# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 30 08:39:19 2022
#   Inital geometry file: a 139 line input string
#   Ligand name: (~{R})-[4-(2-azanylhydrazinyl)phenyl]-[2-[2-(2-hexoxyethoxy)ethoxy]ethylamino]methanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCOCCOCCOCCN[C@H](O)c1ccc(NNN)cc1
#
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
 8MS  8MS  "(R)-[4-(2-azanylhydrazinyl)phenyl]-[2-[2-(2-hexoxyethoxy)ethoxy]ethylamino]methanol"
  ligand  63  27  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_8MS
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
 8MS  C10  C  CH1   0   0.167  33.6569  20.5335  -17.7017
 8MS  C13  C  CH2   0  -0.154  30.7891  18.7565  -16.0323
 8MS  C17  C  CH2   0  -0.181  28.8983  16.5940  -18.2980
 8MS  C20  C  CH2   0  -0.204  29.5065  15.0715  -20.8307
 8MS  C22  C  CH2   0  -0.155  28.1808  13.3931  -21.8994
 8MS  C24  C  CH2   0  -0.427  26.8286  11.3120  -21.4317
 8MS  C26  C  CH2   0  -0.424  25.5097   9.1579  -21.0059
 8MS  C01  C  CR16  0  -0.327  32.9128  21.2494  -21.3635
 8MS  C02  C  CR6   0   0.325  33.7113  22.3650  -21.6403
 8MS  C03  C  CR16  0  -0.303  34.4825  22.8900  -20.6029
 8MS  C04  C  CR16  0  -0.292  34.4611  22.3083  -19.3426
 8MS  C05  C  CR6   0  -0.012  33.6692  21.2001  -19.0613
 8MS  C06  C  CR16  0  -0.271  32.8979  20.6827  -20.1019
 8MS  C16  C  CH2   0  -0.162  29.2045  17.3566  -17.0340
 8MS  C19  C  CH2   0  -0.196  29.4521  14.5641  -19.3879
 8MS  C23  C  CH2   0  -0.448  28.1645  12.0202  -21.2442
 8MS  C25  C  CH2   0  -0.413  26.8034   9.9343  -20.7788
 8MS  C27  C  CH3   0  -0.664  24.2855   9.7940  -20.3604
 8MS  N07  N  NH1   0  -0.547  33.7503  22.8678  -22.9317
 8MS  N08  N  NH1   0  -0.356  34.2127  24.1617  -23.0980
 8MS  N09  N  NH2   0  -0.670  33.2063  25.1271  -22.8940
 8MS  N11  N  NH1   0  -0.601  32.3254  20.1078  -17.3831
 8MS  O14  O  OH1   0  -0.670  34.2341  21.4263  -16.7679
 8MS  O15  O  O2    0  -0.478  30.4754  17.9428  -17.1325
 8MS  O18  O  O2    0  -0.482  29.8233  15.5425  -18.4495
 8MS  O21  O  O2    0  -0.489  29.4338  14.0392  -21.7813
 8MS  H1   H  HCH1  0   0.217  34.2677  19.6201  -17.7468
 8MS  H2   H  HCH2  0   0.198  30.0663  19.5821  -15.9419
 8MS  H3   H  HCH2  0   0.205  30.7358  18.1899  -15.0918
 8MS  H4   H  HCH2  0   0.210  28.9217  17.2804  -19.1541
 8MS  H5   H  HCH2  0   0.207  27.8718  16.2088  -18.2236
 8MS  H6   H  HCH2  0   0.229  30.4643  15.5745  -20.9893
 8MS  H7   H  HCH2  0   0.205  28.7162  15.8143  -21.0070
 8MS  H8   H  HCH2  0   0.202  27.3778  14.0168  -21.4843
 8MS  H9   H  HCH2  0   0.218  27.9688  13.2808  -22.9679
 8MS  H10  H  HCH2  0   0.210  26.6140  11.2077  -22.5011
 8MS  H11  H  HCH2  0   0.217  26.0298  11.9369  -21.0204
 8MS  H12  H  HCH2  0   0.219  25.6333   8.1452  -20.6127
 8MS  H13  H  HCH2  0   0.209  25.3406   9.0453  -22.0814
 8MS  H14  H  HCR6  0   0.248  32.2962  20.8238  -22.1475
 8MS  H15  H  HCR6  0   0.247  35.1058  23.7554  -20.7785
 8MS  H16  H  HCR6  0   0.242  35.0804  22.7437  -18.5705
 8MS  H17  H  HCR6  0   0.240  32.2628  19.8252  -19.9200
 8MS  H18  H  HCH2  0   0.229  32.9006  18.4800  -16.2360
 8MS  H19  H  HCH2  0   0.206  32.4206  19.8568  -15.2561
 8MS  H20  H  HCH2  0   0.202  28.4233  18.1190  -16.9017
 8MS  H21  H  HCH2  0   0.201  29.1444  16.6856  -16.1646
 8MS  H22  H  HCH2  0   0.201  28.4505  14.1726  -19.1565
 8MS  H23  H  HCH2  0   0.232  30.1605  13.7396  -19.2751
 8MS  H24  H  HCH2  0   0.219  28.3769  12.1123  -20.1750
 8MS  H25  H  HCH2  0   0.219  28.9671  11.4097  -21.6696
 8MS  H26  H  HCH2  0   0.207  26.9784  10.0414  -19.7026
 8MS  H27  H  HCH2  0   0.216  27.6431   9.3477  -21.1645
 8MS  H28  H  HCH3  0   0.226  23.3984   9.1760  -20.5035
 8MS  H29  H  HCH3  0   0.214  24.4301   9.9191  -19.2852
 8MS  H30  H  HCH3  0   0.220  24.0664  10.7769  -20.7789
 8MS  H31  H  HNH1  0   0.361  32.9315  22.6352  -23.4837
 8MS  H32  H  HNH1  0   0.368  34.6019  24.2199  -24.0301
 8MS  H33  H  HNH2  0   0.359  33.6484  25.9686  -22.5500
 8MS  H34  H  HNH2  0   0.346  32.7431  25.3629  -23.7656
 8MS  H35  H  HNH1  0   0.340  31.6961  20.9032  -17.3628
 8MS  H37  H  HOH1  0   0.454  34.5520  20.9218  -16.0132
 8MS  C12  C  CH2   0  -0.306  32.1894  19.3105  -16.1816

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
 8MS  N09  N08  single    1.409  0.020  1.409
 8MS  N08  N07  single    1.384  0.020  1.384
 8MS  N07  C02  single    1.386  0.020  1.386
 8MS  C26  C27  single    1.523  0.020  1.523
 8MS  C26  C25  single    1.526  0.020  1.526
 8MS  C02  C01  aromatic  1.399  0.020  1.399
 8MS  C02  C03  aromatic  1.395  0.020  1.395
 8MS  C25  C24  single    1.525  0.020  1.525
 8MS  C24  C23  single    1.524  0.020  1.524
 8MS  C01  C06  aromatic  1.383  0.020  1.383
 8MS  C22  O21  single    1.415  0.020  1.415
 8MS  C22  C23  single    1.521  0.020  1.521
 8MS  O21  C20  single    1.405  0.020  1.405
 8MS  C03  C04  aromatic  1.388  0.020  1.388
 8MS  C20  C19  single    1.530  0.020  1.530
 8MS  C06  C05  aromatic  1.395  0.020  1.395
 8MS  C04  C05  aromatic  1.391  0.020  1.391
 8MS  C05  C10  single    1.514  0.020  1.514
 8MS  C19  O18  single    1.406  0.020  1.406
 8MS  O18  C17  single    1.409  0.020  1.409
 8MS  C10  N11  single    1.434  0.020  1.434
 8MS  C10  O14  single    1.415  0.020  1.415
 8MS  C17  C16  single    1.508  0.020  1.508
 8MS  N11  C12  single    1.448  0.020  1.448
 8MS  O15  C16  single    1.403  0.020  1.403
 8MS  O15  C13  single    1.404  0.020  1.404
 8MS  C12  C13  single    1.513  0.020  1.513
 8MS  C10  H1   single    0.970  0.020  1.090
 8MS  C13  H2   single    0.970  0.020  1.090
 8MS  C13  H3   single    0.970  0.020  1.090
 8MS  C17  H4   single    0.970  0.020  1.090
 8MS  C17  H5   single    0.970  0.020  1.090
 8MS  C20  H6   single    0.970  0.020  1.090
 8MS  C20  H7   single    0.970  0.020  1.090
 8MS  C22  H8   single    0.970  0.020  1.090
 8MS  C22  H9   single    0.970  0.020  1.090
 8MS  C24  H10  single    0.970  0.020  1.090
 8MS  C24  H11  single    0.970  0.020  1.090
 8MS  C26  H12  single    0.970  0.020  1.090
 8MS  C26  H13  single    0.970  0.020  1.090
 8MS  C01  H14  single    0.930  0.020  1.080
 8MS  C03  H15  single    0.930  0.020  1.080
 8MS  C04  H16  single    0.930  0.020  1.080
 8MS  C06  H17  single    0.930  0.020  1.080
 8MS  C12  H18  single    0.970  0.020  1.090
 8MS  C12  H19  single    0.970  0.020  1.090
 8MS  C16  H20  single    0.970  0.020  1.090
 8MS  C16  H21  single    0.970  0.020  1.090
 8MS  C19  H22  single    0.970  0.020  1.090
 8MS  C19  H23  single    0.970  0.020  1.090
 8MS  C23  H24  single    0.970  0.020  1.090
 8MS  C23  H25  single    0.970  0.020  1.090
 8MS  C25  H26  single    0.970  0.020  1.090
 8MS  C25  H27  single    0.970  0.020  1.090
 8MS  C27  H28  single    0.970  0.020  1.090
 8MS  C27  H29  single    0.970  0.020  1.090
 8MS  C27  H30  single    0.970  0.020  1.090
 8MS  N07  H31  single    0.890  0.020  1.040
 8MS  N08  H32  single    0.890  0.020  1.040
 8MS  N09  H33  single    0.890  0.020  1.040
 8MS  N09  H34  single    0.890  0.020  1.040
 8MS  N11  H35  single    0.890  0.020  1.040
 8MS  O14  H37  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
 8MS  H1   C10  O14  108.94  3.000
 8MS  H1   C10  N11  106.16  3.000
 8MS  O14  C10  N11  114.80  3.000
 8MS  H1   C10  C05  108.92  3.000
 8MS  O14  C10  C05  108.14  3.000
 8MS  N11  C10  C05  109.74  3.000
 8MS  H3   C13  H2   106.52  3.000
 8MS  H3   C13  O15  111.15  3.000
 8MS  H2   C13  O15  110.62  3.000
 8MS  H3   C13  C12  108.54  3.000
 8MS  H2   C13  C12  109.95  3.000
 8MS  O15  C13  C12  109.98  3.000
 8MS  H5   C17  H4   106.97  3.000
 8MS  H5   C17  O18  111.04  3.000
 8MS  H4   C17  O18  111.65  3.000
 8MS  H5   C17  C16  108.07  3.000
 8MS  H4   C17  C16  109.47  3.000
 8MS  O18  C17  C16  109.53  3.000
 8MS  H7   C20  H6   107.21  3.000
 8MS  H7   C20  O21  110.54  3.000
 8MS  H6   C20  O21  106.57  3.000
 8MS  H7   C20  C19  110.48  3.000
 8MS  H6   C20  C19  108.69  3.000
 8MS  O21  C20  C19  113.10  3.000
 8MS  H9   C22  H8   106.59  3.000
 8MS  H9   C22  O21  107.44  3.000
 8MS  H8   C22  O21  110.89  3.000
 8MS  H9   C22  C23  109.00  3.000
 8MS  H8   C22  C23  109.99  3.000
 8MS  O21  C22  C23  112.69  3.000
 8MS  H11  C24  H10  106.15  3.000
 8MS  H11  C24  C25  110.06  3.000
 8MS  H10  C24  C25  109.19  3.000
 8MS  H11  C24  C23  109.17  3.000
 8MS  H10  C24  C23  109.64  3.000
 8MS  C25  C24  C23  112.44  3.000
 8MS  H13  C26  H12  106.00  3.000
 8MS  H13  C26  C27  109.59  3.000
 8MS  H12  C26  C27  108.98  3.000
 8MS  H13  C26  C25  109.25  3.000
 8MS  H12  C26  C25  108.78  3.000
 8MS  C27  C26  C25  113.94  3.000
 8MS  H14  C01  C06  119.50  3.000
 8MS  H14  C01  C02  119.62  3.000
 8MS  C06  C01  C02  120.87  3.000
 8MS  N07  C02  C03  122.72  3.000
 8MS  C03  C02  C01  117.93  3.000
 8MS  N07  C02  C01  119.30  3.000
 8MS  H15  C03  C04  119.46  3.000
 8MS  H15  C03  C02  119.96  3.000
 8MS  C04  C03  C02  120.58  3.000
 8MS  H16  C04  C05  120.17  3.000
 8MS  H16  C04  C03  118.07  3.000
 8MS  C05  C04  C03  121.76  3.000
 8MS  C06  C05  C04  117.35  3.000
 8MS  C04  C05  C10  122.48  3.000
 8MS  C06  C05  C10  120.14  3.000
 8MS  H17  C06  C05  119.53  3.000
 8MS  H17  C06  C01  118.96  3.000
 8MS  C05  C06  C01  121.51  3.000
 8MS  H21  C16  H20  106.80  3.000
 8MS  H21  C16  O15  111.09  3.000
 8MS  H20  C16  O15  111.24  3.000
 8MS  H21  C16  C17  110.06  3.000
 8MS  H20  C16  C17  107.90  3.000
 8MS  O15  C16  C17  109.66  3.000
 8MS  H23  C19  H22  107.45  3.000
 8MS  H23  C19  O18  106.57  3.000
 8MS  H22  C19  O18  110.35  3.000
 8MS  H23  C19  C20  108.93  3.000
 8MS  H22  C19  C20  110.41  3.000
 8MS  O18  C19  C20  112.91  3.000
 8MS  H25  C23  H24  106.53  3.000
 8MS  H25  C23  C24  109.63  3.000
 8MS  H24  C23  C24  109.25  3.000
 8MS  H25  C23  C22  109.16  3.000
 8MS  H24  C23  C22  110.05  3.000
 8MS  C24  C23  C22  112.07  3.000
 8MS  H27  C25  H26  106.02  3.000
 8MS  H27  C25  C26  108.99  3.000
 8MS  H26  C25  C26  109.35  3.000
 8MS  H27  C25  C24  108.70  3.000
 8MS  H26  C25  C24  109.25  3.000
 8MS  C26  C25  C24  114.21  3.000
 8MS  H30  C27  H29  107.53  3.000
 8MS  H30  C27  H28  107.28  3.000
 8MS  H29  C27  H28  107.57  3.000
 8MS  H30  C27  C26  112.04  3.000
 8MS  H29  C27  C26  111.02  3.000
 8MS  H28  C27  C26  111.19  3.000
 8MS  H31  N07  N08  114.74  3.000
 8MS  H31  N07  C02  113.64  3.000
 8MS  N08  N07  C02  117.41  3.000
 8MS  H32  N08  N09  111.63  3.000
 8MS  H32  N08  N07  107.03  3.000
 8MS  N09  N08  N07  112.61  3.000
 8MS  H34  N09  H33  107.37  3.000
 8MS  H34  N09  N08  111.15  3.000
 8MS  H33  N09  N08  107.89  3.000
 8MS  H35  N11  C12  110.91  3.000
 8MS  H35  N11  C10  110.35  3.000
 8MS  C12  N11  C10  115.78  3.000
 8MS  H37  O14  C10  108.76  3.000
 8MS  C16  O15  C13  112.93  3.000
 8MS  C19  O18  C17  114.71  3.000
 8MS  C22  O21  C20  115.97  3.000
 8MS  H19  C12  H18  106.39  3.000
 8MS  H19  C12  N11  113.90  3.000
 8MS  H18  C12  N11  108.39  3.000
 8MS  H19  C12  C13  107.07  3.000
 8MS  H18  C12  C13  109.17  3.000
 8MS  N11  C12  C13  111.73  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
 8MS  CONST_01  C04  C03  C02  C01     0.00   0.0  0
 8MS  CONST_02  C04  C05  C06  C01     0.00   0.0  0
 8MS  CONST_03  C05  C06  C01  C02     0.00   0.0  0
 8MS  CONST_04  C05  C04  C03  C02     0.00   0.0  0
 8MS  CONST_05  C06  C01  C02  C03     0.00   0.0  0
 8MS  CONST_06  C06  C05  C04  C03     0.00   0.0  0
 8MS  CONST_07  C01  C06  C05  C10   180.00   0.0  0
 8MS  CONST_08  C03  C04  C05  C10   180.00   0.0  0
 8MS  CONST_09  N07  C02  C03  C04   180.00   0.0  0
 8MS  CONST_10  N07  C02  C01  C06   180.00   0.0  0
 8MS  CONST_11  H15  C03  C02  C01   180.00   0.0  0
 8MS  CONST_12  H17  C06  C01  C02   180.00   0.0  0
 8MS  CONST_13  H16  C04  C03  C02   180.00   0.0  0
 8MS  CONST_14  H14  C01  C02  C03   180.00   0.0  0
 8MS  CONST_15  H17  C06  C05  C04   180.00   0.0  0
 8MS  CONST_16  H14  C01  C06  C05   180.00   0.0  0
 8MS  CONST_17  H15  C03  C04  C05   180.00   0.0  0
 8MS  CONST_18  H16  C04  C05  C06   180.00   0.0  0
 8MS  Var_01    C13  C12  N11  C10  -172.31  30.0  3
 8MS  Var_02    C17  C16  O15  C13   175.39  30.0  3
 8MS  Var_03    C20  C19  O18  C17    70.05  30.0  1
 8MS  Var_04    C23  C22  O21  C20  -104.19  30.0  1
 8MS  Var_05    C19  C20  O21  C22    70.51  30.0  3
 8MS  Var_06    C25  C24  C23  C22   179.96  30.0  1
 8MS  Var_07    C27  C26  C25  C24   -65.25  30.0  1
 8MS  Var_08    O21  C22  C23  C24  -177.52  30.0  1
 8MS  Var_09    C23  C24  C25  C26  -176.88  30.0  3
 8MS  Var_10    C16  O15  C13  C12   177.85  30.0  1
 8MS  Var_11    C19  O18  C17  C16   164.67  30.0  1
 8MS  Var_12    O15  C13  C12  N11    60.00  30.0  3
 8MS  Var_13    O18  C17  C16  O15    63.00  30.0  2
 8MS  Var_14    O21  C20  C19  O18   166.53  30.0  1
 8MS  Var_15    H18  C12  N11  C10   -51.98  30.0  3
 8MS  Var_16    H19  C12  N11  C10    66.22  30.0  3
 8MS  Var_17    H20  C16  O15  C13    56.12  30.0  3
 8MS  Var_18    H21  C16  O15  C13   -62.72  30.0  3
 8MS  Var_19    H35  N11  C12  C13    60.97  30.0  1
 8MS  Var_20    H22  C19  O18  C17   -54.04  30.0  1
 8MS  Var_21    H23  C19  O18  C17  -170.40  30.0  1
 8MS  Var_22    H8   C22  O21  C20    19.61  30.0  1
 8MS  Var_23    H9   C22  O21  C20   135.73  30.0  1
 8MS  Var_24    H6   C20  O21  C22  -170.13  30.0  3
 8MS  Var_25    H7   C20  O21  C22   -53.96  30.0  3
 8MS  Var_26    H10  C24  C23  C22    58.30  30.0  1
 8MS  Var_27    H11  C24  C23  C22   -57.60  30.0  1
 8MS  Var_28    H12  C26  C25  C24   172.96  30.0  1
 8MS  Var_29    H13  C26  C25  C24    57.68  30.0  1
 8MS  Var_30    H8   C22  C23  C24    58.19  30.0  1
 8MS  Var_31    H9   C22  C23  C24   -58.34  30.0  1
 8MS  Var_32    H10  C24  C25  C26   -54.96  30.0  3
 8MS  Var_33    H11  C24  C25  C26    61.18  30.0  3
 8MS  Var_34    H2   C13  O15  C16   -60.50  30.0  3
 8MS  Var_35    H3   C13  O15  C16    57.62  30.0  3
 8MS  Var_36    H4   C17  O18  C19   -73.91  30.0  3
 8MS  Var_37    H5   C17  O18  C19    45.38  30.0  3
 8MS  Var_38    H26  C25  C24  C23    60.31  30.0  1
 8MS  Var_39    H27  C25  C24  C23   -54.96  30.0  1
 8MS  Var_40    H28  C27  C26  C25  -176.88  30.0  3
 8MS  Var_41    H29  C27  C26  C25   -57.16  30.0  3
 8MS  Var_42    H30  C27  C26  C25    63.09  30.0  3
 8MS  Var_43    H24  C23  C24  C25   -57.80  30.0  3
 8MS  Var_44    H25  C23  C24  C25    58.59  30.0  3
 8MS  Var_45    H26  C25  C26  C27    57.50  30.0  3
 8MS  Var_46    H27  C25  C26  C27   172.98  30.0  3
 8MS  Var_47    H33  N09  N08  N07   150.60  30.0  2
 8MS  Var_48    H34  N09  N08  N07   -91.94  30.0  2
 8MS  Var_49    H31  N07  N08  N09    53.27  30.0  2
 8MS  Var_50    H2   C13  C12  N11   -62.04  30.0  3
 8MS  Var_51    H3   C13  C12  N11  -178.20  30.0  3
 8MS  Var_52    H4   C17  C16  O15   -59.73  30.0  2
 8MS  Var_53    H5   C17  C16  O15  -175.91  30.0  2
 8MS  Var_54    H18  C12  C13  O15   -59.87  30.0  2
 8MS  Var_55    H19  C12  C13  O15  -174.65  30.0  2
 8MS  Var_56    H6   C20  C19  O18    48.39  30.0  1
 8MS  Var_57    H7   C20  C19  O18   -68.97  30.0  1
 8MS  Var_58    H20  C16  C17  O18  -175.70  30.0  3
 8MS  Var_59    H21  C16  C17  O18   -59.51  30.0  3
 8MS  Var_60    H24  C23  C22  O21    60.69  30.0  3
 8MS  Var_61    H25  C23  C22  O21   -55.88  30.0  3
 8MS  Var_62    H22  C19  C20  O21   -69.41  30.0  3
 8MS  Var_63    H23  C19  C20  O21    48.35  30.0  3

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
 8MS  chir_01  C10  C05  N11  O14  positiv

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
 8MS  plan-1  C10  0.020
 8MS  plan-1  C01  0.020
 8MS  plan-1  C02  0.020
 8MS  plan-1  C03  0.020
 8MS  plan-1  C04  0.020
 8MS  plan-1  C05  0.020
 8MS  plan-1  C06  0.020
 8MS  plan-1  N07  0.020
 8MS  plan-1  H14  0.020
 8MS  plan-1  H15  0.020
 8MS  plan-1  H16  0.020
 8MS  plan-1  H17  0.020
 8MS  plan-2  C02  0.020
 8MS  plan-2  N07  0.020
 8MS  plan-2  N08  0.020
 8MS  plan-2  H31  0.020

