# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May 22 16:24:35 2020
#   Inital geometry file: a 158 line input string
#   Ligand name: 7-(4-{[3-(2,6-dimethylphenyl)-5-(propan-2-yl)-1,2-oxazol-4-yl]methoxy}phenyl)isoquinoline-3-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)c1onc(c1COc2ccc(cc2)c3ccc4cc(ncc4c3)C(O)=O)c5c(C)cccc5C
#
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
 P88  P88  '7-(4-{[3-(2,6-dimethylphenyl)-5-(propan-2-yl)-1,2-oxazol-4-yl]methoxy}phenyl)isoquinoline-3-carboxylic acid'  ligand  65  37  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_P88
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
 P88  C1    C  CH3   0  -0.655    5.7733  -4.0547  -1.8598
 P88  N1    N  N     0  -0.162    6.5999  -0.3325  -0.1008
 P88  O1    O  O     0  -0.348    6.4383  -1.6672  -0.3483
 P88  C2    C  CH1   0  -0.373    4.7784  -3.3346  -0.9513
 P88  N2    N  N     0  -0.407   -7.6909  -0.4081  -1.1635
 P88  O2    O  O2    0  -0.459    2.3215  -0.8262   0.2859
 P88  C3    C  CH3   0  -0.646    4.5682  -4.0920   0.3635
 P88  O3    O  O     0  -0.436  -10.2391   0.5919   1.0963
 P88  C4    C  CR5   0   0.494    5.1741  -1.9248  -0.6797
 P88  O4    O  OH1   0  -0.584  -10.3025  -0.1005  -1.0240
 P88  C5    C  CR5   0   0.185    5.4305   0.2081  -0.2787
 P88  C6    C  CR5   0  -0.194    4.4677  -0.7648  -0.6591
 P88  C7    C  CH2   0  -0.324    3.0256  -0.5561  -0.9199
 P88  C8    C  CR6   0   0.389    0.9883  -0.6483   0.3094
 P88  C9    C  CR16  0  -0.333    0.3505  -0.9271   1.5201
 P88  C10   C  CR16  0  -0.291   -1.0149  -0.7681   1.6402
 P88  C11   C  CR6   0   0.068   -1.7943  -0.3326   0.5635
 P88  C12   C  CR16  0  -0.295   -1.1433  -0.0599  -0.6364
 P88  C13   C  CR16  0  -0.362    0.2295  -0.2109  -0.7737
 P88  C14   C  CR6   0   0.106   -3.2521  -0.1685   0.6979
 P88  C15   C  CR16  0  -0.297   -3.8065   0.2886   1.9227
 P88  C16   C  CR16  0  -0.290   -5.1522   0.4594   2.0833
 P88  C17   C  CR66  0   0.208   -6.0334   0.1810   1.0161
 P88  C18   C  CR16  0  -0.340   -7.4309   0.3363   1.1003
 P88  C19   C  CR6   0   0.075   -8.2012   0.0365   0.0080
 P88  C20   C  CR16  0  -0.110   -6.4022  -0.5552  -1.2591
 P88  C21   C  CR66  0   0.056   -5.4940  -0.2757  -0.2064
 P88  C22   C  CR16  0  -0.390   -4.1050  -0.4466  -0.3467
 P88  C23   C  C     0   0.524   -9.6771   0.2074   0.0985
 P88  C24   C  CR6   0  -0.004    5.2094   1.6571  -0.1047
 P88  C25   C  CR6   0   0.104    4.8195   2.1443   1.1474
 P88  C26   C  CR16  0  -0.328    4.5901   3.5099   1.2854
 P88  C27   C  CR16  0  -0.225    4.7408   4.3658   0.2052
 P88  C28   C  CR16  0  -0.327    5.1226   3.8676  -1.0308
 P88  C29   C  CR6   0   0.101    5.3618   2.5078  -1.2049
 P88  CL1   C  CH3   0  -0.750    4.6529   1.2201   2.3190
 P88  CL2   C  CH3   0  -0.745    5.7806   1.9731  -2.5440
 P88  H1    H  HCH3  0   0.243    5.3831  -5.0395  -2.1156
 P88  H1A   H  HCH3  0   0.241    5.9421  -3.5109  -2.7890
 P88  H1B   H  HCH3  0   0.232    6.7357  -4.1993  -1.3682
 P88  H2    H  HCH1  0   0.265    3.8157  -3.2846  -1.4682
 P88  H3    H  HCH3  0   0.231    5.4965  -4.1602   0.9321
 P88  H3A   H  HCH3  0   0.239    3.8200  -3.6032   0.9873
 P88  H3B   H  HCH3  0   0.242    4.2254  -5.1064   0.1579
 P88  HO4   H  HOH1  0   0.486  -11.2555   0.0324  -0.9101
 P88  H7    H  HCH2  0   0.251    2.6757  -1.2170  -1.7200
 P88  H7A   H  HCH2  0   0.246    2.8480   0.4752  -1.2428
 P88  H9    H  HCR6  0   0.267    0.9336  -1.2746   2.3637
 P88  H10   H  HCR6  0   0.260   -1.4820  -1.0095   2.5869
 P88  H12   H  HCR6  0   0.261   -1.7055   0.3031  -1.4877
 P88  H13   H  HCR6  0   0.288    0.6838   0.0292  -1.7253
 P88  H15   H  HCR6  0   0.267   -3.1441   0.5268   2.7451
 P88  H16   H  HCR6  0   0.268   -5.5494   0.8189   3.0238
 P88  H18   H  HCR6  0   0.279   -7.8808   0.6904   2.0183
 P88  H20   H  HCR6  0   0.274   -6.0129  -0.9132  -2.2079
 P88  H22   H  HCR6  0   0.263   -3.7207  -0.8234  -1.2871
 P88  H26   H  HCR6  0   0.251    4.2871   3.9035   2.2478
 P88  H27   H  HCR6  0   0.256    4.5580   5.4258   0.3268
 P88  H28   H  HCR6  0   0.251    5.2359   4.5404  -1.8719
 P88  HL1   H  HCH3  0   0.249    5.5949   0.7382   2.5858
 P88  HL1A  H  HCH3  0   0.252    4.2980   1.7616   3.1946
 P88  HL1B  H  HCH3  0   0.250    3.9352   0.4263   2.1053
 P88  HL2   H  HCH3  0   0.246    5.1125   1.1842  -2.8941
 P88  HL2A  H  HCH3  0   0.255    5.7831   2.7609  -3.2952
 P88  HL2B  H  HCH3  0   0.251    6.7828   1.5438  -2.5059

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
 P88  C2   C1    single    1.528  0.020  1.528
 P88  C1   H1    single    0.970  0.020  1.090
 P88  C1   H1A   single    0.970  0.020  1.090
 P88  C1   H1B   single    0.970  0.020  1.090
 P88  O1   N1    aromatic  1.367  0.020  1.367
 P88  C5   N1    aromatic  1.301  0.020  1.301
 P88  C4   O1    aromatic  1.332  0.020  1.332
 P88  C2   C3    single    1.532  0.020  1.532
 P88  C2   C4    single    1.489  0.020  1.489
 P88  C2   H2    single    0.970  0.020  1.090
 P88  C19  N2    aromatic  1.353  0.020  1.353
 P88  N2   C20   aromatic  1.301  0.020  1.301
 P88  C8   O2    single    1.345  0.020  1.345
 P88  O2   C7    single    1.422  0.020  1.422
 P88  C3   H3    single    0.970  0.020  1.090
 P88  C3   H3A   single    0.970  0.020  1.090
 P88  C3   H3B   single    0.970  0.020  1.090
 P88  O3   C23   double    1.208  0.020  1.208
 P88  C4   C6    aromatic  1.358  0.020  1.358
 P88  O4   C23   single    1.321  0.020  1.321
 P88  O4   HO4   single    0.850  0.020  0.980
 P88  C6   C5    aromatic  1.421  0.020  1.421
 P88  C5   C24   single    1.476  0.020  1.476
 P88  C7   C6    single    1.480  0.020  1.480
 P88  C7   H7    single    0.970  0.020  1.090
 P88  C7   H7A   single    0.970  0.020  1.090
 P88  C13  C8    aromatic  1.393  0.020  1.393
 P88  C9   C8    aromatic  1.397  0.020  1.397
 P88  C10  C9    aromatic  1.380  0.020  1.380
 P88  C9   H9    single    0.930  0.020  1.080
 P88  C11  C10   aromatic  1.399  0.020  1.399
 P88  C10  H10   single    0.930  0.020  1.080
 P88  C14  C11   single    1.473  0.020  1.473
 P88  C11  C12   aromatic  1.392  0.020  1.392
 P88  C12  C13   aromatic  1.388  0.020  1.388
 P88  C12  H12   single    0.930  0.020  1.080
 P88  C13  H13   single    0.930  0.020  1.080
 P88  C15  C14   aromatic  1.420  0.020  1.420
 P88  C22  C14   aromatic  1.377  0.020  1.377
 P88  C16  C15   aromatic  1.366  0.020  1.366
 P88  C15  H15   single    0.930  0.020  1.080
 P88  C17  C16   aromatic  1.412  0.020  1.412
 P88  C16  H16   single    0.930  0.020  1.080
 P88  C18  C17   aromatic  1.409  0.020  1.409
 P88  C17  C21   aromatic  1.412  0.020  1.412
 P88  C19  C18   aromatic  1.370  0.020  1.370
 P88  C18  H18   single    0.930  0.020  1.080
 P88  C23  C19   single    1.489  0.020  1.489
 P88  C20  C21   aromatic  1.418  0.020  1.418
 P88  C20  H20   single    0.930  0.020  1.080
 P88  C21  C22   aromatic  1.406  0.020  1.406
 P88  C22  H22   single    0.930  0.020  1.080
 P88  C24  C25   aromatic  1.399  0.020  1.399
 P88  C24  C29   aromatic  1.399  0.020  1.399
 P88  CL1  C25   single    1.502  0.020  1.502
 P88  C25  C26   aromatic  1.392  0.020  1.392
 P88  C26  C27   aromatic  1.386  0.020  1.386
 P88  C26  H26   single    0.930  0.020  1.080
 P88  C28  C27   aromatic  1.386  0.020  1.386
 P88  C27  H27   single    0.930  0.020  1.080
 P88  C29  C28   aromatic  1.392  0.020  1.392
 P88  C28  H28   single    0.930  0.020  1.080
 P88  CL2  C29   single    1.501  0.020  1.501
 P88  CL1  HL1   single    0.970  0.020  1.090
 P88  CL1  HL1A  single    0.970  0.020  1.090
 P88  CL1  HL1B  single    0.970  0.020  1.090
 P88  CL2  HL2   single    0.970  0.020  1.090
 P88  CL2  HL2A  single    0.970  0.020  1.090
 P88  CL2  HL2B  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
 P88  H1B   C1   H1A   108.29  3.000
 P88  H1B   C1   H1    107.59  3.000
 P88  H1A   C1   H1    107.83  3.000
 P88  H1B   C1   C2    111.67  3.000
 P88  H1A   C1   C2    111.88  3.000
 P88  H1    C1   C2    109.41  3.000
 P88  C5    N1   O1    105.95  3.000
 P88  C4    O1   N1    110.25  3.000
 P88  H2    C2   C4    106.07  3.000
 P88  H2    C2   C3    107.91  3.000
 P88  C4    C2   C3    110.36  3.000
 P88  H2    C2   C1    108.28  3.000
 P88  C4    C2   C1    112.43  3.000
 P88  C3    C2   C1    111.51  3.000
 P88  C20   N2   C19   118.33  3.000
 P88  C8    O2   C7    118.70  3.000
 P88  H3B   C3   H3A   108.01  3.000
 P88  H3B   C3   H3    107.92  3.000
 P88  H3A   C3   H3    108.29  3.000
 P88  H3B   C3   C2    109.96  3.000
 P88  H3A   C3   C2    111.33  3.000
 P88  H3    C3   C2    111.20  3.000
 P88  C6    C4   C2    132.30  3.000
 P88  C6    C4   O1    108.95  3.000
 P88  C2    C4   O1    118.73  3.000
 P88  HO4   O4   C23   109.50  3.000
 P88  C24   C5   C6    127.03  3.000
 P88  C24   C5   N1    121.78  3.000
 P88  C6    C5   N1    111.18  3.000
 P88  C7    C6   C5    127.65  3.000
 P88  C7    C6   C4    128.64  3.000
 P88  C5    C6   C4    103.68  3.000
 P88  H7A   C7   H7    107.52  3.000
 P88  H7A   C7   C6    110.04  3.000
 P88  H7    C7   C6    110.79  3.000
 P88  H7A   C7   O2    110.40  3.000
 P88  H7    C7   O2    110.28  3.000
 P88  C6    C7   O2    107.82  3.000
 P88  C13   C8   C9    119.21  3.000
 P88  C9    C8   O2    116.18  3.000
 P88  C13   C8   O2    124.60  3.000
 P88  H9    C9   C10   120.13  3.000
 P88  H9    C9   C8    119.58  3.000
 P88  C10   C9   C8    120.29  3.000
 P88  H10   C10  C11   120.13  3.000
 P88  H10   C10  C9    118.51  3.000
 P88  C11   C10  C9    121.35  3.000
 P88  C14   C11  C12   121.30  3.000
 P88  C12   C11  C10   117.64  3.000
 P88  C14   C11  C10   121.05  3.000
 P88  H12   C12  C13   118.18  3.000
 P88  H12   C12  C11   120.03  3.000
 P88  C13   C12  C11   121.77  3.000
 P88  H13   C13  C12   118.58  3.000
 P88  H13   C13  C8    121.67  3.000
 P88  C12   C13  C8    119.74  3.000
 P88  C22   C14  C15   118.53  3.000
 P88  C22   C14  C11   121.41  3.000
 P88  C15   C14  C11   120.06  3.000
 P88  H15   C15  C16   119.08  3.000
 P88  H15   C15  C14   119.15  3.000
 P88  C16   C15  C14   121.75  3.000
 P88  H16   C16  C17   119.56  3.000
 P88  H16   C16  C15   120.35  3.000
 P88  C17   C16  C15   120.09  3.000
 P88  C21   C17  C18   117.80  3.000
 P88  C21   C17  C16   118.67  3.000
 P88  C18   C17  C16   123.53  3.000
 P88  H18   C18  C19   120.96  3.000
 P88  H18   C18  C17   119.96  3.000
 P88  C19   C18  C17   119.08  3.000
 P88  C23   C19  C18   118.95  3.000
 P88  C23   C19  N2    117.67  3.000
 P88  C18   C19  N2    123.39  3.000
 P88  H20   C20  C21   118.94  3.000
 P88  H20   C20  N2    117.16  3.000
 P88  C21   C20  N2    123.90  3.000
 P88  C22   C21  C20   122.31  3.000
 P88  C22   C21  C17   120.19  3.000
 P88  C20   C21  C17   117.50  3.000
 P88  H22   C22  C21   118.62  3.000
 P88  H22   C22  C14   120.60  3.000
 P88  C21   C22  C14   120.76  3.000
 P88  C19   C23  O4    113.01  3.000
 P88  C19   C23  O3    123.23  3.000
 P88  O4    C23  O3    123.76  3.000
 P88  C29   C24  C25   121.49  3.000
 P88  C29   C24  C5    119.20  3.000
 P88  C25   C24  C5    119.28  3.000
 P88  CL1   C25  C26   120.56  3.000
 P88  C26   C25  C24   118.45  3.000
 P88  CL1   C25  C24   120.99  3.000
 P88  H26   C26  C27   119.89  3.000
 P88  H26   C26  C25   119.40  3.000
 P88  C27   C26  C25   120.71  3.000
 P88  H27   C27  C28   119.91  3.000
 P88  H27   C27  C26   119.91  3.000
 P88  C28   C27  C26   120.18  3.000
 P88  H28   C28  C29   119.46  3.000
 P88  H28   C28  C27   119.87  3.000
 P88  C29   C28  C27   120.67  3.000
 P88  CL2   C29  C28   120.50  3.000
 P88  CL2   C29  C24   121.01  3.000
 P88  C28   C29  C24   118.49  3.000
 P88  HL1B  CL1  HL1A  107.75  3.000
 P88  HL1B  CL1  HL1   107.12  3.000
 P88  HL1A  CL1  HL1   107.72  3.000
 P88  HL1B  CL1  C25   111.58  3.000
 P88  HL1A  CL1  C25   110.94  3.000
 P88  HL1   CL1  C25   111.52  3.000
 P88  HL2B  CL2  HL2A  107.87  3.000
 P88  HL2B  CL2  HL2   106.80  3.000
 P88  HL2A  CL2  HL2   107.64  3.000
 P88  HL2B  CL2  C29   111.42  3.000
 P88  HL2A  CL2  C29   111.00  3.000
 P88  HL2   CL2  C29   111.89  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
 P88  CONST_01  C6   C4   O1   N1      0.00   0.0  0
 P88  CONST_02  C4   C6   C5   N1      0.00   0.0  0
 P88  CONST_05  C6   C5   N1   O1      0.00   0.0  0
 P88  CONST_06  C24  C5   N1   O1    180.00   0.0  0
 P88  CONST_07  C5   C6   C4   O1      0.00   0.0  0
 P88  CONST_08  C17  C18  C19  N2      0.00   0.0  0
 P88  CONST_09  C17  C21  C20  N2      0.00   0.0  0
 P88  CONST_10  C22  C21  C20  N2    180.00   0.0  0
 P88  CONST_11  C5   N1   O1   C4      0.00   0.0  0
 P88  CONST_12  C24  C5   C6   C4    180.00   0.0  0
 P88  CONST_13  C26  C25  C24  C5    180.00   0.0  0
 P88  CONST_14  C28  C29  C24  C5    180.00   0.0  0
 P88  CONST_17  C11  C12  C13  C8      0.00   0.0  0
 P88  CONST_18  C11  C10  C9   C8      0.00   0.0  0
 P88  CONST_19  C12  C13  C8   C9      0.00   0.0  0
 P88  CONST_20  C14  C11  C10  C9    180.00   0.0  0
 P88  CONST_21  C12  C11  C10  C9      0.00   0.0  0
 P88  CONST_22  C13  C8   C9   C10     0.00   0.0  0
 P88  CONST_25  C13  C12  C11  C10     0.00   0.0  0
 P88  CONST_26  C16  C15  C14  C11   180.00   0.0  0
 P88  CONST_27  C21  C22  C14  C11   180.00   0.0  0
 P88  CONST_30  C14  C11  C12  C13   180.00   0.0  0
 P88  CONST_31  C17  C16  C15  C14     0.00   0.0  0
 P88  CONST_32  C17  C21  C22  C14     0.00   0.0  0
 P88  CONST_33  C20  C21  C22  C14   180.00   0.0  0
 P88  CONST_34  C21  C22  C14  C15     0.00   0.0  0
 P88  CONST_35  C18  C17  C16  C15   180.00   0.0  0
 P88  CONST_36  C21  C17  C16  C15     0.00   0.0  0
 P88  CONST_37  C22  C14  C15  C16     0.00   0.0  0
 P88  CONST_38  C19  C18  C17  C16   180.00   0.0  0
 P88  CONST_39  C20  C21  C17  C16   180.00   0.0  0
 P88  CONST_40  C22  C21  C17  C16     0.00   0.0  0
 P88  CONST_41  C20  C21  C17  C18     0.00   0.0  0
 P88  CONST_42  C22  C21  C17  C18   180.00   0.0  0
 P88  CONST_43  C20  N2   C19  C18     0.00   0.0  0
 P88  CONST_44  C21  C20  N2   C19     0.00   0.0  0
 P88  CONST_45  C21  C17  C18  C19     0.00   0.0  0
 P88  CONST_46  C27  C26  C25  C24     0.00   0.0  0
 P88  CONST_47  C27  C28  C29  C24     0.00   0.0  0
 P88  CONST_48  C28  C29  C24  C25     0.00   0.0  0
 P88  CONST_49  C28  C27  C26  C25     0.00   0.0  0
 P88  CONST_50  C29  C24  C25  C26     0.00   0.0  0
 P88  CONST_51  C29  C28  C27  C26     0.00   0.0  0
 P88  CONST_52  C2   C4   O1   N1    180.00   0.0  0
 P88  CONST_53  C7   C6   C5   N1    180.00   0.0  0
 P88  CONST_54  C7   C6   C4   O1    180.00   0.0  0
 P88  CONST_55  C5   C6   C4   C2    180.00   0.0  0
 P88  CONST_56  C12  C13  C8   O2    180.00   0.0  0
 P88  CONST_57  C10  C9   C8   O2    180.00   0.0  0
 P88  CONST_58  CL1  C25  C24  C5      0.00   0.0  0
 P88  CONST_59  CL2  C29  C24  C5      0.00   0.0  0
 P88  CONST_60  C24  C5   C6   C7      0.00   0.0  0
 P88  CONST_61  C23  C19  C18  C17   180.00   0.0  0
 P88  CONST_62  C23  C19  N2   C20   180.00   0.0  0
 P88  CONST_63  CL2  C29  C24  C25   180.00   0.0  0
 P88  CONST_64  CL1  C25  C26  C27   180.00   0.0  0
 P88  CONST_65  CL2  C29  C28  C27   180.00   0.0  0
 P88  CONST_66  CL1  C25  C24  C29   180.00   0.0  0
 P88  CONST_67  H18  C18  C19  N2    180.00   0.0  0
 P88  CONST_68  H12  C12  C13  C8    180.00   0.0  0
 P88  CONST_69  H10  C10  C9   C8    180.00   0.0  0
 P88  CONST_70  H13  C13  C8   C9    180.00   0.0  0
 P88  CONST_71  H9   C9   C10  C11   180.00   0.0  0
 P88  CONST_72  H15  C15  C14  C11     0.00   0.0  0
 P88  CONST_73  H22  C22  C14  C11     0.00   0.0  0
 P88  CONST_74  H16  C16  C15  C14   180.00   0.0  0
 P88  CONST_75  H20  C20  C21  C17   180.00   0.0  0
 P88  CONST_76  H26  C26  C25  C24   180.00   0.0  0
 P88  CONST_77  H28  C28  C29  C24   180.00   0.0  0
 P88  CONST_78  H27  C27  C26  C25   180.00   0.0  0
 P88  CONST_79  HO4  O4   C23  C19   180.00   0.0  0
 P88  Var_01    O1   C4   C2   C1    -46.06  30.0  2
 P88  Var_02    O3   C23  C19  N2    179.66  30.0  2
 P88  Var_03    C4   C6   C7   O2     83.59  30.0  2
 P88  Var_04    C13  C8   O2   C7     -0.07  30.0  2
 P88  Var_05    HL1  CL1  C25  C24    62.81  30.0  2
 P88  Var_06    HL2  CL2  C29  C24    55.89  30.0  2
 P88  Var_07    H1   C1   C2   C4   -173.76  30.0  3
 P88  Var_08    H3   C3   C2   C4    -63.65  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
 P88  plan-1  N1   0.020
 P88  plan-1  O1   0.020
 P88  plan-1  C2   0.020
 P88  plan-1  C4   0.020
 P88  plan-1  C5   0.020
 P88  plan-1  C6   0.020
 P88  plan-1  C7   0.020
 P88  plan-1  C24  0.020
 P88  plan-2  O2   0.020
 P88  plan-2  C8   0.020
 P88  plan-2  C9   0.020
 P88  plan-2  C10  0.020
 P88  plan-2  C11  0.020
 P88  plan-2  C12  0.020
 P88  plan-2  C13  0.020
 P88  plan-2  C14  0.020
 P88  plan-2  H9   0.020
 P88  plan-2  H10  0.020
 P88  plan-2  H12  0.020
 P88  plan-2  H13  0.020
 P88  plan-3  C5   0.020
 P88  plan-3  C24  0.020
 P88  plan-3  C25  0.020
 P88  plan-3  C26  0.020
 P88  plan-3  C27  0.020
 P88  plan-3  C28  0.020
 P88  plan-3  C29  0.020
 P88  plan-3  CL1  0.020
 P88  plan-3  CL2  0.020
 P88  plan-3  H26  0.020
 P88  plan-3  H27  0.020
 P88  plan-3  H28  0.020
 P88  plan-4  N2   0.020
 P88  plan-4  C11  0.020
 P88  plan-4  C14  0.020
 P88  plan-4  C15  0.020
 P88  plan-4  C16  0.020
 P88  plan-4  C17  0.020
 P88  plan-4  C18  0.020
 P88  plan-4  C19  0.020
 P88  plan-4  C20  0.020
 P88  plan-4  C21  0.020
 P88  plan-4  C22  0.020
 P88  plan-4  C23  0.020
 P88  plan-4  H15  0.020
 P88  plan-4  H16  0.020
 P88  plan-4  H18  0.020
 P88  plan-4  H20  0.020
 P88  plan-4  H22  0.020
 P88  plan-5  O3   0.020
 P88  plan-5  O4   0.020
 P88  plan-5  C19  0.020
 P88  plan-5  C23  0.020
 P88  plan-5  HO4  0.020

