# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug  3 22:37:02 2022
#   Inital geometry file: a 123 line input string
#   Ligand name: 1-[2,4-dimethyl-5-[5-(4-methylpiperazin-1-yl)-1~{H}-benzimidazol-2-yl]-1~{H}-pyrrol-3-yl]ethanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CC1)c2ccc3[nH]c(nc3c2)c4[nH]c(C)c(C(C)=O)c4C
#
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
 YD8  YD8  "1-[2,4-dimethyl-5-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone"
  ligand  51  26  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_YD8
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
 YD8  C1   C  CR16  0  -0.489  28.5262  30.5838  41.5689
 YD8  C11  C  CH2   0  -0.246  32.7443  29.9834  42.2106
 YD8  C12  C  CH2   0  -0.343  31.2465  30.2409  42.3507
 YD8  C15  C  CR5   0   0.416  25.1121  30.6342  40.7721
 YD8  C17  C  CR5   0   0.272  23.7486  30.1635  40.8324
 YD8  C18  C  CR5   0  -0.028  22.6133  30.4104  40.0925
 YD8  C19  C  CR5   0  -0.143  21.5695  29.6266  40.6864
 YD8  C2   C  CR56  0   0.184  27.2138  30.7757  41.1364
 YD8  C20  C  CR5   0   0.365  22.1326  28.9220  41.7561
 YD8  C22  C  CH3   0  -0.727  21.5528  27.9676  42.7375
 YD8  C23  C  C     0   0.307  20.1516  29.5320  40.3464
 YD8  C24  C  CH3   0  -0.796  19.5752  30.4667  39.3135
 YD8  C26  C  CH3   0  -0.791  22.5450  31.2748  38.8753
 YD8  C3   C  CR56  0   0.299  26.8695  31.8883  40.3595
 YD8  C4   C  CR16  0  -0.303  27.8167  32.8307  39.9875
 YD8  C5   C  CR16  0  -0.354  29.1167  32.6306  40.4107
 YD8  C6   C  CR6   0   0.374  29.5001  31.5149  41.2007
 YD8  C8   C  CH2   0  -0.273  31.6126  32.5978  41.7656
 YD8  C9   C  CH2   0  -0.315  32.7878  32.3453  42.6924
 YD8  N10  N  NT    0  -0.416  33.5367  31.2065  42.2194
 YD8  N14  N  NR15  0  -0.733  25.5181  31.7657  40.1400
 YD8  N16  N  N     0  -0.500  26.1003  30.0120  41.3755
 YD8  N21  N  NR15  0  -0.675  23.4239  29.2622  41.8151
 YD8  N7   N  NT    0  -0.517  30.8279  31.3837  41.5733
 YD8  O25  O  O     0  -0.424  19.4280  28.7186  40.8992
 YD8  H1   H  HCR6  0   0.255  28.7510  29.7333  42.1965
 YD8  H2   H  HCH2  0   0.222  32.9353  29.4346  41.2829
 YD8  H3   H  HCH2  0   0.208  33.0266  29.3135  43.0347
 YD8  H4   H  HCH2  0   0.221  30.9726  30.3429  43.4102
 YD8  H5   H  HCH2  0   0.257  30.7373  29.3482  41.9882
 YD8  H6   H  HCH3  0   0.233  35.3658  30.2228  42.3969
 YD8  H7   H  HCH3  0   0.231  35.4094  31.9419  42.7736
 YD8  H8   H  HCH3  0   0.191  34.7278  30.7964  43.9427
 YD8  H9   H  HCH3  0   0.257  21.1740  27.0732  42.2451
 YD8  H10  H  HCH3  0   0.247  22.3063  27.6626  43.4628
 YD8  H11  H  HCH3  0   0.256  20.7193  28.4115  43.2805
 YD8  H12  H  HCH3  0   0.264  18.4884  30.4165  39.3328
 YD8  H13  H  HCH3  0   0.257  19.8881  31.4975  39.4763
 YD8  H14  H  HCH3  0   0.263  19.9094  30.1833  38.3138
 YD8  H15  H  HCH3  0   0.252  22.1061  32.2524  39.0848
 YD8  H16  H  HCH3  0   0.245  23.5322  31.4404  38.4471
 YD8  H17  H  HCH3  0   0.257  21.9492  30.8163  38.0890
 YD8  H18  H  HCR6  0   0.259  27.5623  33.6942  39.3868
 YD8  H19  H  HCR6  0   0.263  29.8648  33.3513  40.1114
 YD8  H20  H  HCH2  0   0.223  31.9982  32.9607  40.8071
 YD8  H21  H  HCH2  0   0.224  30.9970  33.3991  42.1893
 YD8  H22  H  HCH2  0   0.250  33.4284  33.2294  42.6675
 YD8  H23  H  HCH2  0   0.202  32.4433  32.2416  43.7349
 YD8  H25  H  HNR5  0   0.422  24.9284  32.4560  39.7036
 YD8  H27  H  HNR5  0   0.412  24.0852  28.9194  42.4966
 YD8  C13  C  CH3   0  -0.517  34.8111  31.0346  42.8708

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
 YD8  C26  C18  single    1.494  0.020  1.494
 YD8  C4   C3   aromatic  1.387  0.020  1.387
 YD8  C4   C5   aromatic  1.382  0.020  1.382
 YD8  N14  C3   aromatic  1.375  0.020  1.375
 YD8  N14  C15  aromatic  1.358  0.020  1.358
 YD8  C18  C19  aromatic  1.434  0.020  1.434
 YD8  C18  C17  aromatic  1.377  0.020  1.377
 YD8  O25  C23  double    1.221  0.020  1.221
 YD8  C24  C23  single    1.508  0.020  1.508
 YD8  C23  C19  single    1.461  0.020  1.461
 YD8  C3   C2   aromatic  1.400  0.020  1.400
 YD8  C19  C20  aromatic  1.399  0.020  1.399
 YD8  C5   C6   aromatic  1.420  0.020  1.420
 YD8  C15  C17  single    1.444  0.020  1.444
 YD8  C15  N16  aromatic  1.315  0.020  1.315
 YD8  C17  N21  aromatic  1.372  0.020  1.372
 YD8  C8   N7   single    1.458  0.020  1.458
 YD8  C8   C9   single    1.518  0.020  1.518
 YD8  C20  N21  aromatic  1.337  0.020  1.337
 YD8  C20  C22  single    1.487  0.020  1.487
 YD8  C2   N16  aromatic  1.371  0.020  1.371
 YD8  C2   C1   aromatic  1.395  0.020  1.395
 YD8  C6   C1   aromatic  1.397  0.020  1.397
 YD8  C6   N7   single    1.385  0.020  1.385
 YD8  N7   C12  single    1.444  0.020  1.444
 YD8  C9   N10  single    1.443  0.020  1.443
 YD8  N10  C13  single    1.442  0.020  1.442
 YD8  N10  C11  single    1.457  0.020  1.457
 YD8  C11  C12  single    1.526  0.020  1.526
 YD8  C1   H1   single    0.930  0.020  1.080
 YD8  C11  H2   single    0.970  0.020  1.090
 YD8  C11  H3   single    0.970  0.020  1.090
 YD8  C12  H4   single    0.970  0.020  1.090
 YD8  C12  H5   single    0.970  0.020  1.090
 YD8  C13  H6   single    0.970  0.020  1.090
 YD8  C13  H7   single    0.970  0.020  1.090
 YD8  C13  H8   single    0.970  0.020  1.090
 YD8  C22  H9   single    0.970  0.020  1.090
 YD8  C22  H10  single    0.970  0.020  1.090
 YD8  C22  H11  single    0.970  0.020  1.090
 YD8  C24  H12  single    0.970  0.020  1.090
 YD8  C24  H13  single    0.970  0.020  1.090
 YD8  C24  H14  single    0.970  0.020  1.090
 YD8  C26  H15  single    0.970  0.020  1.090
 YD8  C26  H16  single    0.970  0.020  1.090
 YD8  C26  H17  single    0.970  0.020  1.090
 YD8  C4   H18  single    0.930  0.020  1.080
 YD8  C5   H19  single    0.930  0.020  1.080
 YD8  C8   H20  single    0.970  0.020  1.090
 YD8  C8   H21  single    0.970  0.020  1.090
 YD8  C9   H22  single    0.970  0.020  1.090
 YD8  C9   H23  single    0.970  0.020  1.090
 YD8  N14  H25  single    0.860  0.020  1.020
 YD8  N21  H27  single    0.860  0.020  1.020

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
 YD8  H1   C1   C6   122.19  3.000
 YD8  H1   C1   C2   118.94  3.000
 YD8  C6   C1   C2   118.85  3.000
 YD8  H3   C11  H2   106.56  3.000
 YD8  H3   C11  N10  111.56  3.000
 YD8  H2   C11  N10  109.33  3.000
 YD8  H3   C11  C12  106.63  3.000
 YD8  H2   C11  C12  109.49  3.000
 YD8  N10  C11  C12  113.04  3.000
 YD8  H5   C12  H4   106.28  3.000
 YD8  H5   C12  N7   109.50  3.000
 YD8  H4   C12  N7   111.92  3.000
 YD8  H5   C12  C11  106.84  3.000
 YD8  H4   C12  C11  110.41  3.000
 YD8  N7   C12  C11  111.62  3.000
 YD8  N16  C15  N14  112.54  3.000
 YD8  N16  C15  C17  122.44  3.000
 YD8  N14  C15  C17  124.98  3.000
 YD8  N21  C17  C18  107.90  3.000
 YD8  N21  C17  C15  117.87  3.000
 YD8  C18  C17  C15  134.23  3.000
 YD8  C26  C18  C19  128.32  3.000
 YD8  C19  C18  C17  106.23  3.000
 YD8  C26  C18  C17  125.37  3.000
 YD8  C23  C19  C20  122.40  3.000
 YD8  C20  C19  C18  107.39  3.000
 YD8  C23  C19  C18  130.19  3.000
 YD8  N16  C2   C3   109.86  3.000
 YD8  N16  C2   C1   129.29  3.000
 YD8  C3   C2   C1   120.85  3.000
 YD8  N21  C20  C22  120.74  3.000
 YD8  C22  C20  C19  132.14  3.000
 YD8  N21  C20  C19  107.12  3.000
 YD8  H11  C22  H10  108.15  3.000
 YD8  H11  C22  H9   107.10  3.000
 YD8  H10  C22  H9   108.16  3.000
 YD8  H11  C22  C20  111.46  3.000
 YD8  H10  C22  C20  110.45  3.000
 YD8  H9   C22  C20  111.38  3.000
 YD8  O25  C23  C24  119.78  3.000
 YD8  C24  C23  C19  119.36  3.000
 YD8  O25  C23  C19  120.85  3.000
 YD8  H14  C24  H13  107.13  3.000
 YD8  H14  C24  H12  108.06  3.000
 YD8  H13  C24  H12  109.14  3.000
 YD8  H14  C24  C23  110.45  3.000
 YD8  H13  C24  C23  111.99  3.000
 YD8  H12  C24  C23  109.94  3.000
 YD8  H17  C26  H16  106.04  3.000
 YD8  H17  C26  H15  107.22  3.000
 YD8  H16  C26  H15  107.68  3.000
 YD8  H17  C26  C18  111.71  3.000
 YD8  H16  C26  C18  111.52  3.000
 YD8  H15  C26  C18  112.33  3.000
 YD8  N14  C3   C4   133.57  3.000
 YD8  N14  C3   C2   105.04  3.000
 YD8  C4   C3   C2   121.39  3.000
 YD8  H18  C4   C5   120.44  3.000
 YD8  H18  C4   C3   122.03  3.000
 YD8  C5   C4   C3   117.52  3.000
 YD8  H19  C5   C6   119.41  3.000
 YD8  H19  C5   C4   118.02  3.000
 YD8  C6   C5   C4   122.56  3.000
 YD8  N7   C6   C5   118.87  3.000
 YD8  N7   C6   C1   122.30  3.000
 YD8  C5   C6   C1   118.83  3.000
 YD8  H21  C8   H20  107.09  3.000
 YD8  H21  C8   N7   110.95  3.000
 YD8  H20  C8   N7   110.48  3.000
 YD8  H21  C8   C9   108.69  3.000
 YD8  H20  C8   C9   108.48  3.000
 YD8  N7   C8   C9   111.02  3.000
 YD8  H23  C9   H22  106.32  3.000
 YD8  H23  C9   N10  113.44  3.000
 YD8  H22  C9   N10  109.09  3.000
 YD8  H23  C9   C8   110.55  3.000
 YD8  H22  C9   C8   107.80  3.000
 YD8  N10  C9   C8   109.45  3.000
 YD8  C9   N10  C13  113.89  3.000
 YD8  C13  N10  C11  112.54  3.000
 YD8  C9   N10  C11  112.47  3.000
 YD8  H25  N14  C3   125.70  3.000
 YD8  H25  N14  C15  126.70  3.000
 YD8  C3   N14  C15  107.09  3.000
 YD8  C2   N16  C15  105.47  3.000
 YD8  H27  N21  C20  125.18  3.000
 YD8  H27  N21  C17  123.46  3.000
 YD8  C20  N21  C17  111.35  3.000
 YD8  C8   N7   C6   118.19  3.000
 YD8  C6   N7   C12  119.83  3.000
 YD8  C8   N7   C12  115.59  3.000
 YD8  H8   C13  H7   107.94  3.000
 YD8  H8   C13  H6   107.47  3.000
 YD8  H7   C13  H6   107.53  3.000
 YD8  H8   C13  N10  113.50  3.000
 YD8  H7   C13  N10  110.20  3.000
 YD8  H6   C13  N10  109.99  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
 YD8  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 YD8  CONST_02  N14  C3   C2   C1    180.00   0.0  0
 YD8  CONST_03  C15  N16  C2   C1    180.00   0.0  0
 YD8  CONST_04  C4   C5   C6   C1      0.00   0.0  0
 YD8  CONST_05  C4   C3   N14  C15   180.00   0.0  0
 YD8  CONST_06  C2   C3   N14  C15     0.00   0.0  0
 YD8  CONST_07  C19  C18  C17  C15   180.00   0.0  0
 YD8  CONST_08  C20  N21  C17  C15   180.00   0.0  0
 YD8  CONST_09  C3   C2   N16  C15     0.00   0.0  0
 YD8  CONST_10  C20  C19  C18  C17     0.00   0.0  0
 YD8  CONST_11  C3   N14  C15  C17   180.00   0.0  0
 YD8  CONST_12  C2   N16  C15  C17   180.00   0.0  0
 YD8  CONST_13  C19  C20  N21  C17     0.00   0.0  0
 YD8  CONST_14  N21  C20  C19  C18     0.00   0.0  0
 YD8  CONST_17  C20  N21  C17  C18     0.00   0.0  0
 YD8  CONST_18  N21  C17  C18  C19     0.00   0.0  0
 YD8  CONST_19  C5   C4   C3   C2      0.00   0.0  0
 YD8  CONST_20  N14  C15  N16  C2      0.00   0.0  0
 YD8  CONST_21  C5   C6   C1   C2      0.00   0.0  0
 YD8  CONST_22  C6   C5   C4   C3      0.00   0.0  0
 YD8  CONST_23  N16  C15  N14  C3      0.00   0.0  0
 YD8  CONST_24  C6   C1   C2   C3      0.00   0.0  0
 YD8  CONST_25  N16  C2   C3   C4    180.00   0.0  0
 YD8  CONST_26  N14  C3   C4   C5    180.00   0.0  0
 YD8  CONST_27  N16  C2   C1   C6    180.00   0.0  0
 YD8  CONST_28  N16  C2   C3   N14     0.00   0.0  0
 YD8  CONST_31  N7   C6   C1   C2    180.00   0.0  0
 YD8  CONST_32  N7   C6   C5   C4    180.00   0.0  0
 YD8  CONST_33  C26  C18  C17  C15     0.00   0.0  0
 YD8  CONST_34  C23  C19  C18  C17   180.00   0.0  0
 YD8  CONST_35  C22  C20  N21  C17   180.00   0.0  0
 YD8  CONST_36  C22  C20  C19  C18   180.00   0.0  0
 YD8  CONST_37  C26  C18  C19  C20   180.00   0.0  0
 YD8  CONST_38  N21  C20  C19  C23   180.00   0.0  0
 YD8  CONST_39  N21  C17  C18  C26   180.00   0.0  0
 YD8  CONST_40  H19  C5   C6   C1    180.00   0.0  0
 YD8  CONST_41  H27  N21  C17  C15     0.00   0.0  0
 YD8  CONST_42  H25  N14  C15  C17     0.00   0.0  0
 YD8  CONST_43  H27  N21  C17  C18   180.00   0.0  0
 YD8  CONST_44  H27  N21  C20  C19   180.00   0.0  0
 YD8  CONST_45  H18  C4   C3   C2    180.00   0.0  0
 YD8  CONST_46  H25  N14  C3   C2    180.00   0.0  0
 YD8  CONST_47  H19  C5   C4   C3    180.00   0.0  0
 YD8  CONST_48  H1   C1   C2   C3    180.00   0.0  0
 YD8  CONST_49  H25  N14  C3   C4      0.00   0.0  0
 YD8  CONST_50  H1   C1   C6   C5    180.00   0.0  0
 YD8  CONST_51  H18  C4   C5   C6    180.00   0.0  0
 YD8  CONST_52  H18  C4   C3   N14     0.00   0.0  0
 YD8  CONST_53  H25  N14  C15  N16   180.00   0.0  0
 YD8  CONST_54  H1   C1   C2   N16     0.00   0.0  0
 YD8  CONST_55  H19  C5   C6   N7      0.00   0.0  0
 YD8  CONST_56  H1   C1   C6   N7      0.00   0.0  0
 YD8  Var_01    C8   N7   C6   C1   -149.65  30.0  2
 YD8  Var_02    C12  N7   C6   C1      1.06  30.0  2
 YD8  Var_03    C8   C9   N10  C11   -61.76  30.0  1
 YD8  Var_04    C8   N7   C12  C11   -50.39  30.0  1
 YD8  Var_05    C6   N7   C12  C11   158.17  30.0  1
 YD8  Var_06    C9   C8   N7   C12     4.25  30.0  1
 YD8  Var_07    C5   C6   N7   C12  -178.58  30.0  1
 YD8  Var_08    C9   N10  C11  C12    14.75  30.0  1
 YD8  Var_09    C8   N7   C6   C5     30.70  30.0  2
 YD8  Var_10    C9   C8   N7   C6    156.18  30.0  1
 YD8  Var_11    N7   C8   C9   N10    52.11  30.0  1
 YD8  Var_12    N7   C12  C11  N10    40.80  30.0  1
 YD8  Var_13    C13  N10  C11  C12   145.00  30.0  1
 YD8  Var_14    C8   C9   N10  C13   168.69  30.0  1
 YD8  Var_15    H22  C9   N10  C11  -179.48  30.0  1
 YD8  Var_16    H23  C9   N10  C11    62.22  30.0  1
 YD8  Var_17    H20  C8   N7   C12   124.64  30.0  1
 YD8  Var_18    H21  C8   N7   C12  -116.73  30.0  1
 YD8  Var_19    H20  C8   N7   C6    -83.42  30.0  1
 YD8  Var_20    H21  C8   N7   C6     35.20  30.0  1
 YD8  Var_21    H4   C12  N7   C6    -77.51  30.0  1
 YD8  Var_22    H5   C12  N7   C6     40.07  30.0  1
 YD8  Var_23    H4   C12  N7   C8     73.94  30.0  1
 YD8  Var_24    H5   C12  N7   C8   -168.48  30.0  1
 YD8  Var_25    H2   C11  N10  C9    136.99  30.0  1
 YD8  Var_26    H3   C11  N10  C9   -105.40  30.0  1
 YD8  Var_27    H20  C8   C9   N10   -69.46  30.0  1
 YD8  Var_28    H21  C8   C9   N10   174.41  30.0  1
 YD8  Var_29    H4   C12  C11  N10   -84.37  30.0  1
 YD8  Var_30    H5   C12  C11  N10   160.48  30.0  1
 YD8  Var_31    H22  C9   C8   N7    170.64  30.0  1
 YD8  Var_32    H23  C9   C8   N7    -73.54  30.0  1
 YD8  Var_33    H2   C11  C12  N7    -81.34  30.0  1
 YD8  Var_34    H3   C11  C12  N7    163.74  30.0  1
 YD8  Var_35    O25  C23  C19  C18   173.82  30.0  2
 YD8  Var_36    C24  C23  C19  C18    -7.07  30.0  2
 YD8  Var_37    O25  C23  C19  C20    -7.94  30.0  2
 YD8  Var_38    C24  C23  C19  C20   171.17  30.0  2
 YD8  Var_39    H6   C13  N10  C11    56.31  30.0  3
 YD8  Var_40    H7   C13  N10  C11   174.69  30.0  3
 YD8  Var_41    H8   C13  N10  C11   -64.13  30.0  3
 YD8  Var_42    H22  C9   N10  C13    50.96  30.0  1
 YD8  Var_43    H23  C9   N10  C13   -67.33  30.0  1
 YD8  Var_44    H2   C11  N10  C13   -92.76  30.0  1
 YD8  Var_45    H3   C11  N10  C13    24.84  30.0  1
 YD8  Var_46    H15  C26  C18  C17  -102.92  30.0  2
 YD8  Var_47    H16  C26  C18  C17    18.07  30.0  2
 YD8  Var_48    H17  C26  C18  C17   136.55  30.0  2
 YD8  Var_49    H15  C26  C18  C19    80.62  30.0  2
 YD8  Var_50    H16  C26  C18  C19  -158.39  30.0  2
 YD8  Var_51    H17  C26  C18  C19   -39.91  30.0  2
 YD8  Var_52    H9   C22  C20  C19    62.71  30.0  2
 YD8  Var_53    H10  C22  C20  C19  -177.09  30.0  2
 YD8  Var_54    H11  C22  C20  C19   -56.84  30.0  2
 YD8  Var_55    H6   C13  N10  C9   -174.17  30.0  3
 YD8  Var_56    H7   C13  N10  C9    -55.79  30.0  3
 YD8  Var_57    H8   C13  N10  C9     65.39  30.0  3
 YD8  Var_58    H9   C22  C20  N21  -118.24  30.0  2
 YD8  Var_59    H10  C22  C20  N21     1.97  30.0  2
 YD8  Var_60    H11  C22  C20  N21   122.22  30.0  2
 YD8  Var_61    H12  C24  C23  C19  -167.82  30.0  3
 YD8  Var_62    H13  C24  C23  C19   -46.31  30.0  3
 YD8  Var_63    H14  C24  C23  C19    73.01  30.0  3
 YD8  Var_64    H12  C24  C23  O25    11.30  30.0  3
 YD8  Var_65    H13  C24  C23  O25   132.81  30.0  3
 YD8  Var_66    H14  C24  C23  O25  -107.87  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
 YD8  plan-1  C15  0.020
 YD8  plan-1  C17  0.020
 YD8  plan-1  C18  0.020
 YD8  plan-1  C19  0.020
 YD8  plan-1  C20  0.020
 YD8  plan-1  C22  0.020
 YD8  plan-1  C23  0.020
 YD8  plan-1  C26  0.020
 YD8  plan-1  N21  0.020
 YD8  plan-1  H27  0.020
 YD8  plan-2  C1   0.020
 YD8  plan-2  C15  0.020
 YD8  plan-2  C17  0.020
 YD8  plan-2  C2   0.020
 YD8  plan-2  C3   0.020
 YD8  plan-2  C4   0.020
 YD8  plan-2  C5   0.020
 YD8  plan-2  C6   0.020
 YD8  plan-2  N14  0.020
 YD8  plan-2  N16  0.020
 YD8  plan-2  N7   0.020
 YD8  plan-2  H1   0.020
 YD8  plan-2  H18  0.020
 YD8  plan-2  H19  0.020
 YD8  plan-2  H25  0.020
 YD8  plan-3  C19  0.020
 YD8  plan-3  C23  0.020
 YD8  plan-3  C24  0.020
 YD8  plan-3  O25  0.020

