# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 30 06:12:56 2022
#   Inital geometry file: a 149 line input string
#   Ligand name: methyl (~{Z})-4-[4-[(4-chlorophenyl)methyl]-1-[(3-methoxyphenyl)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)Cc2cccc(OC)c2)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
 1I6  1I6  "methyl (Z)-4-(4-(4-chlorobenzyl)-1-(3-methoxybenzyl)piperidin-4-yl)-2-hydroxy-4-oxobut-2-enoate"  ligand  60  32  .  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_1I6
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
 1I6  C1   C   CH3   0  -0.427  36.3818  20.9713  161.4774
 1I6  C3   C   C     0   0.567  37.5179  22.6303  162.6835
 1I6  C5   C   C     0   0.257  37.3527  23.9175  163.4412
 1I6  C7   C   C1    0  -0.455  38.4373  24.6869  163.6939
 1I6  C8   C   C     0   0.465  38.2525  26.0279  164.2156
 1I6  C10  C   CT    0  -0.207  39.3580  27.0691  164.0632
 1I6  C11  C   CH2   0  -0.482  39.0560  27.7980  162.7152
 1I6  C12  C   CR6   0   0.113  38.6782  26.8669  161.5971
 1I6  C13  C   CR16  0  -0.305  37.3368  26.6209  161.3117
 1I6  C14  C   CR16  0  -0.196  36.9583  25.6323  160.4164
 1I6  C15  C   CR6   0  -0.057  37.9412  24.8871  159.7856
 1I6  C17  C   CR16  0  -0.197  39.2849  25.1539  159.9956
 1I6  C18  C   CR16  0  -0.302  39.6422  26.1480  160.8939
 1I6  C19  C   CH2   0  -0.416  39.3025  28.0937  165.1999
 1I6  C20  C   CH2   0  -0.288  39.7325  27.5011  166.5320
 1I6  C23  C   CR6   0   0.113  41.7157  27.5323  168.7602
 1I6  C24  C   CR16  0  -0.445  41.1722  27.3932  170.0347
 1I6  C25  C   CR6   0   0.399  41.3783  28.3744  171.0035
 1I6  C27  C   CH3   0  -0.435  40.1017  27.1986  172.6235
 1I6  C28  C   CR16  0  -0.355  42.1313  29.5055  170.6886
 1I6  C29  C   CR16  0  -0.224  42.6651  29.6398  169.4181
 1I6  C30  C   CR16  0  -0.320  42.4633  28.6632  168.4515
 1I6  C31  C   CH2   0  -0.277  41.1450  25.9153  165.4360
 1I6  C32  C   CH2   0  -0.455  40.7666  26.4691  164.0717
 1I6  N21  N   NT    0  -0.411  41.0712  26.9446  166.4558
 1I6  O2   O   O2    0  -0.439  36.3656  22.1791  162.2434
 1I6  O4   O   O     0  -0.418  38.5869  22.1087  162.5028
 1I6  O6   O   OH1   0  -0.584  36.1169  24.2352  163.7503
 1I6  O9   O   O     0  -0.471  37.1507  26.3752  164.6494
 1I6  O26  O   O2    0  -0.470  40.8856  28.3145  172.2564
 1I6  CL1  CL  CL    0  -0.128  37.4818  23.6033  158.7124
 1I6  H1   H   HCH3  0   0.258  35.3483  20.7785  161.2076
 1I6  H2   H   HCH3  0   0.242  36.9790  21.0888  160.5741
 1I6  H3   H   HCH3  0   0.246  36.7679  20.1383  162.0636
 1I6  H4   H   H     0   0.285  39.4053  24.3377  163.3773
 1I6  H5   H   HCH2  0   0.264  39.9415  28.3828  162.4551
 1I6  H6   H   HCH2  0   0.264  38.2435  28.5077  162.8864
 1I6  H7   H   HCR6  0   0.263  36.5668  27.1879  161.8208
 1I6  H8   H   HCR6  0   0.278  35.9114  25.4385  160.2254
 1I6  H9   H   HCR6  0   0.278  40.0465  24.5889  159.4750
 1I6  H10  H   HCR6  0   0.263  40.6937  26.3474  161.0603
 1I6  H11  H   HCH2  0   0.239  39.9719  28.9193  164.9410
 1I6  H12  H   HCH2  0   0.245  38.3018  28.5167  165.2923
 1I6  H13  H   HCH2  0   0.246  39.7144  28.2868  167.2899
 1I6  H14  H   HCH2  0   0.196  39.0045  26.7370  166.8577
 1I6  H15  H   HCH2  0   0.212  40.8292  25.6800  168.1432
 1I6  H16  H   HCH2  0   0.251  42.4748  25.9328  167.5830
 1I6  H17  H   HCR6  0   0.270  40.5841  26.5111  170.2538
 1I6  H18  H   HCH3  0   0.258  39.8051  27.3559  173.6578
 1I6  H19  H   HCH3  0   0.226  39.2006  27.1104  172.0107
 1I6  H20  H   HCH3  0   0.226  40.6633  26.2627  172.5591
 1I6  H21  H   HCR6  0   0.256  42.2900  30.2702  171.4389
 1I6  H22  H   HCR6  0   0.251  43.2484  30.5206  169.1802
 1I6  H23  H   HCR6  0   0.238  42.8807  28.7817  167.4600
 1I6  H24  H   HCH2  0   0.196  40.5036  25.0510  165.6886
 1I6  H25  H   HCH2  0   0.244  42.1687  25.5349  165.3965
 1I6  H26  H   HCH2  0   0.251  40.9005  25.6955  163.3150
 1I6  H27  H   HCH2  0   0.248  41.4687  27.2669  163.8127
 1I6  H29  H   HOH1  0   0.484  36.1656  25.1126  164.2147
 1I6  C22  C   CH2   0  -0.326  41.5179  26.4412  167.7385

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
 1I6  CL1  C15  single    1.735  0.020  1.735
 1I6  C15  C17  aromatic  1.386  0.020  1.386
 1I6  C15  C14  aromatic  1.385  0.020  1.385
 1I6  C17  C18  aromatic  1.387  0.020  1.387
 1I6  C14  C13  aromatic  1.386  0.020  1.386
 1I6  C18  C12  aromatic  1.393  0.020  1.393
 1I6  C13  C12  aromatic  1.393  0.020  1.393
 1I6  C1   O2   single    1.430  0.020  1.430
 1I6  C12  C11  single    1.503  0.020  1.503
 1I6  O2   C3   single    1.313  0.020  1.313
 1I6  C11  C10  single    1.562  0.020  1.562
 1I6  O4   C3   double    1.203  0.020  1.203
 1I6  C3   C5   single    1.503  0.020  1.503
 1I6  C5   O6   single    1.313  0.020  1.313
 1I6  C5   C7   double    1.354  0.020  1.354
 1I6  C7   C8   single    1.451  0.020  1.451
 1I6  C32  C10  single    1.531  0.020  1.531
 1I6  C32  C31  single    1.520  0.020  1.520
 1I6  C10  C8   single    1.526  0.020  1.526
 1I6  C10  C19  single    1.531  0.020  1.531
 1I6  C8   O9   double    1.234  0.020  1.234
 1I6  C19  C20  single    1.520  0.020  1.520
 1I6  C31  N21  single    1.451  0.020  1.451
 1I6  C20  N21  single    1.452  0.020  1.452
 1I6  N21  C22  single    1.449  0.020  1.449
 1I6  C22  C23  single    1.508  0.020  1.508
 1I6  C30  C23  aromatic  1.390  0.020  1.390
 1I6  C30  C29  aromatic  1.389  0.020  1.389
 1I6  C23  C24  aromatic  1.392  0.020  1.392
 1I6  C29  C28  aromatic  1.385  0.020  1.385
 1I6  C24  C25  aromatic  1.394  0.020  1.394
 1I6  C28  C25  aromatic  1.395  0.020  1.395
 1I6  C25  O26  single    1.348  0.020  1.348
 1I6  O26  C27  single    1.412  0.020  1.412
 1I6  C1   H1   single    0.970  0.020  1.090
 1I6  C1   H2   single    0.970  0.020  1.090
 1I6  C1   H3   single    0.970  0.020  1.090
 1I6  C7   H4   single    0.930  0.020  1.080
 1I6  C11  H5   single    0.970  0.020  1.090
 1I6  C11  H6   single    0.970  0.020  1.090
 1I6  C13  H7   single    0.930  0.020  1.080
 1I6  C14  H8   single    0.930  0.020  1.080
 1I6  C17  H9   single    0.930  0.020  1.080
 1I6  C18  H10  single    0.930  0.020  1.080
 1I6  C19  H11  single    0.970  0.020  1.090
 1I6  C19  H12  single    0.970  0.020  1.090
 1I6  C20  H13  single    0.970  0.020  1.090
 1I6  C20  H14  single    0.970  0.020  1.090
 1I6  C22  H15  single    0.970  0.020  1.090
 1I6  C22  H16  single    0.970  0.020  1.090
 1I6  C24  H17  single    0.930  0.020  1.080
 1I6  C27  H18  single    0.970  0.020  1.090
 1I6  C27  H19  single    0.970  0.020  1.090
 1I6  C27  H20  single    0.970  0.020  1.090
 1I6  C28  H21  single    0.930  0.020  1.080
 1I6  C29  H22  single    0.930  0.020  1.080
 1I6  C30  H23  single    0.930  0.020  1.080
 1I6  C31  H24  single    0.970  0.020  1.090
 1I6  C31  H25  single    0.970  0.020  1.090
 1I6  C32  H26  single    0.970  0.020  1.090
 1I6  C32  H27  single    0.970  0.020  1.090
 1I6  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
 1I6  H3   C1   H2   109.54  3.000
 1I6  H3   C1   H1   109.60  3.000
 1I6  H2   C1   H1   109.58  3.000
 1I6  H3   C1   O2   111.20  3.000
 1I6  H2   C1   O2   111.05  3.000
 1I6  H1   C1   O2   105.80  3.000
 1I6  O4   C3   O2   125.47  3.000
 1I6  O4   C3   C5   123.01  3.000
 1I6  O2   C3   C5   111.52  3.000
 1I6  O6   C5   C7   124.94  3.000
 1I6  C7   C5   C3   119.53  3.000
 1I6  O6   C5   C3   115.44  3.000
 1I6  H4   C7   C8   121.34  3.000
 1I6  H4   C7   C5   118.76  3.000
 1I6  C8   C7   C5   119.37  3.000
 1I6  O9   C8   C10  119.33  3.000
 1I6  O9   C8   C7   120.02  3.000
 1I6  C10  C8   C7   120.16  3.000
 1I6  C32  C10  C19  106.94  3.000
 1I6  C19  C10  C11  108.75  3.000
 1I6  C32  C10  C11  111.44  3.000
 1I6  C19  C10  C8   110.86  3.000
 1I6  C32  C10  C8   113.48  3.000
 1I6  C11  C10  C8   105.34  3.000
 1I6  H6   C11  H5   107.00  3.000
 1I6  H6   C11  C12  109.39  3.000
 1I6  H5   C11  C12  110.99  3.000
 1I6  H6   C11  C10  108.17  3.000
 1I6  H5   C11  C10  107.37  3.000
 1I6  C12  C11  C10  113.67  3.000
 1I6  C18  C12  C13  118.15  3.000
 1I6  C13  C12  C11  120.24  3.000
 1I6  C18  C12  C11  121.41  3.000
 1I6  H7   C13  C14  118.86  3.000
 1I6  H7   C13  C12  119.71  3.000
 1I6  C14  C13  C12  121.40  3.000
 1I6  H8   C14  C15  120.65  3.000
 1I6  H8   C14  C13  120.40  3.000
 1I6  C15  C14  C13  118.94  3.000
 1I6  CL1  C15  C17  119.52  3.000
 1I6  C17  C15  C14  121.02  3.000
 1I6  CL1  C15  C14  119.46  3.000
 1I6  H9   C17  C18  120.31  3.000
 1I6  H9   C17  C15  120.61  3.000
 1I6  C18  C17  C15  119.08  3.000
 1I6  H10  C18  C17  118.80  3.000
 1I6  H10  C18  C12  119.95  3.000
 1I6  C17  C18  C12  121.24  3.000
 1I6  H12  C19  H11  106.79  3.000
 1I6  H12  C19  C20  109.67  3.000
 1I6  H11  C19  C20  109.18  3.000
 1I6  H12  C19  C10  110.84  3.000
 1I6  H11  C19  C10  107.88  3.000
 1I6  C20  C19  C10  112.30  3.000
 1I6  H14  C20  H13  106.39  3.000
 1I6  H14  C20  N21  110.98  3.000
 1I6  H13  C20  N21  109.12  3.000
 1I6  H14  C20  C19  109.98  3.000
 1I6  H13  C20  C19  108.86  3.000
 1I6  N21  C20  C19  111.36  3.000
 1I6  C30  C23  C24  119.62  3.000
 1I6  C24  C23  C22  119.78  3.000
 1I6  C30  C23  C22  120.58  3.000
 1I6  H17  C24  C25  120.87  3.000
 1I6  H17  C24  C23  118.59  3.000
 1I6  C25  C24  C23  120.53  3.000
 1I6  O26  C25  C28  116.31  3.000
 1I6  O26  C25  C24  124.11  3.000
 1I6  C28  C25  C24  119.58  3.000
 1I6  H20  C27  H19  108.75  3.000
 1I6  H20  C27  H18  108.66  3.000
 1I6  H19  C27  H18  108.66  3.000
 1I6  H20  C27  O26  112.08  3.000
 1I6  H19  C27  O26  112.06  3.000
 1I6  H18  C27  O26  106.51  3.000
 1I6  H21  C28  C29  120.71  3.000
 1I6  H21  C28  C25  119.69  3.000
 1I6  C29  C28  C25  119.60  3.000
 1I6  H22  C29  C30  119.83  3.000
 1I6  H22  C29  C28  119.22  3.000
 1I6  C30  C29  C28  120.96  3.000
 1I6  H23  C30  C29  120.31  3.000
 1I6  H23  C30  C23  119.98  3.000
 1I6  C29  C30  C23  119.71  3.000
 1I6  H25  C31  H24  106.24  3.000
 1I6  H25  C31  N21  108.67  3.000
 1I6  H24  C31  N21  111.38  3.000
 1I6  H25  C31  C32  109.12  3.000
 1I6  H24  C31  C32  110.21  3.000
 1I6  N21  C31  C32  111.08  3.000
 1I6  H27  C32  H26  105.92  3.000
 1I6  H27  C32  C31  108.56  3.000
 1I6  H26  C32  C31  109.50  3.000
 1I6  H27  C32  C10  107.66  3.000
 1I6  H26  C32  C10  112.78  3.000
 1I6  C31  C32  C10  112.13  3.000
 1I6  C31  N21  C22  111.11  3.000
 1I6  C22  N21  C20  111.79  3.000
 1I6  C31  N21  C20  110.84  3.000
 1I6  C3   O2   C1   117.36  3.000
 1I6  H29  O6   C5   106.12  3.000
 1I6  C27  O26  C25  118.66  3.000
 1I6  H16  C22  H15  106.10  3.000
 1I6  H16  C22  N21  107.77  3.000
 1I6  H15  C22  N21  111.84  3.000
 1I6  H16  C22  C23  108.52  3.000
 1I6  H15  C22  C23  109.43  3.000
 1I6  N21  C22  C23  112.89  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
 1I6  CONST_01  C15  C17  C18  C12     0.00   0.0  0
 1I6  CONST_02  C15  C14  C13  C12     0.00   0.0  0
 1I6  CONST_03  C17  C15  C14  C13     0.00   0.0  0
 1I6  CONST_04  C17  C18  C12  C13     0.00   0.0  0
 1I6  CONST_05  C18  C17  C15  C14     0.00   0.0  0
 1I6  CONST_06  C18  C12  C13  C14     0.00   0.0  0
 1I6  CONST_07  C28  C29  C30  C23     0.00   0.0  0
 1I6  CONST_08  C28  C25  C24  C23     0.00   0.0  0
 1I6  CONST_09  C29  C30  C23  C24     0.00   0.0  0
 1I6  CONST_10  C29  C28  C25  C24     0.00   0.0  0
 1I6  CONST_11  C30  C23  C24  C25     0.00   0.0  0
 1I6  CONST_12  C30  C29  C28  C25     0.00   0.0  0
 1I6  CONST_13  C17  C18  C12  C11   180.00   0.0  0
 1I6  CONST_14  C14  C13  C12  C11   180.00   0.0  0
 1I6  CONST_15  CL1  C15  C14  C13   180.00   0.0  0
 1I6  CONST_16  CL1  C15  C17  C18   180.00   0.0  0
 1I6  CONST_17  C29  C30  C23  C22   180.00   0.0  0
 1I6  CONST_18  C25  C24  C23  C22   180.00   0.0  0
 1I6  CONST_19  O26  C25  C24  C23   180.00   0.0  0
 1I6  CONST_20  O26  C25  C28  C29   180.00   0.0  0
 1I6  CONST_21  H9   C17  C18  C12   180.00   0.0  0
 1I6  CONST_22  H8   C14  C13  C12   180.00   0.0  0
 1I6  CONST_23  H10  C18  C12  C13   180.00   0.0  0
 1I6  CONST_24  H9   C17  C15  C14   180.00   0.0  0
 1I6  CONST_25  H10  C18  C17  C15   180.00   0.0  0
 1I6  CONST_26  H7   C13  C14  C15   180.00   0.0  0
 1I6  CONST_27  H8   C14  C15  C17   180.00   0.0  0
 1I6  CONST_28  H7   C13  C12  C18   180.00   0.0  0
 1I6  CONST_29  H22  C29  C30  C23   180.00   0.0  0
 1I6  CONST_30  H23  C30  C23  C24   180.00   0.0  0
 1I6  CONST_31  H21  C28  C25  C24   180.00   0.0  0
 1I6  CONST_32  H22  C29  C28  C25   180.00   0.0  0
 1I6  CONST_33  H23  C30  C29  C28   180.00   0.0  0
 1I6  CONST_34  H17  C24  C25  C28   180.00   0.0  0
 1I6  CONST_35  H17  C24  C23  C30   180.00   0.0  0
 1I6  CONST_36  H21  C28  C29  C30   180.00   0.0  0
 1I6  Var_01    N21  C31  C32  C10   -58.12  30.0  1
 1I6  Var_02    N21  C20  C19  C10    57.17  30.0  1
 1I6  Var_03    C31  N21  C20  C19   -58.51  30.0  1
 1I6  Var_04    C32  C31  N21  C20    58.93  30.0  1
 1I6  Var_05    C18  C12  C11  C10   -79.07  30.0  3
 1I6  Var_06    C13  C12  C11  C10    95.68  30.0  3
 1I6  Var_07    C22  N21  C20  C19   176.94  30.0  1
 1I6  Var_08    C23  C22  N21  C20   -66.85  30.0  3
 1I6  Var_09    C32  C31  N21  C22  -176.14  30.0  1
 1I6  Var_10    C31  N21  C22  C23   168.75  30.0  2
 1I6  Var_11    N21  C22  C23  C24   131.67  30.0  2
 1I6  Var_12    N21  C22  C23  C30   -49.86  30.0  2
 1I6  Var_13    H24  C31  C32  C10    65.81  30.0  1
 1I6  Var_14    H25  C31  C32  C10  -177.90  30.0  1
 1I6  Var_15    H13  C20  C19  C10   177.52  30.0  1
 1I6  Var_16    H14  C20  C19  C10   -66.28  30.0  1
 1I6  Var_17    H24  C31  N21  C20   -64.33  30.0  1
 1I6  Var_18    H25  C31  N21  C20   178.98  30.0  1
 1I6  Var_19    H13  C20  N21  C31  -178.70  30.0  1
 1I6  Var_20    H14  C20  N21  C31    64.37  30.0  1
 1I6  Var_21    H26  C32  C31  N21   175.91  30.0  1
 1I6  Var_22    H27  C32  C31  N21    60.70  30.0  1
 1I6  Var_23    H11  C19  C20  N21   -62.44  30.0  1
 1I6  Var_24    H12  C19  C20  N21  -179.12  30.0  1
 1I6  Var_25    C27  O26  C25  C24    -0.46  30.0  2
 1I6  Var_26    C28  C25  O26  C27   179.22  30.0  2
 1I6  Var_27    H5   C11  C12  C13  -143.18  30.0  2
 1I6  Var_28    H6   C11  C12  C13   -25.33  30.0  2
 1I6  Var_29    H5   C11  C12  C18    42.08  30.0  2
 1I6  Var_30    H6   C11  C12  C18   159.92  30.0  2
 1I6  Var_31    H15  C22  N21  C20    57.09  30.0  3
 1I6  Var_32    H16  C22  N21  C20   173.32  30.0  3
 1I6  Var_33    H24  C31  N21  C22    60.61  30.0  1
 1I6  Var_34    H25  C31  N21  C22   -56.09  30.0  1
 1I6  Var_35    H13  C20  N21  C22    56.74  30.0  1
 1I6  Var_36    H14  C20  N21  C22   -60.18  30.0  1
 1I6  Var_37    H15  C22  C23  C24     6.42  30.0  2
 1I6  Var_38    H16  C22  C23  C24  -108.93  30.0  2
 1I6  Var_39    H15  C22  C23  C30  -175.11  30.0  2
 1I6  Var_40    H16  C22  C23  C30    69.53  30.0  2
 1I6  Var_41    H15  C22  N21  C31   -67.32  30.0  3
 1I6  Var_42    H16  C22  N21  C31    48.92  30.0  3
 1I6  Var_43    C10  C8   C7   C5   -158.93  30.0  2
 1I6  Var_44    H4   C7   C8   C10    12.63  30.0  2
 1I6  Var_45    H18  C27  O26  C25  -179.53  30.0  3
 1I6  Var_46    H19  C27  O26  C25   -60.83  30.0  3
 1I6  Var_47    H20  C27  O26  C25    61.75  30.0  3
 1I6  Var_48    C8   C7   C5   C3    169.41   0.0  2
 1I6  Var_49    O6   C5   C7   C8     -6.91   0.0  2
 1I6  Var_50    O4   C3   O2   C1     -0.44  30.0  3
 1I6  Var_51    C5   C3   O2   C1    178.66  30.0  3
 1I6  Var_52    O9   C8   C7   C5     12.99  30.0  2
 1I6  Var_53    O2   C3   C5   C7   -164.51  30.0  1
 1I6  Var_54    O4   C3   C5   C7     14.62  30.0  1
 1I6  Var_55    O6   C5   C3   O2     12.16  30.0  2
 1I6  Var_56    O6   C5   C3   O4   -168.71  30.0  2
 1I6  Var_57    H4   C7   C5   C3     -2.36   0.0  2
 1I6  Var_58    H4   C7   C5   O6   -178.69   0.0  2
 1I6  Var_59    H1   C1   O2   C3   -179.55  30.0  3
 1I6  Var_60    H2   C1   O2   C3    -60.72  30.0  3
 1I6  Var_61    H3   C1   O2   C3     61.53  30.0  3
 1I6  Var_62    H4   C7   C8   O9   -175.45  30.0  2

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
 1I6  chir_01  C10  C32  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
 1I6  plan-1  C11  0.020
 1I6  plan-1  C12  0.020
 1I6  plan-1  C13  0.020
 1I6  plan-1  C14  0.020
 1I6  plan-1  C15  0.020
 1I6  plan-1  C17  0.020
 1I6  plan-1  C18  0.020
 1I6  plan-1  CL1  0.020
 1I6  plan-1  H7   0.020
 1I6  plan-1  H8   0.020
 1I6  plan-1  H9   0.020
 1I6  plan-1  H10  0.020
 1I6  plan-2  C23  0.020
 1I6  plan-2  C24  0.020
 1I6  plan-2  C25  0.020
 1I6  plan-2  C28  0.020
 1I6  plan-2  C29  0.020
 1I6  plan-2  C30  0.020
 1I6  plan-2  O26  0.020
 1I6  plan-2  H17  0.020
 1I6  plan-2  H21  0.020
 1I6  plan-2  H22  0.020
 1I6  plan-2  H23  0.020
 1I6  plan-2  C22  0.020
 1I6  plan-3  C7   0.020
 1I6  plan-3  C8   0.020
 1I6  plan-3  C10  0.020
 1I6  plan-3  O9   0.020
 1I6  plan-4  C3   0.020
 1I6  plan-4  C5   0.020
 1I6  plan-4  O2   0.020
 1I6  plan-4  O4   0.020
 1I6  plan-5  C3   0.020
 1I6  plan-5  C5   0.020
 1I6  plan-5  C7   0.020
 1I6  plan-5  C8   0.020
 1I6  plan-5  O6   0.020
 1I6  plan-5  H4   0.020

