# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 29 21:22:20 2022
#   Inital geometry file: a 138 line input string
#   Ligand name: (~{Z})-~{N}-(2-hydroxyethyl)octadec-9-enamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCC\C=C/CCCCCCCC(=O)NCCO
#
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
 5YM  5YM  "(Z)-N-(2-hydroxyethyl)octadec-9-enamide"  ligand  62  23  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_5YM
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
 5YM  C13  C  CH2   0  -0.412  17.2208  12.4714  25.6194
 5YM  C12  C  CH2   0  -0.412  16.0688  11.5180  25.3317
 5YM  C11  C  CH2   0  -0.487  15.3261  11.8587  24.0388
 5YM  C10  C  C1    0  -0.209  14.2251  10.8876  23.7497
 5YM  C14  C  CH2   0  -0.412  17.9305  12.1728  26.9332
 5YM  C15  C  CH2   0  -0.413  19.1410  13.0638  27.1768
 5YM  C21  C  CH2   0  -0.326  23.6696  12.6521  31.3028
 5YM  C16  C  CH2   0  -0.417  19.8111  12.7951  28.5172
 5YM  C17  C  CH2   0  -0.557  21.0660  13.6410  28.7211
 5YM  C18  C  C     0   0.537  21.6705  13.4188  30.0900
 5YM  C22  C  CH2   0  -0.153  24.5606  13.8052  31.7206
 5YM  C01  C  CH3   0  -0.657  18.5857   3.2286  18.1138
 5YM  C02  C  CH2   0  -0.422  17.8723   4.5600  18.3058
 5YM  C03  C  CH2   0  -0.411  17.1720   4.6611  19.6563
 5YM  C04  C  CH2   0  -0.427  16.4033   5.9620  19.8761
 5YM  C05  C  CH2   0  -0.425  17.2918   7.1950  20.0094
 5YM  C06  C  CH2   0  -0.418  16.5228   8.5074  20.1337
 5YM  C07  C  CH2   0  -0.417  15.6756   8.6359  21.3939
 5YM  C08  C  CH2   0  -0.486  14.9921  10.0014  21.4936
 5YM  C09  C  C1    0  -0.214  14.0870  10.1036  22.6809
 5YM  N20  N  NH1   0  -0.621  22.9181  12.9184  30.0985
 5YM  O19  O  O     0  -0.502  21.0417  13.6586  31.1133
 5YM  O23  O  OH1   0  -0.668  25.5052  14.0313  30.6991
 5YM  H1   H  HCH2  0   0.209  17.9417  12.4208  24.7962
 5YM  H2   H  HCH2  0   0.209  16.8486  13.5017  25.6342
 5YM  H3   H  HCH2  0   0.212  15.3643  11.5299  26.1699
 5YM  H4   H  HCH2  0   0.215  16.4516  10.4943  25.2695
 5YM  H5   H  HCH2  0   0.228  16.0404  11.9053  23.2138
 5YM  H6   H  HCH2  0   0.226  14.9043  12.8655  24.1353
 5YM  H7   H  H     0   0.224  13.4657  10.8127  24.5245
 5YM  H8   H  HCH2  0   0.209  17.2231  12.2847  27.7618
 5YM  H9   H  HCH2  0   0.208  18.2479  11.1243  26.9449
 5YM  H10  H  HCH2  0   0.211  19.8652  12.9177  26.3683
 5YM  H11  H  HCH2  0   0.212  18.8390  14.1157  27.1289
 5YM  H12  H  HCH2  0   0.249  22.9780  12.4260  32.1132
 5YM  H13  H  HCH2  0   0.250  24.2752  11.7587  31.1385
 5YM  H14  H  HCH2  0   0.224  19.1016  12.9924  29.3245
 5YM  H15  H  HCH2  0   0.222  20.0739  11.7347  28.5864
 5YM  H16  H  HCH2  0   0.243  21.7863  13.4298  27.9272
 5YM  H17  H  HCH2  0   0.254  20.8082  14.7009  28.6390
 5YM  H18  H  HCH2  0   0.199  25.0401  13.5423  32.6726
 5YM  H19  H  HCH2  0   0.200  23.9412  14.6914  31.9064
 5YM  H20  H  HCH3  0   0.224  19.0679   3.1690  17.1373
 5YM  H21  H  HCH3  0   0.215  19.3578   3.0823  18.8715
 5YM  H22  H  HCH3  0   0.214  17.8891   2.3916  18.1898
 5YM  H23  H  HCH2  0   0.214  18.5958   5.3718  18.1921
 5YM  H24  H  HCH2  0   0.208  17.1342   4.6994  17.5095
 5YM  H25  H  HCH2  0   0.214  16.4776   3.8201  19.7518
 5YM  H26  H  HCH2  0   0.204  17.9078   4.5336  20.4585
 5YM  H27  H  HCH2  0   0.222  15.7906   5.8567  20.7758
 5YM  H28  H  HCH2  0   0.203  15.6987   6.1117  19.0496
 5YM  H29  H  HCH2  0   0.221  17.9515   7.2678  19.1400
 5YM  H30  H  HCH2  0   0.205  17.9502   7.0720  20.8768
 5YM  H31  H  HCH2  0   0.216  17.2360   9.3374  20.1051
 5YM  H32  H  HCH2  0   0.207  15.8812   8.6324  19.2541
 5YM  H33  H  HCH2  0   0.218  14.9126   7.8523  21.4221
 5YM  H34  H  HCH2  0   0.212  16.3049   8.4820  22.2768
 5YM  H35  H  HCH2  0   0.228  15.7517  10.7861  21.5033
 5YM  H36  H  HCH2  0   0.226  14.4014  10.1599  20.5843
 5YM  H37  H  H     0   0.224  13.2266   9.4391  22.6582
 5YM  H38  H  HNH1  0   0.398  23.3890  12.7886  29.2187
 5YM  H39  H  HOH1  0   0.453  26.0050  14.8225  30.9173

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
 5YM  C01  C02  single  1.523  0.020  1.523
 5YM  C05  C06  single  1.526  0.020  1.526
 5YM  C05  C04  single  1.526  0.020  1.526
 5YM  C06  C07  single  1.524  0.020  1.524
 5YM  C02  C03  single  1.525  0.020  1.525
 5YM  C03  C04  single  1.527  0.020  1.527
 5YM  C07  C08  single  1.530  0.020  1.530
 5YM  C08  C09  single  1.496  0.020  1.496
 5YM  C09  C10  double  1.333  0.020  1.333
 5YM  C11  C10  single  1.496  0.020  1.496
 5YM  C11  C12  single  1.529  0.020  1.529
 5YM  C12  C13  single  1.523  0.020  1.523
 5YM  C13  C14  single  1.523  0.020  1.523
 5YM  C14  C15  single  1.523  0.020  1.523
 5YM  C15  C16  single  1.522  0.020  1.522
 5YM  C17  C16  single  1.527  0.020  1.527
 5YM  C17  C18  single  1.513  0.020  1.513
 5YM  C18  N20  single  1.344  0.020  1.344
 5YM  C18  O19  double  1.225  0.020  1.225
 5YM  O23  C22  single  1.410  0.020  1.410
 5YM  N20  C21  single  1.444  0.020  1.444
 5YM  C22  C21  single  1.516  0.020  1.516
 5YM  C13  H1   single  0.970  0.020  1.090
 5YM  C13  H2   single  0.970  0.020  1.090
 5YM  C12  H3   single  0.970  0.020  1.090
 5YM  C12  H4   single  0.970  0.020  1.090
 5YM  C11  H5   single  0.970  0.020  1.090
 5YM  C11  H6   single  0.970  0.020  1.090
 5YM  C10  H7   single  0.930  0.020  1.080
 5YM  C14  H8   single  0.970  0.020  1.090
 5YM  C14  H9   single  0.970  0.020  1.090
 5YM  C15  H10  single  0.970  0.020  1.090
 5YM  C15  H11  single  0.970  0.020  1.090
 5YM  C21  H12  single  0.970  0.020  1.090
 5YM  C21  H13  single  0.970  0.020  1.090
 5YM  C16  H14  single  0.970  0.020  1.090
 5YM  C16  H15  single  0.970  0.020  1.090
 5YM  C17  H16  single  0.970  0.020  1.090
 5YM  C17  H17  single  0.970  0.020  1.090
 5YM  C22  H18  single  0.970  0.020  1.090
 5YM  C22  H19  single  0.970  0.020  1.090
 5YM  C01  H20  single  0.970  0.020  1.090
 5YM  C01  H21  single  0.970  0.020  1.090
 5YM  C01  H22  single  0.970  0.020  1.090
 5YM  C02  H23  single  0.970  0.020  1.090
 5YM  C02  H24  single  0.970  0.020  1.090
 5YM  C03  H25  single  0.970  0.020  1.090
 5YM  C03  H26  single  0.970  0.020  1.090
 5YM  C04  H27  single  0.970  0.020  1.090
 5YM  C04  H28  single  0.970  0.020  1.090
 5YM  C05  H29  single  0.970  0.020  1.090
 5YM  C05  H30  single  0.970  0.020  1.090
 5YM  C06  H31  single  0.970  0.020  1.090
 5YM  C06  H32  single  0.970  0.020  1.090
 5YM  C07  H33  single  0.970  0.020  1.090
 5YM  C07  H34  single  0.970  0.020  1.090
 5YM  C08  H35  single  0.970  0.020  1.090
 5YM  C08  H36  single  0.970  0.020  1.090
 5YM  C09  H37  single  0.930  0.020  1.080
 5YM  N20  H38  single  0.860  0.020  1.020
 5YM  O23  H39  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
 5YM  H2   C13  H1   106.09  3.000
 5YM  H2   C13  C14  109.34  3.000
 5YM  H1   C13  C14  109.43  3.000
 5YM  H2   C13  C12  109.53  3.000
 5YM  H1   C13  C12  109.09  3.000
 5YM  C14  C13  C12  113.13  3.000
 5YM  H4   C12  H3   106.18  3.000
 5YM  H4   C12  C11  109.27  3.000
 5YM  H3   C12  C11  109.40  3.000
 5YM  H4   C12  C13  109.37  3.000
 5YM  H3   C12  C13  109.59  3.000
 5YM  C11  C12  C13  112.81  3.000
 5YM  H6   C11  H5   106.20  3.000
 5YM  H6   C11  C10  109.28  3.000
 5YM  H5   C11  C10  111.28  3.000
 5YM  H6   C11  C12  108.49  3.000
 5YM  H5   C11  C12  109.29  3.000
 5YM  C10  C11  C12  112.09  3.000
 5YM  H7   C10  C09  117.29  3.000
 5YM  H7   C10  C11  114.89  3.000
 5YM  C09  C10  C11  127.81  3.000
 5YM  H9   C14  H8   106.07  3.000
 5YM  H9   C14  C15  109.15  3.000
 5YM  H8   C14  C15  109.43  3.000
 5YM  H9   C14  C13  109.39  3.000
 5YM  H8   C14  C13  109.37  3.000
 5YM  C15  C14  C13  113.19  3.000
 5YM  H11  C15  H10  106.15  3.000
 5YM  H11  C15  C16  109.23  3.000
 5YM  H10  C15  C16  109.60  3.000
 5YM  H11  C15  C14  109.62  3.000
 5YM  H10  C15  C14  109.23  3.000
 5YM  C16  C15  C14  112.79  3.000
 5YM  H13  C21  H12  107.12  3.000
 5YM  H13  C21  N20  108.30  3.000
 5YM  H12  C21  N20  109.16  3.000
 5YM  H13  C21  C22  109.75  3.000
 5YM  H12  C21  C22  109.03  3.000
 5YM  N20  C21  C22  113.29  3.000
 5YM  H15  C16  H14  106.51  3.000
 5YM  H15  C16  C17  109.32  3.000
 5YM  H14  C16  C17  109.57  3.000
 5YM  H15  C16  C15  109.41  3.000
 5YM  H14  C16  C15  109.44  3.000
 5YM  C17  C16  C15  112.42  3.000
 5YM  H17  C17  H16  106.75  3.000
 5YM  H17  C17  C18  107.72  3.000
 5YM  H16  C17  C18  111.45  3.000
 5YM  H17  C17  C16  109.45  3.000
 5YM  H16  C17  C16  109.73  3.000
 5YM  C18  C17  C16  111.58  3.000
 5YM  O19  C18  N20  122.96  3.000
 5YM  O19  C18  C17  121.48  3.000
 5YM  N20  C18  C17  115.54  3.000
 5YM  H19  C22  H18  107.05  3.000
 5YM  H19  C22  O23  111.81  3.000
 5YM  H18  C22  O23  111.97  3.000
 5YM  H19  C22  C21  109.23  3.000
 5YM  H18  C22  C21  108.27  3.000
 5YM  O23  C22  C21  108.43  3.000
 5YM  H22  C01  H21  107.47  3.000
 5YM  H22  C01  H20  107.61  3.000
 5YM  H21  C01  H20  107.55  3.000
 5YM  H22  C01  C02  111.26  3.000
 5YM  H21  C01  C02  111.16  3.000
 5YM  H20  C01  C02  111.58  3.000
 5YM  H24  C02  H23  106.03  3.000
 5YM  H24  C02  C03  109.03  3.000
 5YM  H23  C02  C03  110.29  3.000
 5YM  H24  C02  C01  109.60  3.000
 5YM  H23  C02  C01  109.03  3.000
 5YM  C03  C02  C01  112.64  3.000
 5YM  H26  C03  H25  105.82  3.000
 5YM  H26  C03  C04  109.37  3.000
 5YM  H25  C03  C04  108.82  3.000
 5YM  H26  C03  C02  109.40  3.000
 5YM  H25  C03  C02  108.52  3.000
 5YM  C04  C03  C02  114.54  3.000
 5YM  H28  C04  H27  105.86  3.000
 5YM  H28  C04  C05  109.26  3.000
 5YM  H27  C04  C05  109.41  3.000
 5YM  H28  C04  C03  109.35  3.000
 5YM  H27  C04  C03  108.57  3.000
 5YM  C05  C04  C03  114.07  3.000
 5YM  H30  C05  H29  105.92  3.000
 5YM  H30  C05  C06  109.56  3.000
 5YM  H29  C05  C06  108.14  3.000
 5YM  H30  C05  C04  109.17  3.000
 5YM  H29  C05  C04  109.61  3.000
 5YM  C06  C05  C04  114.12  3.000
 5YM  H32  C06  H31  105.91  3.000
 5YM  H32  C06  C07  109.18  3.000
 5YM  H31  C06  C07  108.65  3.000
 5YM  H32  C06  C05  109.13  3.000
 5YM  H31  C06  C05  108.76  3.000
 5YM  C07  C06  C05  114.83  3.000
 5YM  H34  C07  H33  106.23  3.000
 5YM  H34  C07  C08  109.24  3.000
 5YM  H33  C07  C08  109.02  3.000
 5YM  H34  C07  C06  109.60  3.000
 5YM  H33  C07  C06  110.40  3.000
 5YM  C08  C07  C06  112.17  3.000
 5YM  H36  C08  H35  106.16  3.000
 5YM  H36  C08  C09  108.81  3.000
 5YM  H35  C08  C09  111.38  3.000
 5YM  H36  C08  C07  108.41  3.000
 5YM  H35  C08  C07  109.33  3.000
 5YM  C09  C08  C07  112.51  3.000
 5YM  H37  C09  C08  114.85  3.000
 5YM  H37  C09  C10  117.27  3.000
 5YM  C08  C09  C10  127.87  3.000
 5YM  H38  N20  C18  118.48  3.000
 5YM  H38  N20  C21  117.50  3.000
 5YM  C18  N20  C21  123.83  3.000
 5YM  H39  O23  C22  108.42  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
 5YM  CONST_01  C17  C18  N20  C21   180.00   0.0  0
 5YM  CONST_02  O19  C18  N20  C21     0.00   0.0  0
 5YM  CONST_03  H38  N20  C18  C17     0.00   0.0  0
 5YM  CONST_04  H38  N20  C18  O19   180.00   0.0  0
 5YM  Var_01    C08  C09  C10  C11    -0.46   0.0  2
 5YM  Var_02    C10  C11  C12  C13   178.23  30.0  1
 5YM  Var_03    C16  C15  C14  C13   177.74  30.0  3
 5YM  Var_04    C09  C10  C11  C12  -120.06  30.0  3
 5YM  Var_05    C15  C14  C13  C12   176.06  30.0  3
 5YM  Var_06    C14  C13  C12  C11   177.70  30.0  3
 5YM  Var_07    C07  C08  C09  C10   113.93  30.0  1
 5YM  Var_08    C17  C16  C15  C14   176.99  30.0  3
 5YM  Var_09    C18  C17  C16  C15   176.67  30.0  1
 5YM  Var_10    N20  C18  C17  C16   118.37  30.0  3
 5YM  Var_11    O19  C18  C17  C16   -60.22  30.0  3
 5YM  Var_12    C22  C21  N20  C18   -93.30  30.0  3
 5YM  Var_13    C04  C03  C02  C01  -178.08  30.0  3
 5YM  Var_14    C05  C04  C03  C02   -68.39  30.0  3
 5YM  Var_15    C06  C05  C04  C03   176.04  30.0  2
 5YM  Var_16    C07  C06  C05  C04    64.62  30.0  3
 5YM  Var_17    C08  C07  C06  C05   176.92  30.0  3
 5YM  Var_18    C09  C08  C07  C06   176.21  30.0  3
 5YM  Var_19    O23  C22  C21  N20   -61.92  30.0  1
 5YM  Var_20    H37  C09  C10  C11   178.46   0.0  2
 5YM  Var_21    H7   C10  C09  C08  -179.19   0.0  2
 5YM  Var_22    H5   C11  C12  C13    54.37  30.0  1
 5YM  Var_23    H6   C11  C12  C13   -61.02  30.0  1
 5YM  Var_24    H10  C15  C14  C13   -60.12  30.0  3
 5YM  Var_25    H11  C15  C14  C13    55.79  30.0  3
 5YM  Var_26    H7   C10  C11  C12    58.69  30.0  3
 5YM  Var_27    H8   C14  C13  C12   -61.65  30.0  3
 5YM  Var_28    H9   C14  C13  C12    54.12  30.0  3
 5YM  Var_29    H1   C13  C12  C11   -60.26  30.0  3
 5YM  Var_30    H2   C13  C12  C11    55.46  30.0  3
 5YM  Var_31    H35  C08  C09  C10    -9.23  30.0  1
 5YM  Var_32    H36  C08  C09  C10  -125.91  30.0  1
 5YM  Var_33    H3   C12  C11  C10   -59.51  30.0  3
 5YM  Var_34    H4   C12  C11  C10    56.34  30.0  3
 5YM  Var_35    H3   C12  C13  C14    55.55  30.0  2
 5YM  Var_36    H4   C12  C13  C14   -60.47  30.0  2
 5YM  Var_37    H14  C16  C15  C14   -61.02  30.0  3
 5YM  Var_38    H15  C16  C15  C14    55.33  30.0  3
 5YM  Var_39    H1   C13  C14  C15    54.22  30.0  1
 5YM  Var_40    H2   C13  C14  C15   -61.58  30.0  1
 5YM  Var_41    H16  C17  C16  C15   -59.30  30.0  1
 5YM  Var_42    H17  C17  C16  C15    57.53  30.0  1
 5YM  Var_43    H8   C14  C15  C16    55.49  30.0  2
 5YM  Var_44    H9   C14  C15  C16   -60.19  30.0  2
 5YM  Var_45    H10  C15  C16  C17    55.06  30.0  1
 5YM  Var_46    H11  C15  C16  C17   -60.85  30.0  1
 5YM  Var_47    H14  C16  C17  C18    54.75  30.0  3
 5YM  Var_48    H15  C16  C17  C18   -61.62  30.0  3
 5YM  Var_49    H12  C21  N20  C18    28.40  30.0  3
 5YM  Var_50    H13  C21  N20  C18   144.71  30.0  3
 5YM  Var_51    H38  N20  C21  C22    81.63  30.0  2
 5YM  Var_52    H25  C03  C02  C01   -56.28  30.0  3
 5YM  Var_53    H26  C03  C02  C01    58.73  30.0  3
 5YM  Var_54    H27  C04  C03  C02   169.34  30.0  3
 5YM  Var_55    H28  C04  C03  C02    54.28  30.0  3
 5YM  Var_56    H20  C01  C02  C03   179.16  30.0  3
 5YM  Var_57    H21  C01  C02  C03   -60.79  30.0  3
 5YM  Var_58    H22  C01  C02  C03    58.96  30.0  3
 5YM  Var_59    H29  C05  C04  C03    54.60  30.0  2
 5YM  Var_60    H30  C05  C04  C03   -61.00  30.0  2
 5YM  Var_61    H31  C06  C05  C04  -173.42  30.0  3
 5YM  Var_62    H32  C06  C05  C04   -58.32  30.0  3
 5YM  Var_63    H23  C02  C03  C04    59.86  30.0  1
 5YM  Var_64    H24  C02  C03  C04   -56.18  30.0  1
 5YM  Var_65    H33  C07  C06  C05   -61.28  30.0  3
 5YM  Var_66    H34  C07  C06  C05    55.39  30.0  3
 5YM  Var_67    H25  C03  C04  C05   169.98  30.0  1
 5YM  Var_68    H26  C03  C04  C05    54.82  30.0  1
 5YM  Var_69    H27  C04  C05  C06   -62.14  30.0  3
 5YM  Var_70    H28  C04  C05  C06    53.33  30.0  3
 5YM  Var_71    H35  C08  C07  C06   -59.49  30.0  3
 5YM  Var_72    H36  C08  C07  C06    55.83  30.0  3
 5YM  Var_73    H29  C05  C06  C07  -173.12  30.0  2
 5YM  Var_74    H30  C05  C06  C07   -58.12  30.0  2
 5YM  Var_75    H37  C09  C08  C07   -65.01  30.0  3
 5YM  Var_76    H31  C06  C07  C08    54.90  30.0  2
 5YM  Var_77    H32  C06  C07  C08   -60.17  30.0  2
 5YM  Var_78    H33  C07  C08  C09    53.62  30.0  1
 5YM  Var_79    H34  C07  C08  C09   -62.06  30.0  1
 5YM  Var_80    H5   C11  C10  C09     2.67  30.0  2
 5YM  Var_81    H6   C11  C10  C09   119.64  30.0  2
 5YM  Var_82    H16  C17  C18  N20    -4.69  30.0  1
 5YM  Var_83    H17  C17  C18  N20  -121.47  30.0  1
 5YM  Var_84    H18  C22  C21  N20   176.39  30.0  1
 5YM  Var_85    H19  C22  C21  N20    60.15  30.0  1
 5YM  Var_86    H16  C17  C18  O19   176.72  30.0  1
 5YM  Var_87    H17  C17  C18  O19    59.94  30.0  1
 5YM  Var_88    H12  C21  C22  O23   176.31  30.0  3
 5YM  Var_89    H13  C21  C22  O23    59.26  30.0  3
 5YM  Var_90    H37  C09  C10  H7     -0.27   0.0  2

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
 5YM  plan-1  C21  0.020
 5YM  plan-1  C17  0.020
 5YM  plan-1  C18  0.020
 5YM  plan-1  N20  0.020
 5YM  plan-1  O19  0.020
 5YM  plan-1  H38  0.020
 5YM  plan-2  C11  0.020
 5YM  plan-2  C10  0.020
 5YM  plan-2  C08  0.020
 5YM  plan-2  C09  0.020
 5YM  plan-2  H7   0.020
 5YM  plan-2  H37  0.020

