# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 10:39:03 2020
#   Inital geometry file: a 128 line input string
#   Ligand name: 3-methyl-5-(7-{4-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy}heptyl)isoxazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H]1COC(=N1)c2ccc(OCCCCCCCc3onc(C)c3)cc2
#
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
 W84  W84  3-methyl-5-(7-{4-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy}heptyl)isoxazole  ligand  54  26  .  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_W84
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
 W84  O1    O  O     0  -0.351  -0.3538  -0.9333   -8.4952
 W84  N2    N  N     0  -0.190  -0.8247  -0.6825   -9.7539
 W84  C3    C  CR5   0   0.255  -0.3116   0.4580  -10.1164
 W84  C31   C  CH3   0  -0.734  -0.6058   1.0491  -11.4485
 W84  C4    C  CR15  0  -0.532   0.5158   0.9863   -9.0902
 W84  C5    C  CR5   0   0.469   0.4467   0.0635   -8.1021
 W84  C1C   C  CH2   0  -0.535   1.0495  -0.0195   -6.7487
 W84  C2C   C  CH2   0  -0.424   0.0170   0.0048   -5.6187
 W84  C3C   C  CH2   0  -0.420   0.6768  -0.0426   -4.2468
 W84  C4C   C  CH2   0  -0.415  -0.3322  -0.0244   -3.1062
 W84  C5C   C  CH2   0  -0.426   0.3229  -0.0838   -1.7320
 W84  C6C   C  CH2   0  -0.456  -0.6950  -0.0552   -0.5981
 W84  C7C   C  CH2   0  -0.175  -0.0239  -0.1436    0.7558
 W84  O1B   O  O2    0  -0.470  -1.0354  -0.0916    1.7546
 W84  C1B   C  CR6   0   0.396  -0.6884  -0.1172    3.0481
 W84  C2B   C  CR16  0  -0.337  -1.7330  -0.0179    3.9710
 W84  C3B   C  CR16  0  -0.261  -1.4720  -0.0340    5.3262
 W84  C4B   C  CR6   0  -0.034  -0.1628  -0.1494    5.7994
 W84  C5B   C  CR16  0  -0.259   0.8718  -0.2488    4.8733
 W84  C6B   C  CR16  0  -0.368   0.6233  -0.2347    3.5113
 W84  C2A   C  CR5   0   0.492   0.1393  -0.1659    7.2310
 W84  N3A   N  N     0  -0.443   1.2909  -0.2828    7.7467
 W84  C4A   C  CR15  0  -0.172   1.1317  -0.2069    9.1949
 W84  CM1   C  CH3   0  -0.665   1.8825   0.9845    9.7679
 W84  C5A   C  CH2   0  -0.198  -0.3959  -0.1249    9.3952
 W84  O1A   O  O     0  -0.483  -0.9130  -0.0446    8.0600
 W84  H311  H  HCH3  0   0.258  -1.0527   2.0373  -11.3397
 W84  H312  H  HCH3  0   0.258   0.3117   1.1697  -12.0244
 W84  H313  H  HCH3  0   0.255  -1.2895   0.4210  -12.0160
 W84  H4    H  HCR5  0   0.272   1.0722   1.9084   -9.0968
 W84  H1C1  H  HCH2  0   0.262   1.7385   0.8197   -6.6392
 W84  H1C2  H  HCH2  0   0.262   1.6520  -0.9300   -6.6737
 W84  H2C1  H  HCH2  0   0.230  -0.6667  -0.8421   -5.7234
 W84  H2C2  H  HCH2  0   0.229  -0.5929   0.9093   -5.7031
 W84  H3C1  H  HCH2  0   0.216   1.3613   0.8059   -4.1416
 W84  H3C2  H  HCH2  0   0.216   1.2955  -0.9436   -4.1720
 W84  H4C1  H  HCH2  0   0.214  -1.0204  -0.8691   -3.2167
 W84  H4C2  H  HCH2  0   0.214  -0.9466   0.8796   -3.1778
 W84  H5C1  H  HCH2  0   0.218   1.0168   0.7563   -1.6227
 W84  H5C2  H  HCH2  0   0.218   0.9302  -0.9924   -1.6593
 W84  H6C1  H  HCH2  0   0.231  -1.3947  -0.8882   -0.7122
 W84  H6C2  H  HCH2  0   0.231  -1.2823   0.8659   -0.6552
 W84  H7C1  H  HCH2  0   0.225   0.6820   0.6844    0.8888
 W84  H7C2  H  HCH2  0   0.225   0.5434  -1.0780    0.8370
 W84  H2B   H  HCR6  0   0.267  -2.7511   0.0736    3.6140
 W84  H3B   H  HCR6  0   0.261  -2.3023   0.0449    6.0143
 W84  H5B   H  HCR6  0   0.261   1.8922  -0.3392    5.2216
 W84  H6B   H  HCR6  0   0.284   1.4583  -0.3146    2.8299
 W84  H4A   H  HCR5  0   0.248   1.5296  -1.1197    9.6467
 W84  HM11  H  HCH3  0   0.237   2.9477   0.9170    9.5468
 W84  HM12  H  HCH3  0   0.225   1.5059   1.9211    9.3534
 W84  HM13  H  HCH3  0   0.233   1.7664   1.0233   10.8518
 W84  H5A1  H  HCH2  0   0.246  -0.8123  -1.0086    9.8802
 W84  H5A2  H  HCH2  0   0.241  -0.7126   0.7610    9.9486

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
 W84  O1   N2    aromatic  1.367  0.020  1.367
 W84  O1   C5    aromatic  1.338  0.020  1.338
 W84  N2   C3    aromatic  1.302  0.020  1.302
 W84  C3   C31   single    1.487  0.020  1.487
 W84  C3   C4    aromatic  1.420  0.020  1.420
 W84  C31  H311  single    0.970  0.020  1.090
 W84  C31  H312  single    0.970  0.020  1.090
 W84  C31  H313  single    0.970  0.020  1.090
 W84  C4   C5    aromatic  1.354  0.020  1.354
 W84  C4   H4    single    0.930  0.020  1.080
 W84  C5   C1C   single    1.484  0.020  1.484
 W84  C1C  C2C   single    1.531  0.020  1.531
 W84  C1C  H1C1  single    0.970  0.020  1.090
 W84  C1C  H1C2  single    0.970  0.020  1.090
 W84  C2C  C3C   single    1.523  0.020  1.523
 W84  C2C  H2C1  single    0.970  0.020  1.090
 W84  C2C  H2C2  single    0.970  0.020  1.090
 W84  C3C  C4C   single    1.523  0.020  1.523
 W84  C3C  H3C1  single    0.970  0.020  1.090
 W84  C3C  H3C2  single    0.970  0.020  1.090
 W84  C4C  C5C   single    1.524  0.020  1.524
 W84  C4C  H4C1  single    0.970  0.020  1.090
 W84  C4C  H4C2  single    0.970  0.020  1.090
 W84  C5C  C6C   single    1.524  0.020  1.524
 W84  C5C  H5C1  single    0.970  0.020  1.090
 W84  C5C  H5C2  single    0.970  0.020  1.090
 W84  C6C  C7C   single    1.514  0.020  1.514
 W84  C6C  H6C1  single    0.970  0.020  1.090
 W84  C6C  H6C2  single    0.970  0.020  1.090
 W84  C7C  O1B   single    1.422  0.020  1.422
 W84  C7C  H7C1  single    0.970  0.020  1.090
 W84  C7C  H7C2  single    0.970  0.020  1.090
 W84  O1B  C1B   single    1.340  0.020  1.340
 W84  C1B  C2B   aromatic  1.397  0.020  1.397
 W84  C1B  C6B   aromatic  1.396  0.020  1.396
 W84  C2B  C3B   aromatic  1.380  0.020  1.380
 W84  C2B  H2B   single    0.930  0.020  1.080
 W84  C3B  C4B   aromatic  1.397  0.020  1.397
 W84  C3B  H3B   single    0.930  0.020  1.080
 W84  C4B  C5B   aromatic  1.392  0.020  1.392
 W84  C4B  C2A   single    1.463  0.020  1.463
 W84  C5B  C6B   aromatic  1.385  0.020  1.385
 W84  C5B  H5B   single    0.930  0.020  1.080
 W84  C6B  H6B   single    0.930  0.020  1.080
 W84  C2A  N3A   double    1.267  0.020  1.267
 W84  C2A  O1A   single    1.345  0.020  1.345
 W84  N3A  C4A   single    1.459  0.020  1.459
 W84  C4A  CM1   single    1.520  0.020  1.520
 W84  C4A  C5A   single    1.543  0.020  1.543
 W84  C4A  H4A   single    0.970  0.020  1.090
 W84  CM1  HM11  single    0.970  0.020  1.090
 W84  CM1  HM12  single    0.970  0.020  1.090
 W84  CM1  HM13  single    0.970  0.020  1.090
 W84  C5A  O1A   single    1.434  0.020  1.434
 W84  C5A  H5A1  single    0.970  0.020  1.090
 W84  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
 W84  C5    O1   N2    109.88  3.000
 W84  C3    N2   O1    106.34  3.000
 W84  C4    C3   C31   127.94  3.000
 W84  C4    C3   N2    110.75  3.000
 W84  C31   C3   N2    121.31  3.000
 W84  H313  C31  H312  108.50  3.000
 W84  H313  C31  H311  108.52  3.000
 W84  H312  C31  H311  107.31  3.000
 W84  H313  C31  C3    111.23  3.000
 W84  H312  C31  C3    110.54  3.000
 W84  H311  C31  C3    110.62  3.000
 W84  H4    C4   C5    127.91  3.000
 W84  H4    C4   C3    127.96  3.000
 W84  C5    C4   C3    104.13  3.000
 W84  C1C   C5   C4    133.09  3.000
 W84  C1C   C5   O1    118.00  3.000
 W84  C4    C5   O1    108.91  3.000
 W84  H1C2  C1C  H1C1  106.57  3.000
 W84  H1C2  C1C  C2C   109.51  3.000
 W84  H1C1  C1C  C2C   109.85  3.000
 W84  H1C2  C1C  C5    109.43  3.000
 W84  H1C1  C1C  C5    107.76  3.000
 W84  C2C   C1C  C5    113.48  3.000
 W84  H2C2  C2C  H2C1  106.52  3.000
 W84  H2C2  C2C  C3C   109.68  3.000
 W84  H2C1  C2C  C3C   109.45  3.000
 W84  H2C2  C2C  C1C   109.40  3.000
 W84  H2C1  C2C  C1C   109.80  3.000
 W84  C3C   C2C  C1C   111.85  3.000
 W84  H3C2  C3C  H3C1  106.12  3.000
 W84  H3C2  C3C  C4C   109.44  3.000
 W84  H3C1  C3C  C4C   109.44  3.000
 W84  H3C2  C3C  C2C   109.38  3.000
 W84  H3C1  C3C  C2C   109.46  3.000
 W84  C4C   C3C  C2C   112.78  3.000
 W84  H4C2  C4C  H4C1  106.11  3.000
 W84  H4C2  C4C  C5C   109.41  3.000
 W84  H4C1  C4C  C5C   109.34  3.000
 W84  H4C2  C4C  C3C   109.43  3.000
 W84  H4C1  C4C  C3C   109.36  3.000
 W84  C5C   C4C  C3C   112.96  3.000
 W84  H5C2  C5C  H5C1  106.17  3.000
 W84  H5C2  C5C  C6C   109.67  3.000
 W84  H5C1  C5C  C6C   109.55  3.000
 W84  H5C2  C5C  C4C   109.30  3.000
 W84  H5C1  C5C  C4C   109.42  3.000
 W84  C6C   C5C  C4C   112.53  3.000
 W84  H6C2  C6C  H6C1  107.00  3.000
 W84  H6C2  C6C  C7C   109.50  3.000
 W84  H6C1  C6C  C7C   109.42  3.000
 W84  H6C2  C6C  C5C   109.61  3.000
 W84  H6C1  C6C  C5C   109.60  3.000
 W84  C7C   C6C  C5C   111.61  3.000
 W84  H7C2  C7C  H7C1  107.55  3.000
 W84  H7C2  C7C  O1B   110.31  3.000
 W84  H7C1  C7C  O1B   110.19  3.000
 W84  H7C2  C7C  C6C   110.21  3.000
 W84  H7C1  C7C  C6C   110.49  3.000
 W84  O1B   C7C  C6C   108.10  3.000
 W84  C1B   O1B  C7C   119.55  3.000
 W84  C6B   C1B  C2B   119.29  3.000
 W84  C6B   C1B  O1B   124.43  3.000
 W84  C2B   C1B  O1B   116.28  3.000
 W84  H2B   C2B  C3B   120.17  3.000
 W84  H2B   C2B  C1B   119.41  3.000
 W84  C3B   C2B  C1B   120.42  3.000
 W84  H3B   C3B  C4B   120.67  3.000
 W84  H3B   C3B  C2B   118.61  3.000
 W84  C4B   C3B  C2B   120.72  3.000
 W84  C2A   C4B  C5B   119.78  3.000
 W84  C2A   C4B  C3B   121.73  3.000
 W84  C5B   C4B  C3B   118.50  3.000
 W84  H5B   C5B  C6B   119.13  3.000
 W84  H5B   C5B  C4B   119.52  3.000
 W84  C6B   C5B  C4B   121.35  3.000
 W84  H6B   C6B  C5B   118.73  3.000
 W84  H6B   C6B  C1B   121.54  3.000
 W84  C5B   C6B  C1B   119.73  3.000
 W84  O1A   C2A  N3A   117.94  3.000
 W84  O1A   C2A  C4B   116.13  3.000
 W84  N3A   C2A  C4B   125.93  3.000
 W84  C4A   N3A  C2A   107.46  3.000
 W84  H4A   C4A  C5A   110.55  3.000
 W84  H4A   C4A  CM1   108.58  3.000
 W84  C5A   C4A  CM1   113.48  3.000
 W84  H4A   C4A  N3A   109.09  3.000
 W84  C5A   C4A  N3A   103.87  3.000
 W84  CM1   C4A  N3A   111.16  3.000
 W84  HM13  CM1  HM12  108.08  3.000
 W84  HM13  CM1  HM11  107.93  3.000
 W84  HM12  CM1  HM11  108.26  3.000
 W84  HM13  CM1  C4A   110.47  3.000
 W84  HM12  CM1  C4A   111.03  3.000
 W84  HM11  CM1  C4A   110.95  3.000
 W84  H5A2  C5A  H5A1  108.75  3.000
 W84  H5A2  C5A  O1A   108.78  3.000
 W84  H5A1  C5A  O1A   108.77  3.000
 W84  H5A2  C5A  C4A   113.34  3.000
 W84  H5A1  C5A  C4A   113.12  3.000
 W84  O1A   C5A  C4A   103.83  3.000
 W84  C5A   O1A  C2A   106.66  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
 W84  CONST_01  C4    C3   N2   O1      0.00   0.0  0
 W84  CONST_02  C3    C4   C5   O1      0.00   0.0  0
 W84  CONST_03  C4    C5   O1   N2      0.00   0.0  0
 W84  CONST_04  C5    C4   C3   N2      0.00   0.0  0
 W84  CONST_05  C5    O1   N2   C3      0.00   0.0  0
 W84  CONST_06  C4B   C3B  C2B  C1B     0.00   0.0  0
 W84  CONST_07  C4B   C5B  C6B  C1B     0.00   0.0  0
 W84  CONST_08  C5B   C6B  C1B  C2B     0.00   0.0  0
 W84  CONST_09  C5B   C4B  C3B  C2B     0.00   0.0  0
 W84  CONST_10  C6B   C1B  C2B  C3B     0.00   0.0  0
 W84  CONST_11  C6B   C5B  C4B  C3B     0.00   0.0  0
 W84  CONST_12  C2A   C4B  C3B  C2B   180.00   0.0  0
 W84  CONST_13  C2A   C4B  C5B  C6B   180.00   0.0  0
 W84  CONST_14  C31   C3   N2   O1    180.00   0.0  0
 W84  CONST_15  C1C   C5   O1   N2    180.00   0.0  0
 W84  CONST_16  C1C   C5   C4   C3    180.00   0.0  0
 W84  CONST_17  C5    C4   C3   C31   180.00   0.0  0
 W84  CONST_18  C3B   C2B  C1B  O1B   180.00   0.0  0
 W84  CONST_19  C5B   C6B  C1B  O1B   180.00   0.0  0
 W84  CONST_20  H4    C4   C5   O1    180.00   0.0  0
 W84  CONST_21  H3B   C3B  C2B  C1B   180.00   0.0  0
 W84  CONST_22  H5B   C5B  C6B  C1B   180.00   0.0  0
 W84  CONST_23  H6B   C6B  C1B  C2B   180.00   0.0  0
 W84  CONST_24  H2B   C2B  C3B  C4B   180.00   0.0  0
 W84  Var_01    N3A   C2A  C4B  C3B   179.10  30.0  2
 W84  Var_02    C4A   C5A  O1A  C2A     4.03  30.0  1
 W84  Var_03    C2C   C1C  C5   O1    -63.45  30.0  2
 W84  Var_04    C2B   C1B  O1B  C7C   177.94  30.0  2
 W84  Var_05    H311  C31  C3   N2    121.83  30.0  2
 W84  Var_06    C3C   C2C  C1C  C5   -178.40  30.0  3
 W84  Var_07    H7C1  C7C  O1B  C1B   -57.41  30.0  1
 W84  Var_08    C4C   C3C  C2C  C1C  -179.80  30.0  3
 W84  Var_09    C5C   C4C  C3C  C2C   179.51  30.0  3
 W84  Var_10    C6C   C5C  C4C  C3C   179.61  30.0  3
 W84  Var_11    C7C   C6C  C5C  C4C   178.84  30.0  3
 W84  Var_12    O1B   C7C  C6C  C5C   179.18  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
 W84  chir_01  C4A  N3A  CM1  C5A  negativ

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
 W84  plan-1  O1   0.020
 W84  plan-1  N2   0.020
 W84  plan-1  C3   0.020
 W84  plan-1  C31  0.020
 W84  plan-1  C4   0.020
 W84  plan-1  C5   0.020
 W84  plan-1  C1C  0.020
 W84  plan-1  H4   0.020
 W84  plan-2  O1B  0.020
 W84  plan-2  C1B  0.020
 W84  plan-2  C2B  0.020
 W84  plan-2  C3B  0.020
 W84  plan-2  C4B  0.020
 W84  plan-2  C5B  0.020
 W84  plan-2  C6B  0.020
 W84  plan-2  C2A  0.020
 W84  plan-2  H2B  0.020
 W84  plan-2  H3B  0.020
 W84  plan-2  H5B  0.020
 W84  plan-2  H6B  0.020

