# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 09:33:31 2022
#   Inital geometry file: a 128 line input string
#   Ligand name: 3-methyl-5-(7-{4-[(4R)-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
 W8R  W8R  3-methyl-5-(7-{4-[(4R)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy}heptyl)isoxazole  ligand  54  26  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_W8R
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
 W8R  O1    O  O     0  -0.350  -0.0839   1.0988    8.5285
 W8R  N2    N  N     0  -0.190  -0.6662   0.9750    9.7589
 W8R  C3    C  CR5   0   0.255  -0.5434  -0.2761   10.0982
 W8R  C31   C  CH3   0  -0.735  -1.0714  -0.7806   11.3932
 W8R  C4    C  CR15  0  -0.532   0.1310  -1.0082    9.0852
 W8R  C5    C  CR5   0   0.466   0.3910  -0.0859    8.1286
 W8R  C1C   C  CH2   0  -0.535   1.0381  -0.1616    6.7954
 W8R  C2C   C  CH2   0  -0.423   0.0509   0.0144    5.6379
 W8R  C3C   C  CH2   0  -0.420   0.7336  -0.0989    4.2810
 W8R  C4C   C  CH2   0  -0.414  -0.2393   0.0726    3.1219
 W8R  C5C   C  CH2   0  -0.426   0.4244  -0.0437    1.7551
 W8R  C6C   C  CH2   0  -0.456  -0.5651   0.1682    0.6157
 W8R  C7C   C  CH2   0  -0.175   0.0888   0.0219   -0.7416
 W8R  O1B   O  O2    0  -0.469  -0.9049   0.2646   -1.7302
 W8R  C1B   C  CR6   0   0.396  -0.5857   0.1734   -3.0277
 W8R  C2B   C  CR16  0  -0.337  -1.6175   0.4237   -3.9365
 W8R  C3B   C  CR16  0  -0.261  -1.3876   0.3436   -5.2947
 W8R  C4B   C  CR6   0  -0.034  -0.1217   0.0139   -5.7852
 W8R  C5B   C  CR16  0  -0.259   0.9022  -0.2267   -4.8731
 W8R  C6B   C  CR16  0  -0.368   0.6845  -0.1506   -3.5079
 W8R  C2A   C  CR5   0   0.490   0.1450  -0.0887   -7.2202
 W8R  N3A   N  N     0  -0.443   1.2660  -0.3481   -7.7504
 W8R  C4A   C  CR15  0  -0.169   1.0763  -0.3567   -9.1964
 W8R  CM1   C  CH3   0  -0.667   2.0008   0.6301   -9.8892
 W8R  C5A   C  CH2   0  -0.196  -0.4208  -0.0277   -9.3766
 W8R  O1A   O  O     0  -0.484  -0.9087   0.1022   -8.0342
 W8R  H311  H  HCH3  0   0.258  -1.8272  -1.5479   11.2256
 W8R  H312  H  HCH3  0   0.258  -0.2740  -1.2329   11.9825
 W8R  H313  H  HCH3  0   0.256  -1.5192   0.0219   11.9759
 W8R  H4    H  HCR5  0   0.272   0.3773  -2.0567    9.0778
 W8R  H1C1  H  HCH2  0   0.262   1.5286  -1.1336    6.7172
 W8R  H1C2  H  HCH2  0   0.262   1.8254   0.5949    6.7264
 W8R  H2C1  H  HCH2  0   0.229  -0.4427   0.9872    5.7162
 W8R  H2C2  H  HCH2  0   0.229  -0.7358  -0.7414    5.7181
 W8R  H3C1  H  HCH2  0   0.216   1.2297  -1.0724    4.2032
 W8R  H3C2  H  HCH2  0   0.217   1.5253   0.6542    4.2076
 W8R  H4C1  H  HCH2  0   0.213  -0.7305   1.0484    3.2025
 W8R  H4C2  H  HCH2  0   0.214  -1.0350  -0.6756    3.2019
 W8R  H5C1  H  HCH2  0   0.218   0.8933  -1.0290    1.6618
 W8R  H5C2  H  HCH2  0   0.218   1.2342   0.6896    1.6798
 W8R  H6C1  H  HCH2  0   0.230  -1.0083   1.1649    0.6985
 W8R  H6C2  H  HCH2  0   0.230  -1.3829  -0.5533    0.7005
 W8R  H7C1  H  HCH2  0   0.225   0.5025  -0.9862   -0.8586
 W8R  H7C2  H  HCH2  0   0.225   0.9137   0.7349   -0.8527
 W8R  H2B   H  HCR6  0   0.267  -2.6017   0.6803   -3.5657
 W8R  H3B   H  HCR6  0   0.260  -2.2079   0.5403   -5.9715
 W8R  H5B   H  HCR6  0   0.261   1.8888  -0.4836   -5.2354
 W8R  H6B   H  HCR6  0   0.284   1.5093  -0.3455   -2.8367
 W8R  H4A   H  HCR5  0   0.248   1.2979  -1.3603   -9.5725
 W8R  HM11  H  HCH3  0   0.237   3.0447   0.4024   -9.6743
 W8R  HM12  H  HCH3  0   0.233   1.8642   0.5867  -10.9705
 W8R  HM13  H  HCH3  0   0.225   1.7984   1.6518   -9.5635
 W8R  H5A1  H  HCH2  0   0.239  -0.5905   0.9136   -9.9043
 W8R  H5A2  H  HCH2  0   0.246  -0.9799  -0.8163   -9.8800

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
 W8R  O1   N2    aromatic  1.367  0.020  1.367
 W8R  O1   C5    aromatic  1.338  0.020  1.338
 W8R  N2   C3    aromatic  1.302  0.020  1.302
 W8R  C3   C31   single    1.487  0.020  1.487
 W8R  C3   C4    aromatic  1.420  0.020  1.420
 W8R  C31  H311  single    0.970  0.020  1.090
 W8R  C31  H312  single    0.970  0.020  1.090
 W8R  C31  H313  single    0.970  0.020  1.090
 W8R  C4   C5    aromatic  1.354  0.020  1.354
 W8R  C4   H4    single    0.930  0.020  1.080
 W8R  C5   C1C   single    1.484  0.020  1.484
 W8R  C1C  C2C   single    1.531  0.020  1.531
 W8R  C1C  H1C1  single    0.970  0.020  1.090
 W8R  C1C  H1C2  single    0.970  0.020  1.090
 W8R  C2C  C3C   single    1.523  0.020  1.523
 W8R  C2C  H2C1  single    0.970  0.020  1.090
 W8R  C2C  H2C2  single    0.970  0.020  1.090
 W8R  C3C  C4C   single    1.523  0.020  1.523
 W8R  C3C  H3C1  single    0.970  0.020  1.090
 W8R  C3C  H3C2  single    0.970  0.020  1.090
 W8R  C4C  C5C   single    1.524  0.020  1.524
 W8R  C4C  H4C1  single    0.970  0.020  1.090
 W8R  C4C  H4C2  single    0.970  0.020  1.090
 W8R  C5C  C6C   single    1.524  0.020  1.524
 W8R  C5C  H5C1  single    0.970  0.020  1.090
 W8R  C5C  H5C2  single    0.970  0.020  1.090
 W8R  C6C  C7C   single    1.514  0.020  1.514
 W8R  C6C  H6C1  single    0.970  0.020  1.090
 W8R  C6C  H6C2  single    0.970  0.020  1.090
 W8R  C7C  O1B   single    1.423  0.020  1.423
 W8R  C7C  H7C1  single    0.970  0.020  1.090
 W8R  C7C  H7C2  single    0.970  0.020  1.090
 W8R  O1B  C1B   single    1.339  0.020  1.339
 W8R  C1B  C2B   aromatic  1.398  0.020  1.398
 W8R  C1B  C6B   aromatic  1.396  0.020  1.396
 W8R  C2B  C3B   aromatic  1.380  0.020  1.380
 W8R  C2B  H2B   single    0.930  0.020  1.080
 W8R  C3B  C4B   aromatic  1.397  0.020  1.397
 W8R  C3B  H3B   single    0.930  0.020  1.080
 W8R  C4B  C5B   aromatic  1.392  0.020  1.392
 W8R  C4B  C2A   single    1.463  0.020  1.463
 W8R  C5B  C6B   aromatic  1.385  0.020  1.385
 W8R  C5B  H5B   single    0.930  0.020  1.080
 W8R  C6B  H6B   single    0.930  0.020  1.080
 W8R  C2A  N3A   double    1.267  0.020  1.267
 W8R  C2A  O1A   single    1.345  0.020  1.345
 W8R  N3A  C4A   single    1.458  0.020  1.458
 W8R  C4A  CM1   single    1.519  0.020  1.519
 W8R  C4A  C5A   single    1.543  0.020  1.543
 W8R  C4A  H4A   single    0.970  0.020  1.090
 W8R  CM1  HM11  single    0.970  0.020  1.090
 W8R  CM1  HM12  single    0.970  0.020  1.090
 W8R  CM1  HM13  single    0.970  0.020  1.090
 W8R  C5A  O1A   single    1.434  0.020  1.434
 W8R  C5A  H5A1  single    0.970  0.020  1.090
 W8R  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
 W8R  C5    O1   N2    109.89  3.000
 W8R  C3    N2   O1    106.34  3.000
 W8R  C4    C3   C31   127.96  3.000
 W8R  C4    C3   N2    110.75  3.000
 W8R  C31   C3   N2    121.30  3.000
 W8R  H313  C31  H312  108.52  3.000
 W8R  H313  C31  H311  108.43  3.000
 W8R  H312  C31  H311  107.35  3.000
 W8R  H313  C31  C3    111.24  3.000
 W8R  H312  C31  C3    110.61  3.000
 W8R  H311  C31  C3    110.56  3.000
 W8R  H4    C4   C5    127.90  3.000
 W8R  H4    C4   C3    127.98  3.000
 W8R  C5    C4   C3    104.12  3.000
 W8R  C1C   C5   C4    133.14  3.000
 W8R  C1C   C5   O1    117.95  3.000
 W8R  C4    C5   O1    108.90  3.000
 W8R  H1C2  C1C  H1C1  106.73  3.000
 W8R  H1C2  C1C  C2C   109.68  3.000
 W8R  H1C1  C1C  C2C   109.74  3.000
 W8R  H1C2  C1C  C5    109.59  3.000
 W8R  H1C1  C1C  C5    107.80  3.000
 W8R  C2C   C1C  C5    113.09  3.000
 W8R  H2C2  C2C  H2C1  106.54  3.000
 W8R  H2C2  C2C  C3C   109.65  3.000
 W8R  H2C1  C2C  C3C   109.41  3.000
 W8R  H2C2  C2C  C1C   109.19  3.000
 W8R  H2C1  C2C  C1C   109.82  3.000
 W8R  C3C   C2C  C1C   112.08  3.000
 W8R  H3C2  C3C  H3C1  106.20  3.000
 W8R  H3C2  C3C  C4C   109.47  3.000
 W8R  H3C1  C3C  C4C   109.60  3.000
 W8R  H3C2  C3C  C2C   109.42  3.000
 W8R  H3C1  C3C  C2C   109.41  3.000
 W8R  C4C   C3C  C2C   112.54  3.000
 W8R  H4C2  C4C  H4C1  106.10  3.000
 W8R  H4C2  C4C  C5C   109.26  3.000
 W8R  H4C1  C4C  C5C   109.22  3.000
 W8R  H4C2  C4C  C3C   109.37  3.000
 W8R  H4C1  C4C  C3C   109.31  3.000
 W8R  C5C   C4C  C3C   113.32  3.000
 W8R  H5C2  C5C  H5C1  106.26  3.000
 W8R  H5C2  C5C  C6C   109.61  3.000
 W8R  H5C1  C5C  C6C   109.84  3.000
 W8R  H5C2  C5C  C4C   109.43  3.000
 W8R  H5C1  C5C  C4C   109.36  3.000
 W8R  C6C   C5C  C4C   112.16  3.000
 W8R  H6C2  C6C  H6C1  106.99  3.000
 W8R  H6C2  C6C  C7C   109.19  3.000
 W8R  H6C1  C6C  C7C   109.33  3.000
 W8R  H6C2  C6C  C5C   109.62  3.000
 W8R  H6C1  C6C  C5C   109.46  3.000
 W8R  C7C   C6C  C5C   112.12  3.000
 W8R  H7C2  C7C  H7C1  107.67  3.000
 W8R  H7C2  C7C  O1B   110.14  3.000
 W8R  H7C1  C7C  O1B   110.27  3.000
 W8R  H7C2  C7C  C6C   110.68  3.000
 W8R  H7C1  C7C  C6C   110.35  3.000
 W8R  O1B   C7C  C6C   107.75  3.000
 W8R  C1B   O1B  C7C   119.68  3.000
 W8R  C6B   C1B  C2B   119.31  3.000
 W8R  C6B   C1B  O1B   124.46  3.000
 W8R  C2B   C1B  O1B   116.22  3.000
 W8R  H2B   C2B  C3B   120.16  3.000
 W8R  H2B   C2B  C1B   119.39  3.000
 W8R  C3B   C2B  C1B   120.44  3.000
 W8R  H3B   C3B  C4B   120.70  3.000
 W8R  H3B   C3B  C2B   118.62  3.000
 W8R  C4B   C3B  C2B   120.68  3.000
 W8R  C2A   C4B  C5B   119.76  3.000
 W8R  C2A   C4B  C3B   121.74  3.000
 W8R  C5B   C4B  C3B   118.50  3.000
 W8R  H5B   C5B  C6B   119.12  3.000
 W8R  H5B   C5B  C4B   119.49  3.000
 W8R  C6B   C5B  C4B   121.39  3.000
 W8R  H6B   C6B  C5B   118.84  3.000
 W8R  H6B   C6B  C1B   121.49  3.000
 W8R  C5B   C6B  C1B   119.67  3.000
 W8R  O1A   C2A  N3A   117.96  3.000
 W8R  O1A   C2A  C4B   116.15  3.000
 W8R  N3A   C2A  C4B   125.88  3.000
 W8R  C4A   N3A  C2A   107.52  3.000
 W8R  H4A   C4A  C5A   110.59  3.000
 W8R  H4A   C4A  CM1   108.40  3.000
 W8R  C5A   C4A  CM1   113.49  3.000
 W8R  H4A   C4A  N3A   108.65  3.000
 W8R  C5A   C4A  N3A   103.93  3.000
 W8R  CM1   C4A  N3A   111.66  3.000
 W8R  HM13  CM1  HM12  108.06  3.000
 W8R  HM13  CM1  HM11  108.33  3.000
 W8R  HM12  CM1  HM11  107.88  3.000
 W8R  HM13  CM1  C4A   111.04  3.000
 W8R  HM12  CM1  C4A   110.48  3.000
 W8R  HM11  CM1  C4A   110.93  3.000
 W8R  H5A2  C5A  H5A1  108.71  3.000
 W8R  H5A2  C5A  O1A   108.86  3.000
 W8R  H5A1  C5A  O1A   108.74  3.000
 W8R  H5A2  C5A  C4A   113.41  3.000
 W8R  H5A1  C5A  C4A   113.00  3.000
 W8R  O1A   C5A  C4A   103.89  3.000
 W8R  C5A   O1A  C2A   106.68  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
 W8R  CONST_01  C4    C3   N2   O1      0.00   0.0  0
 W8R  CONST_02  C3    C4   C5   O1      0.00   0.0  0
 W8R  CONST_03  C4    C5   O1   N2      0.00   0.0  0
 W8R  CONST_04  C5    C4   C3   N2      0.00   0.0  0
 W8R  CONST_05  C5    O1   N2   C3      0.00   0.0  0
 W8R  CONST_06  C4B   C3B  C2B  C1B     0.00   0.0  0
 W8R  CONST_07  C4B   C5B  C6B  C1B     0.00   0.0  0
 W8R  CONST_08  C5B   C6B  C1B  C2B     0.00   0.0  0
 W8R  CONST_09  C5B   C4B  C3B  C2B     0.00   0.0  0
 W8R  CONST_10  C6B   C1B  C2B  C3B     0.00   0.0  0
 W8R  CONST_11  C6B   C5B  C4B  C3B     0.00   0.0  0
 W8R  CONST_12  C2A   C4B  C3B  C2B   180.00   0.0  0
 W8R  CONST_13  C2A   C4B  C5B  C6B   180.00   0.0  0
 W8R  CONST_14  C31   C3   N2   O1    180.00   0.0  0
 W8R  CONST_15  C1C   C5   O1   N2    180.00   0.0  0
 W8R  CONST_16  C1C   C5   C4   C3    180.00   0.0  0
 W8R  CONST_17  C5    C4   C3   C31   180.00   0.0  0
 W8R  CONST_18  C3B   C2B  C1B  O1B   180.00   0.0  0
 W8R  CONST_19  C5B   C6B  C1B  O1B   180.00   0.0  0
 W8R  CONST_20  H4    C4   C5   O1    180.00   0.0  0
 W8R  CONST_21  H3B   C3B  C2B  C1B   180.00   0.0  0
 W8R  CONST_22  H5B   C5B  C6B  C1B   180.00   0.0  0
 W8R  CONST_23  H6B   C6B  C1B  C2B   180.00   0.0  0
 W8R  CONST_24  H2B   C2B  C3B  C4B   180.00   0.0  0
 W8R  Var_01    N3A   C2A  C4B  C3B   178.11  30.0  2
 W8R  Var_02    C4A   C5A  O1A  C2A     1.29  30.0  1
 W8R  Var_03    C2C   C1C  C5   O1    -69.21  30.0  2
 W8R  Var_04    C2B   C1B  O1B  C7C   179.88  30.0  2
 W8R  Var_05    H311  C31  C3   N2    119.05  30.0  2
 W8R  Var_06    C3C   C2C  C1C  C5   -178.70  30.0  3
 W8R  Var_07    H7C1  C7C  O1B  C1B   -58.36  30.0  1
 W8R  Var_08    C4C   C3C  C2C  C1C   179.92  30.0  3
 W8R  Var_09    C5C   C4C  C3C  C2C  -179.75  30.0  3
 W8R  Var_10    C6C   C5C  C4C  C3C  -178.50  30.0  3
 W8R  Var_11    C7C   C6C  C5C  C4C  -178.72  30.0  3
 W8R  Var_12    O1B   C7C  C6C  C5C  -178.78  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
 W8R  chir_01  C4A  N3A  CM1  C5A  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
 W8R  plan-1  O1   0.020
 W8R  plan-1  N2   0.020
 W8R  plan-1  C3   0.020
 W8R  plan-1  C31  0.020
 W8R  plan-1  C4   0.020
 W8R  plan-1  C5   0.020
 W8R  plan-1  C1C  0.020
 W8R  plan-1  H4   0.020
 W8R  plan-2  O1B  0.020
 W8R  plan-2  C1B  0.020
 W8R  plan-2  C2B  0.020
 W8R  plan-2  C3B  0.020
 W8R  plan-2  C4B  0.020
 W8R  plan-2  C5B  0.020
 W8R  plan-2  C6B  0.020
 W8R  plan-2  C2A  0.020
 W8R  plan-2  H2B  0.020
 W8R  plan-2  H3B  0.020
 W8R  plan-2  H5B  0.020
 W8R  plan-2  H6B  0.020

