# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 01:07:51 2020
#   Inital geometry file: a 149 line input string
#   Ligand name: 3-[(E)-2-(2-chloro-4-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)ethenyl]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)c1onc(c1COc2ccc(/C=C/c3cccc(c3)C(O)=O)c(Cl)c2)c4c(Cl)cccc4Cl
#
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
 064  064  '3-[(E)-2-(2-chloro-4-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)ethenyl]benzoic acid'  ligand  57  36  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_064
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
 064  C1    C   CR5    0   0.229   4.3963   0.1050   0.4336
 064  N4    N   N      0  -0.140   5.6930   0.0592   0.4338
 064  C5    C   CR5    0   0.486   4.9244  -1.5156   1.7921
 064  C7    C   CR6    0  -0.108   3.3425   0.8113  -1.7194
 064  C8    C   CR6    0  -0.121   3.1387   2.2408   0.1729
 064  C10   C   CH1    0  -0.375   5.0918  -2.6512   2.7408
 064  C16   C   CH3    0  -0.652   5.8121  -3.8273   2.0785
 064  C17   C   CH3    0  -0.650   5.7951  -2.2049   4.0245
 064  C18   C   CR6    0   0.382   0.5258  -1.2258   0.0255
 064  C19   C   CR16   0  -0.277   2.1122   2.8508  -1.8929
 064  C20   C   CR16   0  -0.279   0.1241  -1.2166  -1.3083
 064  C21   C   CR16   0  -0.347  -0.4233  -1.0410   1.0274
 064  C22   C   CR6    0  -0.107  -1.2067  -1.0220  -1.6197
 064  C23   C   CR16   0  -0.330  -1.7493  -0.8472   0.6809
 064  C24   C   CR6    0   0.200  -2.1907  -0.8179  -0.6440
 064  C26   C   C1     0  -0.303  -3.5960  -0.6060  -0.9836
 064  C27   C   C1     0  -0.286  -4.4659   0.0658  -0.2178
 064  C28   C   CR6    0   0.181  -5.8857   0.2757  -0.4971
 064  C29   C   CR16   0  -0.370  -6.6039   1.1489   0.3226
 064  C30   C   CR16   0  -0.340  -6.5629  -0.3551  -1.5466
 064  C32   C   CR16   0  -0.222  -7.9065  -0.1015  -1.7621
 064  C2    C   CR5    0  -0.180   3.8376  -0.8794   1.2894
 064  C3    C   CR6    0   0.215   3.6416   1.0679  -0.3837
 064  O9    O   O      0  -0.348   6.0253  -0.9494   1.2861
 064  O11   O   O2     0  -0.464   1.8351  -1.4347   0.2432
 064  C12   C   CR16   0  -0.184   2.5865   1.6878  -2.4787
 064  C14   C   CR16   0  -0.187   2.3819   3.1363  -0.5641
 064  CL25  CL  CL     0  -0.127  -1.6344  -0.9948  -3.3019
 064  C31   C   CR6    0  -0.080  -7.9534   1.4138   0.1159
 064  C33   C   CR16   0  -0.308  -8.6005   0.7784  -0.9393
 064  C34   C   C      0   0.400  -8.7025   2.3795   1.0274
 064  O35   O   O      0  -0.592  -8.0483   2.8940   1.9546
 064  O36   O   OC    -1  -0.593  -9.9048   2.5724   0.7656
 064  H6    H   HCH2   0   0.258   2.2140  -1.8975   2.2392
 064  H6A   H   HCH2   0   0.246   1.9268  -0.1895   1.8998
 064  H10   H   HCH1   0   0.269   4.0821  -2.9766   3.0046
 064  H16   H   HCH3   0   0.232   6.8365  -3.5697   1.8082
 064  H16A  H   HCH3   0   0.243   5.8519  -4.6701   2.7684
 064  H16B  H   HCH3   0   0.242   5.2932  -4.1550   1.1778
 064  H17   H   HCH3   0   0.241   5.2732  -1.3722   4.4960
 064  H17A  H   HCH3   0   0.243   5.8201  -3.0301   4.7358
 064  H17B  H   HCH3   0   0.232   6.8240  -1.8989   3.8329
 064  H19   H   HCR6   0   0.285   1.5202   3.5411  -2.4779
 064  H20   H   HCR6   0   0.274   0.8604  -1.3493  -2.0901
 064  H21   H   HCR6   0   0.290  -0.1552  -1.0717   2.0748
 064  H23   H   HCR6   0   0.266  -2.4746  -0.7402   1.4768
 064  H26   H   H      0   0.253  -3.9299  -1.0209  -1.9280
 064  H27   H   H      0   0.248  -4.1116   0.5345   0.6956
 064  H29   H   HCR6   0   0.240  -6.0956   1.6389   1.1443
 064  H30   H   HCR6   0   0.250  -6.0455  -1.0514  -2.1949
 064  H32   H   HCR6   0   0.252  -8.4200  -0.5964  -2.5767
 064  H12   H   HCR6   0   0.290   2.3675   1.4641  -3.5132
 064  H14   H   HCR6   0   0.291   2.0073   4.0412  -0.1071
 064  H33   H   HCR6   0   0.246  -9.6505   0.9694  -1.1165
 064  C6    C   CH2    0  -0.312   2.3894  -1.1021   1.5086
 064  CL13  CL  CL     0  -0.101   3.9067  -0.6501  -2.4446
 064  CL15  CL  CL     0  -0.102   3.4590   2.5810   1.8375

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
 064  C3    C1    single    1.471  0.020  1.471
 064  C1    C2    aromatic  1.419  0.020  1.419
 064  C1    N4    aromatic  1.297  0.020  1.297
 064  N4    O9    aromatic  1.362  0.020  1.362
 064  C2    C5    aromatic  1.356  0.020  1.356
 064  C5    O9    aromatic  1.337  0.020  1.337
 064  C5    C10   single    1.489  0.020  1.489
 064  C6    O11   single    1.421  0.020  1.421
 064  C6    C2    single    1.482  0.020  1.482
 064  C6    H6    single    0.970  0.020  1.090
 064  C6    H6A   single    0.970  0.020  1.090
 064  C12   C7    aromatic  1.384  0.020  1.384
 064  CL13  C7    single    1.726  0.020  1.726
 064  C7    C3    aromatic  1.393  0.020  1.393
 064  C14   C8    aromatic  1.385  0.020  1.385
 064  C3    C8    aromatic  1.392  0.020  1.392
 064  C8    CL15  single    1.729  0.020  1.729
 064  C10   C17   single    1.530  0.020  1.530
 064  C10   C16   single    1.530  0.020  1.530
 064  C10   H10   single    0.970  0.020  1.090
 064  C16   H16   single    0.970  0.020  1.090
 064  C16   H16A  single    0.970  0.020  1.090
 064  C16   H16B  single    0.970  0.020  1.090
 064  C17   H17   single    0.970  0.020  1.090
 064  C17   H17A  single    0.970  0.020  1.090
 064  C17   H17B  single    0.970  0.020  1.090
 064  C21   C18   aromatic  1.392  0.020  1.392
 064  C18   C20   aromatic  1.393  0.020  1.393
 064  C18   O11   single    1.344  0.020  1.344
 064  C12   C19   aromatic  1.386  0.020  1.386
 064  C19   C14   aromatic  1.386  0.020  1.386
 064  C19   H19   single    0.930  0.020  1.080
 064  C22   C20   aromatic  1.380  0.020  1.380
 064  C20   H20   single    0.930  0.020  1.080
 064  C23   C21   aromatic  1.384  0.020  1.384
 064  C21   H21   single    0.930  0.020  1.080
 064  C24   C22   aromatic  1.401  0.020  1.401
 064  C22   CL25  single    1.736  0.020  1.736
 064  C23   C24   aromatic  1.397  0.020  1.397
 064  C23   H23   single    0.930  0.020  1.080
 064  C26   C24   single    1.461  0.020  1.461
 064  C27   C26   double    1.340  0.020  1.340
 064  C26   H26   single    0.930  0.020  1.080
 064  C28   C27   single    1.462  0.020  1.462
 064  C27   H27   single    0.930  0.020  1.080
 064  C30   C28   aromatic  1.399  0.020  1.399
 064  C28   C29   aromatic  1.396  0.020  1.396
 064  C31   C29   aromatic  1.391  0.020  1.391
 064  C29   H29   single    0.930  0.020  1.080
 064  C32   C30   aromatic  1.384  0.020  1.384
 064  C30   H30   single    0.930  0.020  1.080
 064  C32   C33   aromatic  1.390  0.020  1.390
 064  C32   H32   single    0.930  0.020  1.080
 064  C12   H12   single    0.930  0.020  1.080
 064  C14   H14   single    0.930  0.020  1.080
 064  C33   C31   aromatic  1.391  0.020  1.391
 064  C31   C34   single    1.525  0.020  1.525
 064  C33   H33   single    0.930  0.020  1.080
 064  O35   C34   deloc     1.246  0.020  1.246
 064  C34   O36   deloc     1.245  0.020  1.245

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
 064  C3    C1   C2    125.95  3.000
 064  C2    C1   N4    111.65  3.000
 064  C3    C1   N4    122.40  3.000
 064  O9    N4   C1    105.67  3.000
 064  O9    C5   C2    108.71  3.000
 064  O9    C5   C10   118.12  3.000
 064  C2    C5   C10   133.16  3.000
 064  CL13  C7   C12   118.95  3.000
 064  CL13  C7   C3    119.26  3.000
 064  C12   C7   C3    121.78  3.000
 064  CL15  C8   C14   119.11  3.000
 064  CL15  C8   C3    118.93  3.000
 064  C14   C8   C3    121.96  3.000
 064  H10   C10  C17   107.99  3.000
 064  H10   C10  C16   108.09  3.000
 064  C17   C10  C16   111.77  3.000
 064  H10   C10  C5    106.08  3.000
 064  C16   C10  C5    111.30  3.000
 064  C17   C10  C5    111.33  3.000
 064  H16B  C16  H16A  107.94  3.000
 064  H16B  C16  H16   108.27  3.000
 064  H16A  C16  H16   107.77  3.000
 064  H16B  C16  C10   111.39  3.000
 064  H16A  C16  C10   109.74  3.000
 064  H16   C16  C10   111.60  3.000
 064  H17B  C17  H17A  107.79  3.000
 064  H17B  C17  H17   108.26  3.000
 064  H17A  C17  H17   107.88  3.000
 064  H17B  C17  C10   111.60  3.000
 064  H17A  C17  C10   109.71  3.000
 064  H17   C17  C10   111.45  3.000
 064  O11   C18  C21   124.64  3.000
 064  O11   C18  C20   115.92  3.000
 064  C21   C18  C20   119.44  3.000
 064  H19   C19  C14   119.60  3.000
 064  H19   C19  C12   119.63  3.000
 064  C14   C19  C12   120.78  3.000
 064  H20   C20  C22   120.68  3.000
 064  H20   C20  C18   119.65  3.000
 064  C22   C20  C18   119.66  3.000
 064  H21   C21  C23   118.94  3.000
 064  H21   C21  C18   121.60  3.000
 064  C23   C21  C18   119.44  3.000
 064  CL25  C22  C24   119.98  3.000
 064  CL25  C22  C20   117.28  3.000
 064  C24   C22  C20   122.73  3.000
 064  H23   C23  C24   118.93  3.000
 064  H23   C23  C21   118.15  3.000
 064  C24   C23  C21   122.90  3.000
 064  C26   C24  C23   121.83  3.000
 064  C26   C24  C22   122.33  3.000
 064  C23   C24  C22   115.83  3.000
 064  H26   C26  C27   119.33  3.000
 064  H26   C26  C24   116.31  3.000
 064  C27   C26  C24   124.36  3.000
 064  H27   C27  C28   114.55  3.000
 064  H27   C27  C26   119.04  3.000
 064  C28   C27  C26   126.40  3.000
 064  C30   C28  C29   118.25  3.000
 064  C29   C28  C27   118.49  3.000
 064  C30   C28  C27   123.26  3.000
 064  H29   C29  C31   118.81  3.000
 064  H29   C29  C28   119.12  3.000
 064  C31   C29  C28   122.07  3.000
 064  H30   C30  C32   119.22  3.000
 064  H30   C30  C28   120.51  3.000
 064  C32   C30  C28   120.26  3.000
 064  H32   C32  C33   119.86  3.000
 064  H32   C32  C30   119.59  3.000
 064  C33   C32  C30   120.55  3.000
 064  C6    C2   C5    131.15  3.000
 064  C6    C2   C1    125.34  3.000
 064  C5    C2   C1    103.50  3.000
 064  C8    C3   C7    117.46  3.000
 064  C8    C3   C1    120.96  3.000
 064  C7    C3   C1    121.49  3.000
 064  C5    O9   N4    110.46  3.000
 064  C18   O11  C6    119.21  3.000
 064  H12   C12  C19   120.60  3.000
 064  H12   C12  C7    120.30  3.000
 064  C19   C12  C7    119.10  3.000
 064  H14   C14  C19   120.70  3.000
 064  H14   C14  C8    120.38  3.000
 064  C19   C14  C8    118.92  3.000
 064  C34   C31  C33   120.94  3.000
 064  C34   C31  C29   120.57  3.000
 064  C33   C31  C29   118.49  3.000
 064  H33   C33  C31   119.66  3.000
 064  H33   C33  C32   119.96  3.000
 064  C31   C33  C32   120.38  3.000
 064  O36   C34  O35   126.82  3.000
 064  O36   C34  C31   116.54  3.000
 064  O35   C34  C31   116.64  3.000
 064  H6A   C6   H6    107.43  3.000
 064  H6A   C6   O11   110.38  3.000
 064  H6    C6   O11   111.21  3.000
 064  H6A   C6   C2    109.91  3.000
 064  H6    C6   C2    111.39  3.000
 064  O11   C6   C2    106.54  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
 064  CONST_01  C12   C7   C3   C1    180.00   0.0  0
 064  CONST_02  C14   C8   C3   C1    180.00   0.0  0
 064  CONST_03  O9    C5   C2   C1      0.00   0.0  0
 064  CONST_04  C5    O9   N4   C1      0.00   0.0  0
 064  CONST_07  C5    C2   C1   N4      0.00   0.0  0
 064  CONST_08  C2    C5   O9   N4      0.00   0.0  0
 064  CONST_09  C3    C1   C2   C5    180.00   0.0  0
 064  CONST_10  C14   C19  C12  C7      0.00   0.0  0
 064  CONST_12  C14   C8   C3   C7      0.00   0.0  0
 064  CONST_13  C12   C19  C14  C8      0.00   0.0  0
 064  CONST_15  C12   C7   C3   C8      0.00   0.0  0
 064  CONST_16  C24   C23  C21  C18     0.00   0.0  0
 064  CONST_17  C24   C22  C20  C18     0.00   0.0  0
 064  CONST_18  C3    C7   C12  C19     0.00   0.0  0
 064  CONST_19  C3    C8   C14  C19     0.00   0.0  0
 064  CONST_20  C23   C21  C18  C20     0.00   0.0  0
 064  CONST_21  C23   C24  C22  C20     0.00   0.0  0
 064  CONST_22  C22   C20  C18  C21     0.00   0.0  0
 064  CONST_23  C22   C24  C23  C21     0.00   0.0  0
 064  CONST_24  C33   C32  C30  C28     0.00   0.0  0
 064  CONST_25  C33   C31  C29  C28     0.00   0.0  0
 064  CONST_26  C32   C30  C28  C29     0.00   0.0  0
 064  CONST_27  C32   C33  C31  C29     0.00   0.0  0
 064  CONST_28  C31   C29  C28  C30     0.00   0.0  0
 064  CONST_29  C31   C33  C32  C30     0.00   0.0  0
 064  CONST_30  O9    N4   C1   C2      0.00   0.0  0
 064  CONST_31  O9    N4   C1   C3    180.00   0.0  0
 064  CONST_32  CL13  C7   C3   C1      0.00   0.0  0
 064  CONST_33  CL15  C8   C3   C1      0.00   0.0  0
 064  CONST_34  C10   C5   C2   C1    180.00   0.0  0
 064  CONST_35  C6    C2   C1   N4    180.00   0.0  0
 064  CONST_36  C10   C5   O9   N4    180.00   0.0  0
 064  CONST_37  C3    C1   C2   C6      0.00   0.0  0
 064  CONST_38  O9    C5   C2   C6    180.00   0.0  0
 064  CONST_39  CL15  C8   C3   C7    180.00   0.0  0
 064  CONST_40  CL13  C7   C3   C8    180.00   0.0  0
 064  CONST_41  CL25  C22  C20  C18   180.00   0.0  0
 064  CONST_42  CL13  C7   C12  C19   180.00   0.0  0
 064  CONST_43  CL15  C8   C14  C19   180.00   0.0  0
 064  CONST_44  C26   C24  C22  C20   180.00   0.0  0
 064  CONST_45  C26   C24  C23  C21   180.00   0.0  0
 064  CONST_46  O11   C18  C20  C22   180.00   0.0  0
 064  CONST_47  O11   C18  C21  C23   180.00   0.0  0
 064  CONST_48  CL25  C22  C24  C23   180.00   0.0  0
 064  CONST_49  C32   C30  C28  C27   180.00   0.0  0
 064  CONST_50  C31   C29  C28  C27   180.00   0.0  0
 064  CONST_51  C34   C31  C29  C28   180.00   0.0  0
 064  CONST_52  C34   C31  C33  C32   180.00   0.0  0
 064  CONST_53  H19   C19  C12  C7    180.00   0.0  0
 064  CONST_54  H23   C23  C21  C18   180.00   0.0  0
 064  CONST_55  H21   C21  C18  C20   180.00   0.0  0
 064  CONST_56  H20   C20  C18  C21   180.00   0.0  0
 064  CONST_57  H32   C32  C30  C28   180.00   0.0  0
 064  CONST_58  H30   C30  C28  C29   180.00   0.0  0
 064  CONST_59  H33   C33  C31  C29   180.00   0.0  0
 064  CONST_60  H29   C29  C28  C30   180.00   0.0  0
 064  CONST_61  H12   C12  C7   C3    180.00   0.0  0
 064  CONST_62  H14   C14  C8   C3    180.00   0.0  0
 064  Var_01    C28   C27  C26  C24  -178.37   0.0  2
 064  Var_02    O11   C6   C2   C1     60.44  30.0  2
 064  Var_03    C21   C18  O11  C6    -17.94  30.0  2
 064  Var_04    C2    C5   C10  C16   118.96  30.0  2
 064  Var_05    C2    C6   O11  C18  -156.32  30.0  2
 064  Var_06    C27   C26  C24  C22  -153.76  30.0  2
 064  Var_07    C30   C28  C27  C26     8.27  30.0  2
 064  Var_08    O35   C34  C31  C29    -0.66  30.0  2
 064  Var_09    H17   C17  C10  C5     55.29  30.0  3
 064  Var_10    H16   C16  C10  C5     64.99  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
 064  plan-1  C1    0.020
 064  plan-1  N4    0.020
 064  plan-1  C5    0.020
 064  plan-1  C10   0.020
 064  plan-1  C2    0.020
 064  plan-1  C3    0.020
 064  plan-1  O9    0.020
 064  plan-1  C6    0.020
 064  plan-2  C18   0.020
 064  plan-2  C20   0.020
 064  plan-2  C21   0.020
 064  plan-2  C22   0.020
 064  plan-2  C23   0.020
 064  plan-2  C24   0.020
 064  plan-2  C26   0.020
 064  plan-2  O11   0.020
 064  plan-2  CL25  0.020
 064  plan-2  H20   0.020
 064  plan-2  H21   0.020
 064  plan-2  H23   0.020
 064  plan-3  C27   0.020
 064  plan-3  C28   0.020
 064  plan-3  C29   0.020
 064  plan-3  C30   0.020
 064  plan-3  C32   0.020
 064  plan-3  C31   0.020
 064  plan-3  C33   0.020
 064  plan-3  C34   0.020
 064  plan-3  H29   0.020
 064  plan-3  H30   0.020
 064  plan-3  H32   0.020
 064  plan-3  H33   0.020
 064  plan-4  C1    0.020
 064  plan-4  C7    0.020
 064  plan-4  C8    0.020
 064  plan-4  C19   0.020
 064  plan-4  C3    0.020
 064  plan-4  C12   0.020
 064  plan-4  C14   0.020
 064  plan-4  H19   0.020
 064  plan-4  H12   0.020
 064  plan-4  H14   0.020
 064  plan-4  CL13  0.020
 064  plan-4  CL15  0.020
 064  plan-5  C31   0.020
 064  plan-5  C34   0.020
 064  plan-5  O35   0.020
 064  plan-5  O36   0.020
 064  plan-6  C24   0.020
 064  plan-6  C26   0.020
 064  plan-6  C27   0.020
 064  plan-6  C28   0.020
 064  plan-6  H26   0.020
 064  plan-6  H27   0.020

