C   C  CH2   0  -0.174   0.2072  -0.0348  -0.0028
 W35  O1B   O  O2    0  -0.470  -0.8184   0.0492  -0.9842
 W35  C1B   C  CR6   0   0.395  -0.4920   0.0315  -2.2835
 W35  C2B   C  CR16  0  -0.337  -1.5457   0.1839  -3.1888
 W35  C3B   C  CR16  0  -0.261  -1.3055   0.1784  -4.5478
 W35  C4B   C  CR6   0  -0.029  -0.0090   0.0189  -5.0427
 W35  C5B   C  CR16  0  -0.257   1.0347  -0.1334  -4.1344
 W35  C6B   C  CR16  0  -0.368   0.8071  -0.1283  -2.7685
 W35  C2A   C  CR5   0   0.483   0.2696   0.0104  -6.4792
 W35  N3A   N  N     0  -0.451   1.4103  -0.1287  -7.0133
 W35  C4A   C  CH2   0  -0.366   1.2178  -0.0811  -8.4546
 W35  C5A   C  CH2   0  -0.213  -0.2944   0.1406  -8.6375
 W35  O1A   O  O     0  -0.483  -0.7920   0.1647  -7.2905
 W35  H311  H  HCH3  0   0.258   0.1681  -1.1764  10.2337
 W35  H312  H  HCH3  0   0.256  -1.3222  -0.2256  10.2654
 W35  H313  H  HCH3  0   0.258  -1.3078  -1.8445   9.5558
 W35  H4    H  HCR5  0   0.273   0.8515  -1.9191   7.3128
 W35  H1C1  H  HCH2  0   0.264   1.6504   0.8872   4.8821
 W35  H1C2  H  HCH2  0   0.263   1.6303  -0.8652   4.8698
 W35  H2C1  H  HCH2  0   0.233  -0.7201  -0.8190   3.9706
 W35  H2C2  H  HCH2  0   0.234  -0.6747   0.9333   3.9526
 W35  H3C1  H  HCH2  0   0.226   1.2802   0.8545   2.3782
 W35  H3C2  H  HCH2  0   0.224   1.2012  -0.8956   2.3838
 W35  H4C1  H  HCH2  0   0.233  -1.1510  -0.7689   1.4820
 W35  H4C2  H  HCH2  0   0.234  -1.0165   0.9841   1.4313
 W35  H5C1  H  HCH2  0   0.226   0.9294   0.7782  -0.1400
 W35  H5C2  H  HCH2  0   0.225   0.7517  -0.9810  -0.1007
 W35  H2B   H  HCR6  0   0.267  -2.5539   0.3101  -2.8147
 W35  H3B   H  HCR6  0   0.261  -2.1424   0.3008  -5.2217
 W35  H5B   H  HCR6  0   0.262   2.0456  -0.2592  -4.4993
 W35  H6B   H  HCR6  0   0.285   1.6486  -0.2493  -2.1009
 W35  H4A1  H  HCH2  0   0.246   1.8105   0.7248  -8.8920
 W35  H4A2  H  HCH2  0   0.246   1.5578  -1.0121  -8.9133
 W35  H5A1  H  HCH2  0   0.246  -0.5370   1.0886  -9.1180
 W35  H5A2  H  HCH2  0   0.246  -0.7880  -0.6656  -9.1798

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
 W35  O1   N2    aromatic  1.367  0.020  1.367
 W35  O1   C5    aromatic  1.337  0.020  1.337
 W35  N2   C3    aromatic  1.302  0.020  1.302
 W35  C3   C31   single    1.487  0.020  1.487
 W35  C3   C4    aromatic  1.420  0.020  1.420
 W35  C31  H311  single    0.970  0.020  1.090
 W35  C31  H312  single    0.970  0.020  1.090
 W35  C31  H313  single    0.970  0.020  1.090
 W35  C4   C5    aromatic  1.354  0.020  1.354
 W35  C4   H4    single    0.930  0.020  1.080
 W35  C5   C1C   single    1.484  0.020  1.484
 W35  C1C  C2C   single    1.530  0.020  1.530
 W35  C1C  H1C1  single    0.970  0.020  1.090
 W35  C1C  H1C2  single    0.970  0.020  1.090
 W35  C2C  C3C   single    1.523  0.020  1.523
 W35  C2C  H2C1  single    0.970  0.020  1.090
 W35  C2C  H2C2  single    0.970  0.020  1.090
 W35  C3C  C4C   single    1.524  0.020  1.524
 W35  C3C  H3C1  single    0.970  0.020  1.090
 W35  C3C  H3C2  single    0.970  0.020  1.090
 W35  C4C  C5C   single    1.514  0.020  1.514
 W35  C4C  H4C1  single    0.970  0.020  1.090
 W35  C4C  H4C2  single    0.970  0.020  1.090
 W35  C5C  O1B   single    1.422  0.020  1.422
 W35  C5C  H5C1  single    0.970  0.020  1.090
 W35  C5C  H5C2  single    0.970  0.020  1.090
 W35  O1B  C1B   single    1.340  0.020  1.340
 W35  C1B  C2B   aromatic  1.397  0.020  1.397
 W35  C1B  C6B   aromatic  1.396  0.020  1.396
 W35  C2B  C3B   aromatic  1.380  0.020  1.380
 W35  C2B  H2B   single    0.930  0.020  1.080
 W35  C3B  C4B   aromatic  1.397  0.020  1.397
 W35  C3B  H3B   single    0.930  0.020  1.080
 W35  C4B  C5B   aromatic  1.392  0.020  1.392
 W35  C4B  C2A   single    1.463  0.020  1.463
 W35  C5B  C6B   aromatic  1.385  0.020  1.385
 W35  C5B  H5B   single    0.930  0.020  1.080
 W35  C6B  H6B   single    0.930  0.020  1.080
 W35  C2A  N3A   double    1.267  0.020  1.267
 W35  C2A  O1A   single    1.345  0.020  1.345
 W35  N3A  C4A   single    1.455  0.020  1.455
 W35  C4A  C5A   single    1.539  0.020  1.539
 W35  C4A  H4A1  single    0.970  0.020  1.090
 W35  C4A  H4A2  single    0.970  0.020  1.090
 W35  C5A  O1A   single    1.436  0.020  1.436
 W35  C5A  H5A1  single    0.970  0.020  1.090
 W35  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
 W35  C5    O1   N2    109.86  3.000
 W35  C3    N2   O1    106.35  3.000
 W35  C4    C3   C31   127.92  3.000
 W35  C4    C3   N2    110.74  3.000
 W35  C31   C3   N2    121.33  3.000
 W35  H313  C31  H312  108.49  3.000
 W35  H313  C31  H311  107.32  3.000
 W35  H312  C31  H311  108.53  3.000
 W35  H313  C31  C3    110.54  3.000
 W35  H312  C31  C3    111.26  3.000
 W35  H311  C31  C3    110.58  3.000
 W35  H4    C4   C5    127.92  3.000
 W35  H4    C4   C3    127.96  3.000
 W35  C5    C4   C3    104.12  3.000
 W35  C1C   C5   C4    133.06  3.000
 W35  C1C   C5   O1    118.01  3.000
 W35  C4    C5   O1    108.92  3.000
 W35  H1C2  C1C  H1C1  106.62  3.000
 W35  H1C2  C1C  C2C   109.87  3.000
 W35  H1C1  C1C  C2C   109.59  3.000
 W35  H1C2  C1C  C5    107.75  3.000
 W35  H1C1  C1C  C5    109.59  3.000
 W35  C2C   C1C  C5    113.20  3.000
 W35  H2C2  C2C  H2C1  106.54  3.000
 W35  H2C2  C2C  C3C   109.54  3.000
 W35  H2C1  C2C  C3C   109.57  3.000
 W35  H2C2  C2C  C1C   109.87  3.000
 W35  H2C1  C2C  C1C   109.36  3.000
 W35  C3C   C2C  C1C   111.81  3.000
 W35  H3C2  C3C  H3C1  106.26  3.000
 W35  H3C2  C3C  C4C   109.82  3.000
 W35  H3C1  C3C  C4C   109.63  3.000
 W35  H3C2  C3C  C2C   109.30  3.000
 W35  H3C1  C3C  C2C   109.51  3.000
 W35  C4C   C3C  C2C   112.16  3.000
 W35  H4C2  C4C  H4C1  107.06  3.000
 W35  H4C2  C4C  C5C   109.48  3.000
 W35  H4C1  C4C  C5C   109.42  3.000
 W35  H4C2  C4C  C3C   109.57  3.000
 W35  H4C1  C4C  C3C   109.63  3.000
 W35  C5C   C4C  C3C   111.57  3.000
 W35  H5C2  C5C  H5C1  107.57  3.000
 W35  H5C2  C5C  O1B   110.35  3.000
 W35  H5C1  C5C  O1B   110.18  3.000
 W35  H5C2  C5C  C4C   110.20  3.000
 W35  H5C1  C5C  C4C   110.58  3.000
 W35  O1B   C5C  C4C   107.98  3.000
 W35  C1B   O1B  C5C   119.53  3.000
 W35  C6B   C1B  C2B   119.28  3.000
 W35  C6B   C1B  O1B   124.41  3.000
 W35  C2B   C1B  O1B   116.30  3.000
 W35  H2B   C2B  C3B   120.18  3.000
 W35  H2B   C2B  C1B   119.41  3.000
 W35  C3B   C2B  C1B   120.41  3.000
 W35  H3B   C3B  C4B   120.69  3.000
 W35  H3B   C3B  C2B   118.59  3.000
 W35  C4B   C3B  C2B   120.72  3.000
 W35  C2A   C4B  C5B   119.81  3.000
 W35  C2A   C4B  C3B   121.68  3.000
 W35  C5B   C4B  C3B   118.50  3.000
 W35  H5B   C5B  C6B   119.13  3.000
 W35  H5B   C5B  C4B   119.54  3.000
 W35  C6B   C5B  C4B   121.33  3.000
 W35  H6B   C6B  C5B   118.74  3.000
 W35  H6B   C6B  C1B   121.51  3.000
 W35  C5B   C6B  C1B   119.75  3.000
 W35  O1A   C2A  N3A   117.96  3.000
 W35  O1A   C2A  C4B   116.18  3.000
 W35  N3A   C2A  C4B   125.86  3.000
 W35  C4A   N3A  C2A   107.15  3.000
 W35  H4A2  C4A  H4A1  106.98  3.000
 W35  H4A2  C4A  C5A   112.25  3.000
 W35  H4A1  C4A  C5A   112.29  3.000
 W35  H4A2  C4A  N3A   110.31  3.000
 W35  H4A1  C4A  N3A   110.44  3.000
 W35  C5A   C4A  N3A   104.62  3.000
 W35  H5A2  C5A  H5A1  108.86  3.000
 W35  H5A2  C5A  O1A   108.79  3.000
 W35  H5A1  C5A  O1A   108.77  3.000
 W35  H5A2  C5A  C4A   113.42  3.000
 W35  H5A1  C5A  C4A   113.34  3.000
 W35  O1A   C5A  C4A   103.38  3.000
 W35  C5A   O1A  C2A   106.88  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
 W35  CONST_01  C4    C3   N2   O1      0.00   0.0  0
 W35  CONST_02  C3    C4   C5   O1      0.00   0.0  0
 W35  CONST_03  C4    C5   O1   N2      0.00   0.0  0
 W35  CONST_04  C5    C4   C3   N2      0.00   0.0  0
 W35  CONST_05  C5    O1   N2   C3      0.00   0.0  0
 W35  CONST_06  C4B   C3B  C2B  C1B     0.00   0.0  0
 W35  CONST_07  C4B   C5B  C6B  C1B     0.00   0.0  0
 W35  CONST_08  C5B   C6B  C1B  C2B     0.00   0.0  0
 W35  CONST_09  C5B   C4B  C3B  C2B     0.00   0.0  0
 W35  CONST_10  C6B   C1B  C2B  C3B     0.00   0.0  0
 W35  CONST_11  C6B   C5B  C4B  C3B     0.00   0.0  0
 W35  CONST_12  C2A   C4B  C3B  C2B   180.00   0.0  0
 W35  CONST_13  C2A   C4B  C5B  C6B   180.00   0.0  0
 W35  CONST_14  C31   C3   N2   O1    180.00   0.0  0
 W35  CONST_15  C1C   C5   O1   N2    180.00   0.0  0
 W35  CONST_16  C1C   C5   C4   C3    180.00   0.0  0
 W35  CONST_17  C5    C4   C3   C31   180.00   0.0  0
 W35  CONST_18  C3B   C2B  C1B  O1B   180.00   0.0  0
 W35  CONST_19  C5B   C6B  C1B  O1B   180.00   0.0  0
 W35  CONST_20  H4    C4   C5   O1    180.00   0.0  0
 W35  CONST_21  H3B   C3B  C2B  C1B   180.00   0.0  0
 W35  CONST_22  H5B   C5B  C6B  C1B   180.00   0.0  0
 W35  CONST_23  H6B   C6B  C1B  C2B   180.00   0.0  0
 W35  CONST_24  H2B   C2B  C3B  C4B   180.00   0.0  0
 W35  Var_01    N3A   C2A  C4B  C3B  -179.96  30.0  2
 W35  Var_02    C5A   C4A  N3A  C2A     0.89  30.0  1
 W35  Var_03    C4A   C5A  O1A  C2A     1.10  30.0  1
 W35  Var_04    O1A   C5A  C4A  N3A    -1.21  30.0  1
 W35  Var_05    C2C   C1C  C5   O1    -65.59  30.0  2
 W35  Var_06    C2B   C1B  O1B  C5C  -176.96  30.0  2
 W35  Var_07    H311  C31  C3   N2   -121.83  30.0  2
 W35  Var_08    C3C   C2C  C1C  C5   -177.47  30.0  3
 W35  Var_09    H5C1  C5C  O1B  C1B    57.22  30.0  2
 W35  Var_10    C4C   C3C  C2C  C1C  -179.07  30.0  3
 W35  Var_11    C5C   C4C  C3C  C2C  -177.57  30.0  3
 W35  Var_12    O1B   C5C  C4C  C3C  -178.54  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
 W35  plan-1  O1   0.020
 W35  plan-1  N2   0.020
 W35  plan-1  C3   0.020
 W35  plan-1  C31  0.020
 W35  plan-1  C4   0.020
 W35  plan-1  C5   0.020
 W35  plan-1  C1C  0.020
 W35  plan-1  H4   0.020
 W35  plan-2  O1B  0.020
 W35  plan-2  C1B  0.020
 W35  plan-2  C2B  0.020
 W35  plan-2  C3B  0.020
 W35  plan-2  C4B  0.020
 W35  plan-2  C5B  0.020
 W35  plan-2  C6B  0.020
 W35  plan-2  C2A  0.020
 W35  plan-2  H2B  0.020
 W35  plan-2  H3B  0.020
 W35  plan-2  H5B  0.020
 W35  plan-2  H6B  0.020

