# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 19 07:31:17 2020
#   Inital geometry file: a 146 line input string
#   Ligand name: (2S)-[4-(1-methylethyl)phenyl][(2-methyl-3-oxo-5,7-dipropyl-2,3-dihydro-1,2-benzisoxazol-6-yl)oxy]ethanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCc1cc2C(=O)N(C)Oc2c(CCC)c1O[C@H](C([O-])=O)c3ccc(cc3)C(C)C
#
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
 C01  C01  (2S)-[4-(1-methylethyl)phenyl][(2-methyl-3-oxo-5,7-dipropyl-2,3-dihydro-1,2-benzisoxazol-6-yl)oxy]ethanoate  ligand  61  31  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_C01
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
 C01  C1    C  CR6    0   0.025  -2.2983   1.5984  -0.0411
 C01  C2    C  CR6    0   0.306  -1.2151   0.6848   0.0238
 C01  C3    C  CR6    0  -0.057  -1.3891  -0.7041  -0.0056
 C01  C4    C  CR56   0   0.450  -2.7131  -1.1141  -0.0812
 C01  C5    C  CR56   0  -0.258  -3.7924  -0.2605  -0.1303
 C01  C6    C  CR16   0  -0.384  -3.5906   1.1131  -0.1229
 C01  O8    O  O      0  -0.371  -3.1116  -2.4076  -0.1291
 C01  N9    N  NR5    0  -0.227  -4.4896  -2.3646  -0.1752
 C01  C10   C  CR5    0   0.575  -4.9815  -1.0954  -0.2172
 C01  C11   C  CH3    0  -0.515  -5.1407  -3.6206  -0.3923
 C01  O15   O  OC     0  -0.487  -6.1649  -0.8018  -0.3016
 C01  C16   C  CH2    0  -0.498  -0.2697  -1.7034  -0.0787
 C01  C17   C  CH2    0  -0.413   0.2320  -1.9093  -1.5102
 C01  C20   C  CH3    0  -0.674   1.4115  -2.8686  -1.5584
 C01  C26   C  CH2    0  -0.492  -2.0474   3.0798  -0.0742
 C01  C27   C  CH2    0  -0.415  -1.6136   3.5807  -1.4526
 C01  C30   C  CH3    0  -0.670  -1.3260   5.0751  -1.4455
 C01  O36   O  O2     0  -0.492   0.0277   1.2185   0.0537
 C01  C37   C  CH1    0  -0.139   0.8364   1.0326   1.2123
 C01  C38   C  CR6    0   0.033   2.1643   0.4401   0.8133
 C01  C39   C  C      0   0.415   1.1165   2.3722   1.9512
 C01  C40   C  CR16   0  -0.261   2.9266  -0.2597   1.7432
 C01  C41   C  CR16   0  -0.319   4.1530  -0.8034   1.3896
 C01  C42   C  CR6    0   0.158   4.6636  -0.6638   0.1018
 C01  C43   C  CR16   0  -0.298   3.9012   0.0502  -0.8193
 C01  C44   C  CR16   0  -0.271   2.6752   0.5986  -0.4713
 C01  C49   C  CH1    0  -0.324   5.9729  -1.3110  -0.2845
 C01  C50   C  CH3    0  -0.637   5.7263  -2.5475  -1.1516
 C01  C54   C  CH3    0  -0.651   6.9216  -0.3423  -0.9879
 C01  O60   O  O      0  -0.569   1.0399   3.4227   1.2993
 C01  O61   O  OC    -1  -0.598   1.4436   2.2279   3.1437
 C01  H6    H  HCR6   0   0.258  -4.4296   1.7962  -0.1715
 C01  H111  H  HCH3   0   0.260  -4.8592  -4.0565  -1.3514
 C01  H112  H  HCH3   0   0.264  -4.9126  -4.3209   0.4100
 C01  H113  H  HCH3   0   0.269  -6.2105  -3.4305  -0.3931
 C01  H161  H  HCH2   0   0.265   0.5714  -1.4023   0.5429
 C01  H162  H  HCH2   0   0.245  -0.6040  -2.6616   0.3261
 C01  H171  H  HCH2   0   0.224  -0.5864  -2.2834  -2.1316
 C01  H172  H  HCH2   0   0.227   0.5275  -0.9454  -1.9313
 C01  H201  H  HCH3   0   0.227   1.7479  -3.0353  -2.5822
 C01  H202  H  HCH3   0   0.235   2.2569  -2.4675  -0.9960
 C01  H203  H  HCH3   0   0.216   1.1527  -3.8396  -1.1319
 C01  H261  H  HCH2   0   0.259  -1.2802   3.3544   0.6488
 C01  H262  H  HCH2   0   0.225  -2.9658   3.5967   0.2173
 C01  H271  H  HCH2   0   0.211  -2.3938   3.3547  -2.1856
 C01  H272  H  HCH2   0   0.226  -0.7207   3.0374  -1.7677
 C01  H301  H  HCH3   0   0.221  -0.5272   5.3106  -0.7402
 C01  H302  H  HCH3   0   0.226  -1.0185   5.4294  -2.4299
 C01  H303  H  HCH3   0   0.214  -2.2075   5.6474  -1.1491
 C01  H37   H  HCH1   0   0.240   0.3310   0.3581   1.9119
 C01  H40   H  HCR6   0   0.239   2.5544  -0.3950   2.7513
 C01  H41   H  HCR6   0   0.240   4.7201  -1.3571   2.1296
 C01  H43   H  HCR6   0   0.236   4.2583   0.1825  -1.8344
 C01  H44   H  HCR6   0   0.245   2.1087   1.1379  -1.2187
 C01  H49   H  HCH1   0   0.235   6.4588  -1.6429   0.6388
 C01  H501  H  HCH3   0   0.229   5.0866  -3.2701  -0.6435
 C01  H502  H  HCH3   0   0.217   5.2402  -2.2748  -2.0905
 C01  H503  H  HCH3   0   0.226   6.6679  -3.0430  -1.3965
 C01  H541  H  HCH3   0   0.231   7.1046   0.5505  -0.3890
 C01  H542  H  HCH3   0   0.230   7.8825  -0.8228  -1.1781
 C01  H543  H  HCH3   0   0.219   6.5238  -0.0222  -1.9528

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
 C01  C1   C2    aromatic  1.419  0.020  1.419
 C01  C1   C6    aromatic  1.383  0.020  1.383
 C01  C1   C26   single    1.503  0.020  1.503
 C01  C2   C3    aromatic  1.400  0.020  1.400
 C01  C2   O36   single    1.353  0.020  1.353
 C01  C3   C4    aromatic  1.388  0.020  1.388
 C01  C3   C16   single    1.502  0.020  1.502
 C01  C4   C5    aromatic  1.377  0.020  1.377
 C01  C4   O8    aromatic  1.354  0.020  1.354
 C01  C5   C6    aromatic  1.388  0.020  1.388
 C01  C5   C10   aromatic  1.456  0.020  1.456
 C01  C6   H6    single    0.930  0.020  1.080
 C01  O8   N9    aromatic  1.379  0.020  1.379
 C01  N9   C10   aromatic  1.362  0.020  1.362
 C01  N9   C11   single    1.431  0.020  1.431
 C01  C10  O15   double    1.222  0.020  1.222
 C01  C11  H111  single    0.970  0.020  1.090
 C01  C11  H112  single    0.970  0.020  1.090
 C01  C11  H113  single    0.970  0.020  1.090
 C01  C16  C17   single    1.531  0.020  1.531
 C01  C16  H161  single    0.970  0.020  1.090
 C01  C16  H162  single    0.970  0.020  1.090
 C01  C17  C20   single    1.521  0.020  1.521
 C01  C17  H171  single    0.970  0.020  1.090
 C01  C17  H172  single    0.970  0.020  1.090
 C01  C20  H201  single    0.970  0.020  1.090
 C01  C20  H202  single    0.970  0.020  1.090
 C01  C20  H203  single    0.970  0.020  1.090
 C01  C26  C27   single    1.529  0.020  1.529
 C01  C26  H261  single    0.970  0.020  1.090
 C01  C26  H262  single    0.970  0.020  1.090
 C01  C27  C30   single    1.522  0.020  1.522
 C01  C27  H271  single    0.970  0.020  1.090
 C01  C27  H272  single    0.970  0.020  1.090
 C01  C30  H301  single    0.970  0.020  1.090
 C01  C30  H302  single    0.970  0.020  1.090
 C01  C30  H303  single    0.970  0.020  1.090
 C01  O36  C37   single    1.425  0.020  1.425
 C01  C37  C38   single    1.508  0.020  1.508
 C01  C37  C39   single    1.555  0.020  1.555
 C01  C37  H37   single    0.970  0.020  1.090
 C01  C38  C40   aromatic  1.391  0.020  1.391
 C01  C38  C44   aromatic  1.392  0.020  1.392
 C01  C39  O60   deloc     1.239  0.020  1.239
 C01  C39  O61   deloc     1.245  0.020  1.245
 C01  C40  C41   aromatic  1.387  0.020  1.387
 C01  C40  H40   single    0.930  0.020  1.080
 C01  C41  C42   aromatic  1.392  0.020  1.392
 C01  C41  H41   single    0.930  0.020  1.080
 C01  C42  C43   aromatic  1.393  0.020  1.393
 C01  C42  C49   single    1.511  0.020  1.511
 C01  C43  C44   aromatic  1.387  0.020  1.387
 C01  C43  H43   single    0.930  0.020  1.080
 C01  C44  H44   single    0.930  0.020  1.080
 C01  C49  C50   single    1.530  0.020  1.530
 C01  C49  C54   single    1.527  0.020  1.527
 C01  C49  H49   single    0.970  0.020  1.090
 C01  C50  H501  single    0.970  0.020  1.090
 C01  C50  H502  single    0.970  0.020  1.090
 C01  C50  H503  single    0.970  0.020  1.090
 C01  C54  H541  single    0.970  0.020  1.090
 C01  C54  H542  single    0.970  0.020  1.090
 C01  C54  H543  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
 C01  C26   C1   C6    120.04  3.000
 C01  C26   C1   C2    120.55  3.000
 C01  C6    C1   C2    119.36  3.000
 C01  O36   C2   C3    120.40  3.000
 C01  O36   C2   C1    116.64  3.000
 C01  C3    C2   C1    122.89  3.000
 C01  C16   C3   C4    120.77  3.000
 C01  C16   C3   C2    124.63  3.000
 C01  C4    C3   C2    114.38  3.000
 C01  O8    C4   C5    111.11  3.000
 C01  O8    C4   C3    124.38  3.000
 C01  C5    C4   C3    124.50  3.000
 C01  C10   C5   C6    133.36  3.000
 C01  C10   C5   C4    106.67  3.000
 C01  C6    C5   C4    119.95  3.000
 C01  H6    C6   C5    120.74  3.000
 C01  H6    C6   C1    120.35  3.000
 C01  C5    C6   C1    118.91  3.000
 C01  N9    O8   C4    105.39  3.000
 C01  C11   N9   C10   130.45  3.000
 C01  C11   N9   O8    115.61  3.000
 C01  C10   N9   O8    113.01  3.000
 C01  O15   C10  N9    125.15  3.000
 C01  O15   C10  C5    131.09  3.000
 C01  N9    C10  C5    103.75  3.000
 C01  H113  C11  H112  108.62  3.000
 C01  H113  C11  H111  108.87  3.000
 C01  H112  C11  H111  109.67  3.000
 C01  H113  C11  N9    107.13  3.000
 C01  H112  C11  N9    110.93  3.000
 C01  H111  C11  N9    111.52  3.000
 C01  H162  C16  H161  105.52  3.000
 C01  H162  C16  C17   109.19  3.000
 C01  H161  C16  C17   108.54  3.000
 C01  H162  C16  C3    109.72  3.000
 C01  H161  C16  C3    111.35  3.000
 C01  C17   C16  C3    112.28  3.000
 C01  H172  C17  H171  106.57  3.000
 C01  H172  C17  C20   109.54  3.000
 C01  H171  C17  C20   110.28  3.000
 C01  H172  C17  C16   109.29  3.000
 C01  H171  C17  C16   109.40  3.000
 C01  C20   C17  C16   111.63  3.000
 C01  H203  C20  H202  108.01  3.000
 C01  H203  C20  H201  107.70  3.000
 C01  H202  C20  H201  107.51  3.000
 C01  H203  C20  C17   111.39  3.000
 C01  H202  C20  C17   110.64  3.000
 C01  H201  C20  C17   111.43  3.000
 C01  H262  C26  H261  107.18  3.000
 C01  H262  C26  C27   108.89  3.000
 C01  H261  C26  C27   108.41  3.000
 C01  H262  C26  C1    108.66  3.000
 C01  H261  C26  C1    110.58  3.000
 C01  C27   C26  C1    112.96  3.000
 C01  H272  C27  H271  106.68  3.000
 C01  H272  C27  C30   109.60  3.000
 C01  H271  C27  C30   109.92  3.000
 C01  H272  C27  C26   109.22  3.000
 C01  H271  C27  C26   109.51  3.000
 C01  C30   C27  C26   111.78  3.000
 C01  H303  C30  H302  107.60  3.000
 C01  H303  C30  H301  107.60  3.000
 C01  H302  C30  H301  107.87  3.000
 C01  H303  C30  C27   111.31  3.000
 C01  H302  C30  C27   111.60  3.000
 C01  H301  C30  C27   110.69  3.000
 C01  C37   O36  C2    119.20  3.000
 C01  H37   C37  C39   108.06  3.000
 C01  H37   C37  C38   109.47  3.000
 C01  C39   C37  C38   107.79  3.000
 C01  H37   C37  O36   109.74  3.000
 C01  C39   C37  O36   112.09  3.000
 C01  C38   C37  O36   109.62  3.000
 C01  C44   C38  C40   118.24  3.000
 C01  C44   C38  C37   121.53  3.000
 C01  C40   C38  C37   120.22  3.000
 C01  O61   C39  O60   128.22  3.000
 C01  O61   C39  C37   113.74  3.000
 C01  O60   C39  C37   117.99  3.000
 C01  H40   C40  C41   119.48  3.000
 C01  H40   C40  C38   119.78  3.000
 C01  C41   C40  C38   120.74  3.000
 C01  H41   C41  C42   119.38  3.000
 C01  H41   C41  C40   119.24  3.000
 C01  C42   C41  C40   121.38  3.000
 C01  C49   C42  C43   121.67  3.000
 C01  C49   C42  C41   120.76  3.000
 C01  C43   C42  C41   117.54  3.000
 C01  H43   C43  C44   118.54  3.000
 C01  H43   C43  C42   120.10  3.000
 C01  C44   C43  C42   121.37  3.000
 C01  H44   C44  C43   119.11  3.000
 C01  H44   C44  C38   120.15  3.000
 C01  C43   C44  C38   120.73  3.000
 C01  H49   C49  C54   107.76  3.000
 C01  H49   C49  C50   107.72  3.000
 C01  C54   C49  C50   110.58  3.000
 C01  H49   C49  C42   107.39  3.000
 C01  C54   C49  C42   112.60  3.000
 C01  C50   C49  C42   110.58  3.000
 C01  H503  C50  H502  107.72  3.000
 C01  H503  C50  H501  108.04  3.000
 C01  H502  C50  H501  107.75  3.000
 C01  H503  C50  C49   110.79  3.000
 C01  H502  C50  C49   110.93  3.000
 C01  H501  C50  C49   111.46  3.000
 C01  H543  C54  H542  107.22  3.000
 C01  H543  C54  H541  107.85  3.000
 C01  H542  C54  H541  107.96  3.000
 C01  H543  C54  C49   111.51  3.000
 C01  H542  C54  C49   110.37  3.000
 C01  H541  C54  C49   111.75  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
 C01  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 C01  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 C01  CONST_03  C10   C5   C6   C1    180.00   0.0  0
 C01  CONST_04  C5    C6   C1   C2      0.00   0.0  0
 C01  CONST_05  C5    C4   C3   C2      0.00   0.0  0
 C01  CONST_06  O8    C4   C3   C2    180.00   0.0  0
 C01  CONST_07  C6    C1   C2   C3      0.00   0.0  0
 C01  CONST_08  C6    C5   C4   C3      0.00   0.0  0
 C01  CONST_09  C10   C5   C4   C3    180.00   0.0  0
 C01  CONST_10  N9    O8   C4   C3    180.00   0.0  0
 C01  CONST_11  N9    C10  C5   C4      0.00   0.0  0
 C01  CONST_12  C10   N9   O8   C4      0.00   0.0  0
 C01  CONST_13  N9    O8   C4   C5      0.00   0.0  0
 C01  CONST_14  O8    N9   C10  C5      0.00   0.0  0
 C01  CONST_15  O8    C4   C5   C6    180.00   0.0  0
 C01  CONST_16  N9    C10  C5   C6    180.00   0.0  0
 C01  CONST_17  C10   C5   C4   O8      0.00   0.0  0
 C01  CONST_18  C42   C41  C40  C38     0.00   0.0  0
 C01  CONST_19  C42   C43  C44  C38     0.00   0.0  0
 C01  CONST_20  C43   C44  C38  C40     0.00   0.0  0
 C01  CONST_21  C43   C42  C41  C40     0.00   0.0  0
 C01  CONST_22  C44   C38  C40  C41     0.00   0.0  0
 C01  CONST_23  C44   C43  C42  C41     0.00   0.0  0
 C01  CONST_24  C16   C3   C2   C1    180.00   0.0  0
 C01  CONST_25  C26   C1   C2   C3    180.00   0.0  0
 C01  CONST_26  O36   C2   C3   C4    180.00   0.0  0
 C01  CONST_27  O15   C10  C5   C4    180.00   0.0  0
 C01  CONST_28  C11   N9   O8   C4    180.00   0.0  0
 C01  CONST_29  C16   C3   C4   C5    180.00   0.0  0
 C01  CONST_30  C26   C1   C6   C5    180.00   0.0  0
 C01  CONST_31  C11   N9   C10  C5    180.00   0.0  0
 C01  CONST_32  O36   C2   C1   C6    180.00   0.0  0
 C01  CONST_33  O15   C10  C5   C6      0.00   0.0  0
 C01  CONST_34  C16   C3   C4   O8      0.00   0.0  0
 C01  CONST_35  O15   C10  N9   O8    180.00   0.0  0
 C01  CONST_36  C41   C40  C38  C37   180.00   0.0  0
 C01  CONST_37  C43   C44  C38  C37   180.00   0.0  0
 C01  CONST_38  C49   C42  C41  C40   180.00   0.0  0
 C01  CONST_39  C49   C42  C43  C44   180.00   0.0  0
 C01  CONST_40  H6    C6   C1   C2    180.00   0.0  0
 C01  CONST_41  H41   C41  C40  C38   180.00   0.0  0
 C01  CONST_42  H43   C43  C44  C38   180.00   0.0  0
 C01  CONST_43  H44   C44  C38  C40   180.00   0.0  0
 C01  CONST_44  H40   C40  C41  C42   180.00   0.0  0
 C01  CONST_45  O15   C10  N9   C11     0.00   0.0  0
 C01  Var_01    C27   C26  C1   C2     78.16  30.0  2
 C01  Var_02    C17   C16  C3   C2    -82.22  30.0  2
 C01  Var_03    C50   C49  C42  C41   104.71  30.0  2
 C01  Var_04    H111  C11  N9   O8    -61.56  30.0  2
 C01  Var_05    C30   C27  C26  C1   -178.26  30.0  3
 C01  Var_06    C20   C17  C16  C3    177.06  30.0  3
 C01  Var_07    H501  C50  C49  C42   -57.18  30.0  3
 C01  Var_08    H541  C54  C49  C42    55.30  30.0  3
 C01  Var_09    H201  C20  C17  C16   178.37  30.0  3
 C01  Var_10    H301  C30  C27  C26    59.94  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
 C01  chir_01  C37  O36  C38  C39  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
 C01  plan-1  C37  0.020
 C01  plan-1  C38  0.020
 C01  plan-1  C40  0.020
 C01  plan-1  C41  0.020
 C01  plan-1  C42  0.020
 C01  plan-1  C43  0.020
 C01  plan-1  C44  0.020
 C01  plan-1  C49  0.020
 C01  plan-1  H40  0.020
 C01  plan-1  H41  0.020
 C01  plan-1  H43  0.020
 C01  plan-1  H44  0.020
 C01  plan-2  C1   0.020
 C01  plan-2  C2   0.020
 C01  plan-2  C3   0.020
 C01  plan-2  C4   0.020
 C01  plan-2  C5   0.020
 C01  plan-2  C6   0.020
 C01  plan-2  O8   0.020
 C01  plan-2  N9   0.020
 C01  plan-2  C10  0.020
 C01  plan-2  C11  0.020
 C01  plan-2  O15  0.020
 C01  plan-2  C16  0.020
 C01  plan-2  C26  0.020
 C01  plan-2  O36  0.020
 C01  plan-2  H6   0.020
 C01  plan-3  C37  0.020
 C01  plan-3  C39  0.020
 C01  plan-3  O60  0.020
 C01  plan-3  O61  0.020

