# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 30 09:00:52 2022
#   Inital geometry file: a 147 line input string
#   Ligand name: methyl (~{Z})-4-[4-[(4-chlorophenyl)methyl]-1-[(2-methylphenyl)methyl]piperidin-4-yl]-2-oxidanyl-4-oxidanylidene-but-2-enoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)\C(O)=C\C(=O)C1(CCN(CC1)Cc2ccccc2C)Cc3ccc(Cl)cc3
#
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
 11I  11I  "methyl (Z)-4-(4-(4-chlorobenzyl)-1-(2-methylbenzyl)piperidin-4-yl)-2-hydroxy-4-oxobut-2-enoate"  ligand  59  31  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_11I
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
 11I  C1   C   CH3   0  -0.428  -24.3113  20.4306  -50.6073
 11I  C3   C   C     0   0.575  -23.3066  22.5111  -50.2036
 11I  C5   C   C     0   0.251  -23.5489  23.9098  -49.7050
 11I  C7   C   C1    0  -0.476  -22.5158  24.7841  -49.6228
 11I  C8   C   C     0   0.478  -22.7523  26.1295  -49.1418
 11I  C10  C   CT    0  -0.202  -21.6303  27.1615  -49.0980
 11I  C11  C   CH2   0  -0.499  -21.7532  28.0111  -50.3921
 11I  C12  C   CR6   0   0.146  -21.5656  27.2615  -51.6810
 11I  C13  C   CR16  0  -0.310  -22.6494  26.6948  -52.3479
 11I  C14  C   CR16  0  -0.195  -22.4830  25.9944  -53.5335
 11I  C15  C   CR6   0  -0.055  -21.2096  25.8604  -54.0635
 11I  C17  C   CR16  0  -0.198  -20.1113  26.4162  -53.4274
 11I  C18  C   CR16  0  -0.314  -20.3001  27.1146  -52.2439
 11I  C19  C   CH2   0  -0.409  -21.8273  28.0903  -47.8929
 11I  C20  C   CH2   0  -0.291  -21.5563  27.3859  -46.5734
 11I  C23  C   CR6   0   0.043  -19.7952  27.3604  -44.1793
 11I  C24  C   CR6   0   0.064  -20.5195  27.2823  -42.9841
 11I  C25  C   CH3   0  -0.750  -21.4460  26.1359  -42.6878
 11I  C26  C   CR16  0  -0.294  -20.3755  28.3056  -42.0459
 11I  C27  C   CR16  0  -0.256  -19.5425  29.3899  -42.2741
 11I  C28  C   CR16  0  -0.260  -18.8280  29.4657  -43.4619
 11I  C29  C   CR16  0  -0.272  -18.9609  28.4551  -44.4006
 11I  C30  C   CH2   0  -0.274  -20.0099  25.8960  -47.6123
 11I  C31  C   CH2   0  -0.458  -20.2351  26.5431  -48.9714
 11I  N21  N   NT    0  -0.409  -20.2073  26.8542  -46.5427
 11I  O2   O   O2    0  -0.440  -24.4024  21.7889  -50.1681
 11I  O4   O   O     0  -0.415  -22.2289  22.1298  -50.5781
 11I  O6   O   OH1   0  -0.581  -24.7878  24.1831  -49.3747
 11I  O9   O   O     0  -0.479  -23.8941  26.4711  -48.8149
 11I  CL1  CL  CL    0  -0.133  -20.9880  24.9958  -55.5507
 11I  H1   H   HCH3  0   0.259  -25.3070  20.0147  -50.4911
 11I  H2   H   HCH3  0   0.247  -24.0116  20.3746  -51.6532
 11I  H3   H   HCH3  0   0.247  -23.6063  19.8671  -49.9971
 11I  H4   H   H     0   0.288  -21.5341  24.4627  -49.9273
 11I  H5   H   HCH2  0   0.264  -21.0038  28.8036  -50.3206
 11I  H6   H   HCH2  0   0.264  -22.7286  28.5039  -50.3898
 11I  H7   H   HCR6  0   0.261  -23.6490  26.8065  -51.9447
 11I  H8   H   HCR6  0   0.276  -23.3379  25.5647  -54.0379
 11I  H9   H   HCR6  0   0.275  -19.1205  26.3146  -53.8494
 11I  H10  H   HCR6  0   0.262  -19.4414  27.5584  -51.7549
 11I  H11  H   HCH2  0   0.236  -21.1268  28.9248  -47.9896
 11I  H12  H   HCH2  0   0.245  -22.8303  28.5172  -47.8887
 11I  H13  H   HCH2  0   0.247  -21.6763  28.1045  -45.7601
 11I  H14  H   HCH2  0   0.196  -22.3052  26.5925  -46.3991
 11I  H15  H   HCH2  0   0.221  -20.5721  25.4971  -44.9570
 11I  H16  H   HCH2  0   0.250  -18.8915  25.8170  -45.3333
 11I  H17  H   HCH3  0   0.245  -20.9171  25.1824  -42.6506
 11I  H18  H   HCH3  0   0.250  -21.9395  26.2751  -41.7268
 11I  H19  H   HCH3  0   0.244  -22.2244  26.0387  -43.4468
 11I  H20  H   HCR6  0   0.242  -20.9350  28.2512  -41.1192
 11I  H21  H   HCR6  0   0.248  -19.4519  30.1702  -41.5291
 11I  H22  H   HCR6  0   0.246  -18.1719  30.3046  -43.6561
 11I  H23  H   HCR6  0   0.239  -18.4110  28.5134  -45.3322
 11I  H24  H   HCH2  0   0.194  -20.6709  25.0177  -47.5003
 11I  H25  H   HCH2  0   0.242  -18.9854  25.5193  -47.5631
 11I  H26  H   HCH2  0   0.253  -20.0329  25.8163  -49.7593
 11I  H27  H   HCH2  0   0.248  -19.5005  27.3426  -49.1045
 11I  H29  H   HOH1  0   0.487  -24.7838  25.1338  -49.0716
 11I  C22  C   CH2   0  -0.336  -19.8726  26.2949  -45.2471

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
 11I  CL1  C15  single    1.734  0.020  1.734
 11I  C15  C17  aromatic  1.386  0.020  1.386
 11I  C15  C14  aromatic  1.386  0.020  1.386
 11I  C17  C18  aromatic  1.387  0.020  1.387
 11I  C14  C13  aromatic  1.387  0.020  1.387
 11I  C18  C12  aromatic  1.393  0.020  1.393
 11I  C13  C12  aromatic  1.393  0.020  1.393
 11I  C1   O2   single    1.430  0.020  1.430
 11I  C12  C11  single    1.503  0.020  1.503
 11I  O2   C3   single    1.313  0.020  1.313
 11I  C11  C10  single    1.553  0.020  1.553
 11I  O4   C3   double    1.203  0.020  1.203
 11I  C3   C5   single    1.505  0.020  1.505
 11I  C5   C7   double    1.356  0.020  1.356
 11I  C5   O6   single    1.311  0.020  1.311
 11I  C7   C8   single    1.448  0.020  1.448
 11I  C10  C31  single    1.531  0.020  1.531
 11I  C10  C8   single    1.525  0.020  1.525
 11I  C10  C19  single    1.534  0.020  1.534
 11I  C31  C30  single    1.522  0.020  1.522
 11I  C8   O9   double    1.236  0.020  1.236
 11I  C19  C20  single    1.520  0.020  1.520
 11I  C30  N21  single    1.450  0.020  1.450
 11I  C20  N21  single    1.450  0.020  1.450
 11I  N21  C22  single    1.450  0.020  1.450
 11I  C22  C23  single    1.510  0.020  1.510
 11I  C29  C23  aromatic  1.394  0.020  1.394
 11I  C29  C28  aromatic  1.386  0.020  1.386
 11I  C23  C24  aromatic  1.400  0.020  1.400
 11I  C28  C27  aromatic  1.388  0.020  1.388
 11I  C24  C25  single    1.503  0.020  1.503
 11I  C24  C26  aromatic  1.396  0.020  1.396
 11I  C27  C26  aromatic  1.386  0.020  1.386
 11I  C1   H1   single    0.970  0.020  1.090
 11I  C1   H2   single    0.970  0.020  1.090
 11I  C1   H3   single    0.970  0.020  1.090
 11I  C7   H4   single    0.930  0.020  1.080
 11I  C11  H5   single    0.970  0.020  1.090
 11I  C11  H6   single    0.970  0.020  1.090
 11I  C13  H7   single    0.930  0.020  1.080
 11I  C14  H8   single    0.930  0.020  1.080
 11I  C17  H9   single    0.930  0.020  1.080
 11I  C18  H10  single    0.930  0.020  1.080
 11I  C19  H11  single    0.970  0.020  1.090
 11I  C19  H12  single    0.970  0.020  1.090
 11I  C20  H13  single    0.970  0.020  1.090
 11I  C20  H14  single    0.970  0.020  1.090
 11I  C22  H15  single    0.970  0.020  1.090
 11I  C22  H16  single    0.970  0.020  1.090
 11I  C25  H17  single    0.970  0.020  1.090
 11I  C25  H18  single    0.970  0.020  1.090
 11I  C25  H19  single    0.970  0.020  1.090
 11I  C26  H20  single    0.930  0.020  1.080
 11I  C27  H21  single    0.930  0.020  1.080
 11I  C28  H22  single    0.930  0.020  1.080
 11I  C29  H23  single    0.930  0.020  1.080
 11I  C30  H24  single    0.970  0.020  1.090
 11I  C30  H25  single    0.970  0.020  1.090
 11I  C31  H26  single    0.970  0.020  1.090
 11I  C31  H27  single    0.970  0.020  1.090
 11I  O6   H29  single    0.850  0.020  0.980

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
 11I  H3   C1   H2   109.46  3.000
 11I  H3   C1   H1   109.61  3.000
 11I  H2   C1   H1   109.60  3.000
 11I  H3   C1   O2   111.12  3.000
 11I  H2   C1   O2   111.16  3.000
 11I  H1   C1   O2   105.82  3.000
 11I  O4   C3   O2   125.58  3.000
 11I  O4   C3   C5   122.83  3.000
 11I  O2   C3   C5   111.60  3.000
 11I  O6   C5   C7   124.77  3.000
 11I  O6   C5   C3   115.43  3.000
 11I  C7   C5   C3   119.79  3.000
 11I  H4   C7   C8   121.33  3.000
 11I  H4   C7   C5   119.01  3.000
 11I  C8   C7   C5   119.66  3.000
 11I  O9   C8   C10  119.02  3.000
 11I  O9   C8   C7   119.70  3.000
 11I  C10  C8   C7   121.20  3.000
 11I  C31  C10  C19  107.25  3.000
 11I  C19  C10  C11  108.26  3.000
 11I  C31  C10  C11  111.22  3.000
 11I  C19  C10  C8   109.74  3.000
 11I  C31  C10  C8   113.54  3.000
 11I  C11  C10  C8   106.74  3.000
 11I  H6   C11  H5   106.54  3.000
 11I  H6   C11  C12  109.77  3.000
 11I  H5   C11  C12  109.41  3.000
 11I  H6   C11  C10  108.39  3.000
 11I  H5   C11  C10  106.73  3.000
 11I  C12  C11  C10  115.59  3.000
 11I  C18  C12  C13  118.07  3.000
 11I  C13  C12  C11  121.09  3.000
 11I  C18  C12  C11  120.84  3.000
 11I  H7   C13  C14  118.74  3.000
 11I  H7   C13  C12  119.84  3.000
 11I  C14  C13  C12  121.42  3.000
 11I  H8   C14  C15  120.63  3.000
 11I  H8   C14  C13  120.29  3.000
 11I  C15  C14  C13  119.08  3.000
 11I  CL1  C15  C17  119.49  3.000
 11I  C17  C15  C14  120.93  3.000
 11I  CL1  C15  C14  119.57  3.000
 11I  H9   C17  C18  120.32  3.000
 11I  H9   C17  C15  120.61  3.000
 11I  C18  C17  C15  119.06  3.000
 11I  H10  C18  C17  118.92  3.000
 11I  H10  C18  C12  119.64  3.000
 11I  C17  C18  C12  121.44  3.000
 11I  H12  C19  H11  106.91  3.000
 11I  H12  C19  C20  110.01  3.000
 11I  H11  C19  C20  108.43  3.000
 11I  H12  C19  C10  110.99  3.000
 11I  H11  C19  C10  108.07  3.000
 11I  C20  C19  C10  112.24  3.000
 11I  H14  C20  H13  106.29  3.000
 11I  H14  C20  N21  111.34  3.000
 11I  H13  C20  N21  109.13  3.000
 11I  H14  C20  C19  110.42  3.000
 11I  H13  C20  C19  108.78  3.000
 11I  N21  C20  C19  110.74  3.000
 11I  C29  C23  C24  119.28  3.000
 11I  C24  C23  C22  122.53  3.000
 11I  C29  C23  C22  118.19  3.000
 11I  C26  C24  C25  119.35  3.000
 11I  C26  C24  C23  118.67  3.000
 11I  C25  C24  C23  121.99  3.000
 11I  H19  C25  H18  107.56  3.000
 11I  H19  C25  H17  106.95  3.000
 11I  H18  C25  H17  107.53  3.000
 11I  H19  C25  C24  111.73  3.000
 11I  H18  C25  C24  110.84  3.000
 11I  H17  C25  C24  111.99  3.000
 11I  H20  C26  C27  119.35  3.000
 11I  H20  C26  C24  118.99  3.000
 11I  C27  C26  C24  121.65  3.000
 11I  H21  C27  C28  120.42  3.000
 11I  H21  C27  C26  120.05  3.000
 11I  C28  C27  C26  119.53  3.000
 11I  H22  C28  C29  120.11  3.000
 11I  H22  C28  C27  120.51  3.000
 11I  C29  C28  C27  119.37  3.000
 11I  H23  C29  C28  119.65  3.000
 11I  H23  C29  C23  118.85  3.000
 11I  C28  C29  C23  121.50  3.000
 11I  H25  C30  H24  106.40  3.000
 11I  H25  C30  N21  108.80  3.000
 11I  H24  C30  N21  111.66  3.000
 11I  H25  C30  C31  109.00  3.000
 11I  H24  C30  C31  109.87  3.000
 11I  N21  C30  C31  110.96  3.000
 11I  H27  C31  H26  105.93  3.000
 11I  H27  C31  C30  108.66  3.000
 11I  H26  C31  C30  109.53  3.000
 11I  H27  C31  C10  107.85  3.000
 11I  H26  C31  C10  112.22  3.000
 11I  C30  C31  C10  112.36  3.000
 11I  C30  N21  C22  111.89  3.000
 11I  C22  N21  C20  112.02  3.000
 11I  C30  N21  C20  110.69  3.000
 11I  C3   O2   C1   117.45  3.000
 11I  H29  O6   C5   105.75  3.000
 11I  H16  C22  H15  105.91  3.000
 11I  H16  C22  N21  107.75  3.000
 11I  H15  C22  N21  111.62  3.000
 11I  H16  C22  C23  108.52  3.000
 11I  H15  C22  C23  110.96  3.000
 11I  N21  C22  C23  111.80  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
 11I  CONST_01  C15  C17  C18  C12     0.00   0.0  0
 11I  CONST_02  C15  C14  C13  C12     0.00   0.0  0
 11I  CONST_03  C17  C15  C14  C13     0.00   0.0  0
 11I  CONST_04  C17  C18  C12  C13     0.00   0.0  0
 11I  CONST_05  C18  C17  C15  C14     0.00   0.0  0
 11I  CONST_06  C18  C12  C13  C14     0.00   0.0  0
 11I  CONST_07  C27  C28  C29  C23     0.00   0.0  0
 11I  CONST_08  C27  C26  C24  C23     0.00   0.0  0
 11I  CONST_09  C28  C29  C23  C24     0.00   0.0  0
 11I  CONST_10  C28  C27  C26  C24     0.00   0.0  0
 11I  CONST_11  C29  C23  C24  C26     0.00   0.0  0
 11I  CONST_12  C29  C28  C27  C26     0.00   0.0  0
 11I  CONST_13  C17  C18  C12  C11   180.00   0.0  0
 11I  CONST_14  C14  C13  C12  C11   180.00   0.0  0
 11I  CONST_15  CL1  C15  C14  C13   180.00   0.0  0
 11I  CONST_16  CL1  C15  C17  C18   180.00   0.0  0
 11I  CONST_17  C28  C29  C23  C22   180.00   0.0  0
 11I  CONST_18  C26  C24  C23  C22   180.00   0.0  0
 11I  CONST_19  C29  C23  C24  C25   180.00   0.0  0
 11I  CONST_20  C27  C26  C24  C25   180.00   0.0  0
 11I  CONST_21  H9   C17  C18  C12   180.00   0.0  0
 11I  CONST_22  H8   C14  C13  C12   180.00   0.0  0
 11I  CONST_23  H10  C18  C12  C13   180.00   0.0  0
 11I  CONST_24  H9   C17  C15  C14   180.00   0.0  0
 11I  CONST_25  H10  C18  C17  C15   180.00   0.0  0
 11I  CONST_26  H7   C13  C14  C15   180.00   0.0  0
 11I  CONST_27  H8   C14  C15  C17   180.00   0.0  0
 11I  CONST_28  H7   C13  C12  C18   180.00   0.0  0
 11I  CONST_29  H22  C28  C29  C23   180.00   0.0  0
 11I  CONST_30  H20  C26  C24  C23   180.00   0.0  0
 11I  CONST_31  H23  C29  C23  C24   180.00   0.0  0
 11I  CONST_32  H21  C27  C26  C24   180.00   0.0  0
 11I  CONST_33  H22  C28  C27  C26   180.00   0.0  0
 11I  CONST_34  H23  C29  C28  C27   180.00   0.0  0
 11I  CONST_35  H20  C26  C27  C28   180.00   0.0  0
 11I  CONST_36  H21  C27  C28  C29   180.00   0.0  0
 11I  Var_01    N21  C30  C31  C10   -57.34  30.0  1
 11I  Var_02    N21  C20  C19  C10    58.00  30.0  1
 11I  Var_03    C30  N21  C20  C19   -60.18  30.0  1
 11I  Var_04    C31  C30  N21  C20    59.84  30.0  1
 11I  Var_05    C18  C12  C11  C10   -88.95  30.0  2
 11I  Var_06    C13  C12  C11  C10    91.11  30.0  2
 11I  Var_07    C22  N21  C20  C19   174.18  30.0  1
 11I  Var_08    C23  C22  N21  C20   -67.08  30.0  3
 11I  Var_09    C31  C30  N21  C22  -174.44  30.0  1
 11I  Var_10    C30  N21  C22  C23   167.94  30.0  1
 11I  Var_11    N21  C22  C23  C24   126.46  30.0  1
 11I  Var_12    N21  C22  C23  C29   -53.92  30.0  1
 11I  Var_13    H24  C30  C31  C10    66.63  30.0  1
 11I  Var_14    H25  C30  C31  C10  -177.14  30.0  1
 11I  Var_15    H13  C20  C19  C10   177.93  30.0  1
 11I  Var_16    H14  C20  C19  C10   -65.79  30.0  1
 11I  Var_17    H24  C30  N21  C20   -63.10  30.0  1
 11I  Var_18    H25  C30  N21  C20   179.76  30.0  1
 11I  Var_19    H13  C20  N21  C30  -179.90  30.0  1
 11I  Var_20    H14  C20  N21  C30    63.08  30.0  1
 11I  Var_21    H26  C31  C30  N21   177.22  30.0  1
 11I  Var_22    H27  C31  C30  N21    61.93  30.0  1
 11I  Var_23    H11  C19  C20  N21   -61.30  30.0  1
 11I  Var_24    H12  C19  C20  N21  -177.89  30.0  1
 11I  Var_25    H5   C11  C12  C13  -148.42  30.0  2
 11I  Var_26    H6   C11  C12  C13   -31.84  30.0  2
 11I  Var_27    H5   C11  C12  C18    31.52  30.0  2
 11I  Var_28    H6   C11  C12  C18   148.10  30.0  2
 11I  Var_29    H15  C22  N21  C20    57.88  30.0  3
 11I  Var_30    H16  C22  N21  C20   173.76  30.0  3
 11I  Var_31    H24  C30  N21  C22    62.62  30.0  1
 11I  Var_32    H25  C30  N21  C22   -54.53  30.0  1
 11I  Var_33    H13  C20  N21  C22    54.46  30.0  1
 11I  Var_34    H14  C20  N21  C22   -62.56  30.0  1
 11I  Var_35    H17  C25  C24  C23    61.83  30.0  2
 11I  Var_36    H18  C25  C24  C23  -178.09  30.0  2
 11I  Var_37    H19  C25  C24  C23   -58.13  30.0  2
 11I  Var_38    H15  C22  C23  C24     1.13  30.0  1
 11I  Var_39    H16  C22  C23  C24  -114.84  30.0  1
 11I  Var_40    H17  C25  C24  C26  -118.39  30.0  2
 11I  Var_41    H18  C25  C24  C26     1.69  30.0  2
 11I  Var_42    H19  C25  C24  C26   121.64  30.0  2
 11I  Var_43    H15  C22  C23  C29  -179.25  30.0  1
 11I  Var_44    H16  C22  C23  C29    64.78  30.0  1
 11I  Var_45    H15  C22  N21  C30   -67.10  30.0  3
 11I  Var_46    H16  C22  N21  C30    48.78  30.0  3
 11I  Var_47    C10  C8   C7   C5   -177.03  30.0  2
 11I  Var_48    H4   C7   C8   C10     2.38  30.0  1
 11I  Var_49    C8   C7   C5   C3   -179.97   0.0  2
 11I  Var_50    O6   C5   C7   C8     -0.07   0.0  2
 11I  Var_51    O4   C3   O2   C1      0.21  30.0  3
 11I  Var_52    C5   C3   O2   C1   -179.56  30.0  3
 11I  Var_53    O9   C8   C7   C5     -0.26  30.0  2
 11I  Var_54    O2   C3   C5   C7    177.52  30.0  1
 11I  Var_55    O4   C3   C5   C7     -2.26  30.0  1
 11I  Var_56    O6   C5   C3   O2     -2.39  30.0  2
 11I  Var_57    O6   C5   C3   O4    177.84  30.0  2
 11I  Var_58    H4   C7   C5   C3      0.60   0.0  2
 11I  Var_59    H4   C7   C5   O6   -179.50   0.0  2
 11I  Var_60    H1   C1   O2   C3    179.49  30.0  3
 11I  Var_61    H2   C1   O2   C3    -61.59  30.0  3
 11I  Var_62    H3   C1   O2   C3     60.59  30.0  3
 11I  Var_63    H4   C7   C8   O9    179.15  30.0  1

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
 11I  chir_01  C10  C31  C8  C19  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
 11I  plan-1  C11  0.020
 11I  plan-1  C12  0.020
 11I  plan-1  C13  0.020
 11I  plan-1  C14  0.020
 11I  plan-1  C15  0.020
 11I  plan-1  C17  0.020
 11I  plan-1  C18  0.020
 11I  plan-1  CL1  0.020
 11I  plan-1  H7   0.020
 11I  plan-1  H8   0.020
 11I  plan-1  H9   0.020
 11I  plan-1  H10  0.020
 11I  plan-2  C23  0.020
 11I  plan-2  C24  0.020
 11I  plan-2  C25  0.020
 11I  plan-2  C26  0.020
 11I  plan-2  C27  0.020
 11I  plan-2  C28  0.020
 11I  plan-2  C29  0.020
 11I  plan-2  H20  0.020
 11I  plan-2  H21  0.020
 11I  plan-2  H22  0.020
 11I  plan-2  H23  0.020
 11I  plan-2  C22  0.020
 11I  plan-3  C3   0.020
 11I  plan-3  C5   0.020
 11I  plan-3  O2   0.020
 11I  plan-3  O4   0.020
 11I  plan-4  C3   0.020
 11I  plan-4  C5   0.020
 11I  plan-4  C7   0.020
 11I  plan-4  C8   0.020
 11I  plan-4  O6   0.020
 11I  plan-4  H4   0.020
 11I  plan-5  C7   0.020
 11I  plan-5  C8   0.020
 11I  plan-5  C10  0.020
 11I  plan-5  O9   0.020

