# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 20:59:29 2020
#   Inital geometry file: a 168 line input string
#   Ligand name: (3Z)-5-[(1-ethylpiperidin-4-yl)amino]-3-[(5-methoxy-1H-benzimidazol-2-yl)(phenyl)methylidene]-1,3-dihydro-2H-indol-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN1CCC(CC1)Nc2ccc3NC(=O)\C(c3c2)=C(c4[nH]c5ccc(OC)cc5n4)\c6ccccc6
#
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
 30K  30K  (3Z)-5-[(1-ethylpiperidin-4-yl)amino]-3-[(5-methoxy-1H-benzimidazol-2-yl)(phenyl)methylidene]-1,3-dihydro-2H-indol-2-one  ligand  68  37  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_30K
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
 30K  O1    O  O     0  -0.438   -2.5714   2.5718  -0.7427
 30K  C11   C  CR5   0   0.527   -1.4323   2.3134  -0.4110
 30K  N1    N  NR15  0  -0.772   -0.4142   3.2036  -0.2878
 30K  C8    C  CR56  0   0.352    0.7862   2.5808   0.0437
 30K  C9    C  CR16  0  -0.292    2.0192   3.1445   0.2853
 30K  C7    C  CR56  0   0.057    0.5879   1.1989   0.1370
 30K  C6    C  CR16  0  -0.490    1.6385   0.3786   0.5113
 30K  C5    C  CR6   0   0.389    2.9037   0.9258   0.7694
 30K  N4    N  NH1   0  -0.693    3.9273   0.0891   1.1889
 30K  C23   C  CH1   0  -0.103    5.3193   0.3958   0.9140
 30K  C24   C  CH2   0  -0.439    6.2143  -0.5879   1.6537
 30K  C25   C  CH2   0  -0.283    7.6797  -0.3111   1.3554
 30K  N5    N  NT    0  -0.414    7.9558  -0.3710  -0.0689
 30K  C29   C  CH2   0  -0.266    9.3784  -0.2287  -0.3300
 30K  C30   C  CH3   0  -0.678    9.7786  -0.6144  -1.7450
 30K  C26   C  CH2   0  -0.286    7.1595   0.6102  -0.7846
 30K  C27   C  CH2   0  -0.435    5.6715   0.3740  -0.5722
 30K  C4    C  CR16  0  -0.344    3.0754   2.3099   0.6384
 30K  C10   C  CR5   0  -0.020   -0.8290   0.9595  -0.1324
 30K  C2    C  C     0  -0.034   -1.5416  -0.1794  -0.1872
 30K  C1    C  CR6   0  -0.010   -0.9479  -1.5296  -0.2152
 30K  C12   C  CR16  0  -0.274   -1.3962  -2.5126   0.6674
 30K  C13   C  CR16  0  -0.237   -0.8518  -3.7872   0.6299
 30K  C14   C  CR16  0  -0.256    0.1250  -4.1008  -0.3066
 30K  C15   C  CR16  0  -0.235    0.5560  -3.1342  -1.2068
 30K  C16   C  CR16  0  -0.299    0.0237  -1.8552  -1.1617
 30K  C3    C  CR5   0   0.412   -3.0144  -0.1550  -0.2038
 30K  N2    N  N     0  -0.454   -3.7626   0.2279   0.7960
 30K  C17   C  CR56  0   0.150   -5.0509  -0.0040   0.3833
 30K  C19   C  CR16  0  -0.445   -6.2516   0.2326   1.0471
 30K  C18   C  CR56  0   0.323   -5.0504  -0.5564  -0.9090
 30K  N3    N  NR15  0  -0.690   -3.7249  -0.6549  -1.2436
 30K  C22   C  CR16  0  -0.296   -6.2261  -0.8778  -1.5674
 30K  C21   C  CR16  0  -0.398   -7.4177  -0.6382  -0.9020
 30K  C20   C  CR6   0   0.381   -7.4343  -0.0886   0.3944
 30K  O2    O  O2    0  -0.480   -8.5747   0.1598   1.0796
 30K  C28   C  CH3   0  -0.435   -9.8151  -0.0950   0.4560
 30K  H1    H  HNR5  0   0.411   -0.5217   4.1932  -0.4465
 30K  H9    H  HCR6  0   0.268    2.1748   4.2127   0.2084
 30K  H4    H  HCR6  0   0.267    4.0402   2.7611   0.8261
 30K  H6    H  HCR6  0   0.257    1.5002  -0.6904   0.6069
 30K  HA    H  HNH1  0   0.364    3.7195  -0.8871   1.0305
 30K  H23   H  HCH1  0   0.230    5.5369   1.3936   1.3100
 30K  H241  H  HCH2  0   0.241    6.0403  -0.5236   2.7301
 30K  H242  H  HCH2  0   0.221    5.9712  -1.6096   1.3423
 30K  H271  H  HCH2  0   0.218    5.3935  -0.5996  -0.9893
 30K  H272  H  HCH2  0   0.238    5.1033   1.1326  -1.1162
 30K  H251  H  HCH2  0   0.186    7.9549   0.6718   1.7805
 30K  H252  H  HCH2  0   0.238    8.2999  -1.0542   1.8621
 30K  H291  H  HCH2  0   0.186    9.7284   0.7953  -0.1125
 30K  H292  H  HCH2  0   0.225    9.9061  -0.8842   0.3672
 30K  H261  H  HCH2  0   0.185    7.4160   1.6380  -0.4664
 30K  H262  H  HCH2  0   0.240    7.3785   0.5516  -1.8519
 30K  H301  H  HCH3  0   0.225    9.3654   0.0567  -2.4978
 30K  H302  H  HCH3  0   0.231   10.8637  -0.5810  -1.8459
 30K  H303  H  HCH3  0   0.222    9.4505  -1.6282  -1.9770
 30K  H12   H  HCR6  0   0.259   -2.1614  -2.2762   1.3969
 30K  H16   H  HCR6  0   0.268    0.3587  -1.1060  -1.8678
 30K  H13   H  HCR6  0   0.264   -1.1949  -4.5376   1.3298
 30K  H14   H  HCR6  0   0.264    0.5430  -5.0983  -0.3404
 30K  H15   H  HCR6  0   0.264    1.3052  -3.3765  -1.9490
 30K  H3    H  HNR5  0   0.420   -3.3465  -0.9916  -2.1149
 30K  H19   H  HCR6  0   0.258   -6.2664   0.6606   2.0418
 30K  H22   H  HCR6  0   0.271   -6.2296  -1.3021  -2.5626
 30K  H21   H  HCR6  0   0.279   -8.3414  -0.8860  -1.4055
 30K  H281  H  HCH3  0   0.225   -9.9456   0.4918  -0.4576
 30K  H282  H  HCH3  0   0.225   -9.9478  -1.1533   0.2145
 30K  H283  H  HCH3  0   0.257  -10.5835   0.1963   1.1684

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
 30K  O1   C11   double    1.214  0.020  1.214
 30K  C11  N1    single    1.358  0.020  1.358
 30K  C11  C10   single    1.508  0.020  1.508
 30K  N1   C8    single    1.392  0.020  1.392
 30K  C8   C9    aromatic  1.377  0.020  1.377
 30K  C8   C7    aromatic  1.399  0.020  1.399
 30K  C9   C4    aromatic  1.392  0.020  1.392
 30K  C7   C6    aromatic  1.384  0.020  1.384
 30K  C7   C10   single    1.462  0.020  1.462
 30K  C6   C5    aromatic  1.402  0.020  1.402
 30K  C5   N4    single    1.387  0.020  1.387
 30K  C5   C4    aromatic  1.401  0.020  1.401
 30K  N4   C23   single    1.452  0.020  1.452
 30K  C23  C24   single    1.522  0.020  1.522
 30K  C23  C27   single    1.528  0.020  1.528
 30K  C24  C25   single    1.521  0.020  1.521
 30K  C25  N5    single    1.452  0.020  1.452
 30K  N5   C29   single    1.453  0.020  1.453
 30K  N5   C26   single    1.452  0.020  1.452
 30K  C29  C30   single    1.520  0.020  1.520
 30K  C26  C27   single    1.522  0.020  1.522
 30K  C10  C2    double    1.345  0.020  1.345
 30K  C2   C1    single    1.475  0.020  1.475
 30K  C2   C3    single    1.473  0.020  1.473
 30K  C1   C12   aromatic  1.395  0.020  1.395
 30K  C1   C16   aromatic  1.395  0.020  1.395
 30K  C12  C13   aromatic  1.387  0.020  1.387
 30K  C13  C14   aromatic  1.389  0.020  1.389
 30K  C14  C15   aromatic  1.389  0.020  1.389
 30K  C15  C16   aromatic  1.386  0.020  1.386
 30K  C3   N2    aromatic  1.306  0.020  1.306
 30K  C3   N3    aromatic  1.355  0.020  1.355
 30K  N2   C17   aromatic  1.373  0.020  1.373
 30K  C17  C19   aromatic  1.392  0.020  1.392
 30K  C17  C18   aromatic  1.405  0.020  1.405
 30K  C19  C20   aromatic  1.389  0.020  1.389
 30K  C18  N3    aromatic  1.371  0.020  1.371
 30K  C18  C22   aromatic  1.385  0.020  1.385
 30K  C22  C21   aromatic  1.386  0.020  1.386
 30K  C21  C20   aromatic  1.408  0.020  1.408
 30K  C20  O2    single    1.353  0.020  1.353
 30K  O2   C28   single    1.412  0.020  1.412
 30K  N1   H1    single    0.860  0.020  1.020
 30K  C9   H9    single    0.930  0.020  1.080
 30K  C4   H4    single    0.930  0.020  1.080
 30K  C6   H6    single    0.930  0.020  1.080
 30K  N4   HA    single    0.890  0.020  1.040
 30K  C23  H23   single    0.970  0.020  1.090
 30K  C24  H241  single    0.970  0.020  1.090
 30K  C24  H242  single    0.970  0.020  1.090
 30K  C27  H271  single    0.970  0.020  1.090
 30K  C27  H272  single    0.970  0.020  1.090
 30K  C25  H251  single    0.970  0.020  1.090
 30K  C25  H252  single    0.970  0.020  1.090
 30K  C29  H291  single    0.970  0.020  1.090
 30K  C29  H292  single    0.970  0.020  1.090
 30K  C26  H261  single    0.970  0.020  1.090
 30K  C26  H262  single    0.970  0.020  1.090
 30K  C30  H301  single    0.970  0.020  1.090
 30K  C30  H302  single    0.970  0.020  1.090
 30K  C30  H303  single    0.970  0.020  1.090
 30K  C12  H12   single    0.930  0.020  1.080
 30K  C16  H16   single    0.930  0.020  1.080
 30K  C13  H13   single    0.930  0.020  1.080
 30K  C14  H14   single    0.930  0.020  1.080
 30K  C15  H15   single    0.930  0.020  1.080
 30K  N3   H3    single    0.860  0.020  1.020
 30K  C19  H19   single    0.930  0.020  1.080
 30K  C22  H22   single    0.930  0.020  1.080
 30K  C21  H21   single    0.930  0.020  1.080
 30K  C28  H281  single    0.970  0.020  1.090
 30K  C28  H282  single    0.970  0.020  1.090
 30K  C28  H283  single    0.970  0.020  1.090

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
 30K  C10   C11  N1    105.78  3.000
 30K  C10   C11  O1    128.08  3.000
 30K  N1    C11  O1    126.06  3.000
 30K  H1    N1   C8    124.65  3.000
 30K  H1    N1   C11   123.32  3.000
 30K  C8    N1   C11   112.01  3.000
 30K  C7    C8   C9    121.30  3.000
 30K  C7    C8   N1    109.60  3.000
 30K  C9    C8   N1    129.09  3.000
 30K  H9    C9   C4    120.06  3.000
 30K  H9    C9   C8    121.35  3.000
 30K  C4    C9   C8    118.59  3.000
 30K  C10   C7   C6    133.49  3.000
 30K  C10   C7   C8    106.67  3.000
 30K  C6    C7   C8    119.71  3.000
 30K  H6    C6   C5    118.98  3.000
 30K  H6    C6   C7    120.82  3.000
 30K  C5    C6   C7    120.21  3.000
 30K  C4    C5   N4    122.27  3.000
 30K  C4    C5   C6    118.61  3.000
 30K  N4    C5   C6    119.08  3.000
 30K  HA    N4   C23   111.81  3.000
 30K  HA    N4   C5    112.56  3.000
 30K  C23   N4   C5    121.53  3.000
 30K  H23   C23  C27   108.60  3.000
 30K  H23   C23  C24   107.23  3.000
 30K  C27   C23  C24   109.16  3.000
 30K  H23   C23  N4    108.33  3.000
 30K  C27   C23  N4    113.72  3.000
 30K  C24   C23  N4    109.59  3.000
 30K  H242  C24  H241  107.44  3.000
 30K  H242  C24  C25   109.13  3.000
 30K  H241  C24  C25   109.64  3.000
 30K  H242  C24  C23   109.52  3.000
 30K  H241  C24  C23   110.32  3.000
 30K  C25   C24  C23   110.71  3.000
 30K  H252  C25  H251  106.55  3.000
 30K  H252  C25  N5    108.60  3.000
 30K  H251  C25  N5    111.50  3.000
 30K  H252  C25  C24   109.40  3.000
 30K  H251  C25  C24   109.04  3.000
 30K  N5    C25  C24   111.60  3.000
 30K  C26   N5   C29   112.46  3.000
 30K  C26   N5   C25   110.56  3.000
 30K  C29   N5   C25   111.00  3.000
 30K  H292  C29  H291  106.12  3.000
 30K  H292  C29  C30   108.33  3.000
 30K  H291  C29  C30   109.59  3.000
 30K  H292  C29  N5    107.42  3.000
 30K  H291  C29  N5    111.46  3.000
 30K  C30   C29  N5    113.58  3.000
 30K  H303  C30  H302  107.95  3.000
 30K  H303  C30  H301  108.15  3.000
 30K  H302  C30  H301  107.13  3.000
 30K  H303  C30  C29   110.77  3.000
 30K  H302  C30  C29   109.90  3.000
 30K  H301  C30  C29   112.76  3.000
 30K  H262  C26  H261  106.55  3.000
 30K  H262  C26  C27   108.94  3.000
 30K  H261  C26  C27   109.32  3.000
 30K  H262  C26  N5    109.61  3.000
 30K  H261  C26  N5    111.03  3.000
 30K  C27   C26  N5    111.26  3.000
 30K  H272  C27  H271  107.20  3.000
 30K  H272  C27  C26   109.35  3.000
 30K  H271  C27  C26   109.46  3.000
 30K  H272  C27  C23   110.77  3.000
 30K  H271  C27  C23   108.95  3.000
 30K  C26   C27  C23   111.04  3.000
 30K  H4    C4   C5    120.35  3.000
 30K  H4    C4   C9    118.09  3.000
 30K  C5    C4   C9    121.55  3.000
 30K  C2    C10  C7    131.29  3.000
 30K  C2    C10  C11   122.75  3.000
 30K  C7    C10  C11   105.94  3.000
 30K  C3    C2   C1    114.67  3.000
 30K  C3    C2   C10   121.08  3.000
 30K  C1    C2   C10   124.24  3.000
 30K  C16   C1   C12   119.25  3.000
 30K  C16   C1   C2    120.46  3.000
 30K  C12   C1   C2    120.23  3.000
 30K  H12   C12  C13   119.74  3.000
 30K  H12   C12  C1    119.95  3.000
 30K  C13   C12  C1    120.30  3.000
 30K  H13   C13  C14   120.17  3.000
 30K  H13   C13  C12   119.71  3.000
 30K  C14   C13  C12   120.12  3.000
 30K  H14   C14  C15   120.08  3.000
 30K  H14   C14  C13   120.05  3.000
 30K  C15   C14  C13   119.86  3.000
 30K  H15   C15  C16   119.66  3.000
 30K  H15   C15  C14   120.23  3.000
 30K  C16   C15  C14   120.11  3.000
 30K  H16   C16  C15   119.90  3.000
 30K  H16   C16  C1    119.77  3.000
 30K  C15   C16  C1    120.33  3.000
 30K  N3    C3   N2    113.28  3.000
 30K  N3    C3   C2    121.79  3.000
 30K  N2    C3   C2    124.68  3.000
 30K  C17   N2   C3    104.95  3.000
 30K  C18   C17  C19   120.36  3.000
 30K  C18   C17  N2    110.03  3.000
 30K  C19   C17  N2    129.60  3.000
 30K  H19   C19  C20   120.77  3.000
 30K  H19   C19  C17   121.12  3.000
 30K  C20   C19  C17   118.11  3.000
 30K  C22   C18  N3    133.47  3.000
 30K  C22   C18  C17   121.87  3.000
 30K  N3    C18  C17   104.66  3.000
 30K  H3    N3   C18   126.74  3.000
 30K  H3    N3   C3    126.14  3.000
 30K  C18   N3   C3    107.05  3.000
 30K  H22   C22  C21   120.45  3.000
 30K  H22   C22  C18   122.07  3.000
 30K  C21   C22  C18   117.48  3.000
 30K  H21   C21  C20   120.55  3.000
 30K  H21   C21  C22   118.13  3.000
 30K  C20   C21  C22   121.32  3.000
 30K  O2    C20  C21   123.21  3.000
 30K  O2    C20  C19   115.93  3.000
 30K  C21   C20  C19   120.86  3.000
 30K  C28   O2   C20   118.92  3.000
 30K  H283  C28  H282  108.55  3.000
 30K  H283  C28  H281  108.62  3.000
 30K  H282  C28  H281  108.68  3.000
 30K  H283  C28  O2    106.45  3.000
 30K  H282  C28  O2    112.26  3.000
 30K  H281  C28  O2    112.15  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
 30K  CONST_01  C5    C4   C9   C8     0.00   0.0  0
 30K  CONST_02  C5    C6   C7   C8     0.00   0.0  0
 30K  CONST_03  C6    C7   C8   C9     0.00   0.0  0
 30K  CONST_04  C6    C5   C4   C9     0.00   0.0  0
 30K  CONST_05  C4    C9   C8   C7     0.00   0.0  0
 30K  CONST_06  C4    C5   C6   C7     0.00   0.0  0
 30K  CONST_07  C14   C13  C12  C1     0.00   0.0  0
 30K  CONST_08  C14   C15  C16  C1     0.00   0.0  0
 30K  CONST_09  C15   C16  C1   C12    0.00   0.0  0
 30K  CONST_10  C15   C14  C13  C12    0.00   0.0  0
 30K  CONST_11  C16   C1   C12  C13    0.00   0.0  0
 30K  CONST_12  C16   C15  C14  C13    0.00   0.0  0
 30K  CONST_13  C19   C17  N2   C3   180.00   0.0  0
 30K  CONST_14  C18   C17  N2   C3     0.00   0.0  0
 30K  CONST_15  C17   C18  N3   C3     0.00   0.0  0
 30K  CONST_16  C22   C18  N3   C3   180.00   0.0  0
 30K  CONST_17  C18   N3   C3   N2     0.00   0.0  0
 30K  CONST_18  C20   C19  C17  N2   180.00   0.0  0
 30K  CONST_19  N3    C18  C17  N2     0.00   0.0  0
 30K  CONST_20  C22   C18  C17  N2   180.00   0.0  0
 30K  CONST_21  N3    C3   N2   C17    0.00   0.0  0
 30K  CONST_22  C21   C20  C19  C17    0.00   0.0  0
 30K  CONST_23  C21   C22  C18  C17    0.00   0.0  0
 30K  CONST_24  N3    C18  C17  C19  180.00   0.0  0
 30K  CONST_25  C22   C18  C17  C19    0.00   0.0  0
 30K  CONST_26  C22   C21  C20  C19    0.00   0.0  0
 30K  CONST_27  C20   C19  C17  C18    0.00   0.0  0
 30K  CONST_28  C20   C21  C22  C18    0.00   0.0  0
 30K  CONST_29  C21   C22  C18  N3   180.00   0.0  0
 30K  CONST_30  C10   C11  N1   C8     0.00   0.0  0
 30K  CONST_31  N4    C5   C4   C9   180.00   0.0  0
 30K  CONST_32  N4    C5   C6   C7   180.00   0.0  0
 30K  CONST_33  C13   C12  C1   C2   180.00   0.0  0
 30K  CONST_34  C15   C16  C1   C2   180.00   0.0  0
 30K  CONST_35  C17   N2   C3   C2   180.00   0.0  0
 30K  CONST_36  C18   N3   C3   C2   180.00   0.0  0
 30K  CONST_37  O2    C20  C19  C17  180.00   0.0  0
 30K  CONST_38  O2    C20  C21  C22  180.00   0.0  0
 30K  CONST_41  C8    N1   C11  O1   180.00   0.0  0
 30K  CONST_42  H9    C9   C8   N1     0.00   0.0  0
 30K  CONST_43  H4    C4   C9   C8   180.00   0.0  0
 30K  CONST_44  H6    C6   C7   C8   180.00   0.0  0
 30K  CONST_45  H13   C13  C12  C1   180.00   0.0  0
 30K  CONST_46  H15   C15  C16  C1   180.00   0.0  0
 30K  CONST_47  H16   C16  C1   C12  180.00   0.0  0
 30K  CONST_48  H14   C14  C13  C12  180.00   0.0  0
 30K  CONST_49  H12   C12  C13  C14  180.00   0.0  0
 30K  CONST_50  H3    N3   C3   N2   180.00   0.0  0
 30K  CONST_51  H19   C19  C17  N2     0.00   0.0  0
 30K  CONST_52  H22   C22  C18  C17  180.00   0.0  0
 30K  CONST_53  H21   C21  C20  C19  180.00   0.0  0
 30K  CONST_54  H1    N1   C11  C10  180.00   0.0  0
 30K  Var_01    N5    C25  C24  C23  -57.40  30.0  1
 30K  Var_02    N5    C26  C27  C23   57.01  30.0  1
 30K  Var_03    C26   N5   C25  C24   59.79  30.0  1
 30K  Var_04    C27   C26  N5   C25  -59.43  30.0  1
 30K  Var_05    C1    C2   C10  C11  166.03  30.0  2
 30K  Var_06    C12   C1   C2   C10  129.89  30.0  2
 30K  Var_07    N2    C3   C2   C10  -67.49  30.0  2
 30K  Var_08    C30   C29  N5   C25  165.98  30.0  3
 30K  Var_09    H301  C30  C29  N5    66.17  30.0  3
 30K  Var_10    H281  C28  O2   C20  -59.92  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
 30K  chir_01  C23  N4  C24  C27  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
 30K  plan-1  C2   0.020
 30K  plan-1  C1   0.020
 30K  plan-1  C12  0.020
 30K  plan-1  C13  0.020
 30K  plan-1  C14  0.020
 30K  plan-1  C15  0.020
 30K  plan-1  C16  0.020
 30K  plan-1  H12  0.020
 30K  plan-1  H16  0.020
 30K  plan-1  H13  0.020
 30K  plan-1  H14  0.020
 30K  plan-1  H15  0.020
 30K  plan-2  O1   0.020
 30K  plan-2  C11  0.020
 30K  plan-2  N1   0.020
 30K  plan-2  C8   0.020
 30K  plan-2  C9   0.020
 30K  plan-2  C7   0.020
 30K  plan-2  C6   0.020
 30K  plan-2  C5   0.020
 30K  plan-2  N4   0.020
 30K  plan-2  C4   0.020
 30K  plan-2  C10  0.020
 30K  plan-2  C2   0.020
 30K  plan-2  H1   0.020
 30K  plan-2  H9   0.020
 30K  plan-2  H4   0.020
 30K  plan-2  H6   0.020
 30K  plan-3  C2   0.020
 30K  plan-3  C3   0.020
 30K  plan-3  N2   0.020
 30K  plan-3  C17  0.020
 30K  plan-3  C19  0.020
 30K  plan-3  C18  0.020
 30K  plan-3  N3   0.020
 30K  plan-3  C22  0.020
 30K  plan-3  C21  0.020
 30K  plan-3  C20  0.020
 30K  plan-3  O2   0.020
 30K  plan-3  H3   0.020
 30K  plan-3  H19  0.020
 30K  plan-3  H22  0.020
 30K  plan-3  H21  0.020
 30K  plan-4  C5   0.020
 30K  plan-4  N4   0.020
 30K  plan-4  C23  0.020
 30K  plan-4  HA   0.020

