# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 01:14:55 2020
#   Inital geometry file: a 158 line input string
#   Ligand name: N-{4'-[(cyclopropylmethyl)carbamoyl]-6-methylbiphenyl-3-yl}-2-morpholin-4-ylpyridine-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(NC(=O)c2ccnc(c2)N3CCOCC3)cc1c4ccc(cc4)C(=O)NCC5CC5
#
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
 GK6  GK6  N-{4'-[(cyclopropylmethyl)carbamoyl]-6-methylbiphenyl-3-yl}-2-morpholin-4-ylpyridine-4-carboxamide  ligand  65  35  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_GK6
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
 GK6  O3    O  O     0  -0.496    6.6635  -2.7604   0.6636
 GK6  C24   C  C     0   0.532    6.6545  -1.6086   0.2451
 GK6  N4    N  NH1   0  -0.652    7.7383  -1.0277  -0.2861
 GK6  C25   C  CH2   0  -0.251    9.0018  -1.7226  -0.4456
 GK6  C26   C  CH1   0  -0.300   10.0714  -0.7548  -0.8640
 GK6  C28   C  CH2   0  -0.491   11.1787  -1.2260  -1.7521
 GK6  C27   C  CH2   0  -0.484   10.1318  -0.2999  -2.2923
 GK6  C21   C  CR6   0  -0.041    5.4181  -0.7705   0.3162
 GK6  C20   C  CR16  0  -0.256    4.4734  -1.0675   1.2944
 GK6  C19   C  CR16  0  -0.286    3.3106  -0.3231   1.3989
 GK6  C22   C  CR16  0  -0.279    5.1560   0.2683  -0.5746
 GK6  C23   C  CR16  0  -0.277    3.9872   1.0051  -0.4749
 GK6  C18   C  CR6   0   0.040    3.0510   0.7283   0.5197
 GK6  C17   C  CR6   0   0.072    1.7929   1.5012   0.6294
 GK6  C2    C  CR6   0   0.055    1.7881   2.8981   0.7584
 GK6  C1    C  CH3   0  -0.746    3.0459   3.7177   0.8153
 GK6  C16   C  CR16  0  -0.406    0.5905   0.8039   0.6215
 GK6  C5    C  CR6   0   0.394   -0.6390   1.4529   0.7237
 GK6  C4    C  CR16  0  -0.310   -0.6515   2.8406   0.8453
 GK6  C3    C  CR16  0  -0.282    0.5529   3.5274   0.8645
 GK6  N1    N  NH1   0  -0.763   -1.7790   0.6412   0.7045
 GK6  C6    C  C     0   0.536   -3.0819   1.0038   0.7403
 GK6  O1    O  O     0  -0.455   -3.4754   2.1566   0.7564
 GK6  C7    C  CR6   0   0.064   -4.0493  -0.1435   0.7466
 GK6  C11   C  CR16  0  -0.436   -5.3120   0.0825   0.2350
 GK6  C10   C  CR6   0   0.570   -6.2517  -0.9676   0.2377
 GK6  N2    N  N     0  -0.468   -5.9484  -2.1529   0.7696
 GK6  C9    C  CR16  0  -0.048   -4.7398  -2.3469   1.2726
 GK6  C8    C  CR16  0  -0.418   -3.7403  -1.3926   1.2850
 GK6  N3    N  NT    0  -0.515   -7.4998  -0.8344  -0.3102
 GK6  C15   C  CH2   0  -0.312   -8.5450  -1.7719   0.0738
 GK6  C14   C  CH2   0  -0.195   -9.6389  -1.8044  -0.9733
 GK6  O2    O  O2    0  -0.481  -10.1584  -0.5194  -1.2286
 GK6  C13   C  CH2   0  -0.183   -9.1371   0.3266  -1.6980
 GK6  C12   C  CH2   0  -0.323   -8.0031   0.4707  -0.6979
 GK6  HN4   H  HNH1  0   0.407    7.7093  -0.0566  -0.5500
 GK6  H25   H  HCH2  0   0.248    9.2764  -2.2047   0.4955
 GK6  H25A  H  HCH2  0   0.235    8.9030  -2.5154  -1.1935
 GK6  H26   H  HCH1  0   0.268   10.3369  -0.0197  -0.1106
 GK6  H28   H  HCH2  0   0.255   12.1721  -0.8348  -1.5766
 GK6  H28A  H  HCH2  0   0.249   11.1597  -2.2582  -2.0804
 GK6  H27   H  HCH2  0   0.249    9.4042  -0.7086  -2.9837
 GK6  H27A  H  HCH2  0   0.254   10.4061   0.7278  -2.4911
 GK6  H20   H  HCR6  0   0.260    4.6503  -1.8777   1.9891
 GK6  H19   H  HCR6  0   0.260    2.5995  -0.5550   2.1818
 GK6  H22   H  HCR6  0   0.257    5.8426   0.4976  -1.3799
 GK6  H23   H  HCR6  0   0.261    3.7988   1.7897  -1.1959
 GK6  H1    H  HCH3  0   0.248    3.4503   3.9156  -0.1790
 GK6  H1A   H  HCH3  0   0.253    2.8489   4.6846   1.2775
 GK6  H1B   H  HCH3  0   0.246    3.8313   3.2261   1.3888
 GK6  H16   H  HCR6  0   0.269    0.6121  -0.2759   0.5207
 GK6  H4    H  HCR6  0   0.281   -1.5727   3.3915   0.9326
 GK6  H3    H  HCR6  0   0.253    0.5230   4.6047   0.9752
 GK6  HN1   H  HNH1  0   0.427   -1.5871  -0.3445   0.6085
 GK6  H11   H  HCR6  0   0.275   -5.5554   1.0599  -0.1516
 GK6  H9    H  HCR6  0   0.265   -4.5546  -3.3252   1.7026
 GK6  H8    H  HCR6  0   0.269   -2.7878  -1.6220   1.7418
 GK6  H15   H  HCH2  0   0.267   -8.1250  -2.7687   0.1763
 GK6  H15A  H  HCH2  0   0.228   -8.9680  -1.4920   1.0483
 GK6  H14   H  HCH2  0   0.208   -9.2497  -2.2505  -1.8997
 GK6  H14A  H  HCH2  0   0.244  -10.4599  -2.4292  -0.6192
 GK6  H13   H  HCH2  0   0.208   -8.7333  -0.0517  -2.6476
 GK6  H13A  H  HCH2  0   0.246   -9.5754   1.3073  -1.8866
 GK6  H12   H  HCH2  0   0.235   -8.3399   1.0377   0.1807
 GK6  H12A  H  HCH2  0   0.262   -7.2244   1.0531  -1.1874

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
 GK6  O3   C24   double    1.226  0.020  1.226
 GK6  C24  N4    single    1.340  0.020  1.340
 GK6  C24  C21   single    1.495  0.020  1.495
 GK6  N4   C25   single    1.451  0.020  1.451
 GK6  C25  C26   single    1.502  0.020  1.502
 GK6  C26  C28   single    1.496  0.020  1.496
 GK6  C26  C27   single    1.500  0.020  1.500
 GK6  C28  C27   single    1.498  0.020  1.498
 GK6  C21  C20   aromatic  1.392  0.020  1.392
 GK6  C21  C22   aromatic  1.393  0.020  1.393
 GK6  C20  C19   aromatic  1.385  0.020  1.385
 GK6  C19  C18   aromatic  1.395  0.020  1.395
 GK6  C22  C23   aromatic  1.385  0.020  1.385
 GK6  C23  C18   aromatic  1.394  0.020  1.394
 GK6  C18  C17   single    1.481  0.020  1.481
 GK6  C17  C2    aromatic  1.403  0.020  1.403
 GK6  C17  C16   aromatic  1.390  0.020  1.390
 GK6  C2   C1    single    1.502  0.020  1.502
 GK6  C2   C3    aromatic  1.390  0.020  1.390
 GK6  C16  C5    aromatic  1.394  0.020  1.394
 GK6  C5   C4    aromatic  1.393  0.020  1.393
 GK6  C5   N1    single    1.400  0.020  1.400
 GK6  C4   C3    aromatic  1.387  0.020  1.387
 GK6  N1   C6    single    1.353  0.020  1.353
 GK6  C6   O1    double    1.218  0.020  1.218
 GK6  C6   C7    single    1.501  0.020  1.501
 GK6  C7   C11   aromatic  1.381  0.020  1.381
 GK6  C7   C8    aromatic  1.395  0.020  1.395
 GK6  C11  C10   aromatic  1.409  0.020  1.409
 GK6  C10  N2    aromatic  1.334  0.020  1.334
 GK6  C10  N3    single    1.370  0.020  1.370
 GK6  N2   C9    aromatic  1.323  0.020  1.323
 GK6  C9   C8    aromatic  1.382  0.020  1.382
 GK6  N3   C15   single    1.456  0.020  1.456
 GK6  N3   C12   single    1.452  0.020  1.452
 GK6  C15  C14   single    1.515  0.020  1.515
 GK6  C14  O2    single    1.409  0.020  1.409
 GK6  O2   C13   single    1.407  0.020  1.407
 GK6  C13  C12   single    1.519  0.020  1.519
 GK6  N4   HN4   single    0.860  0.020  1.020
 GK6  C25  H25   single    0.970  0.020  1.090
 GK6  C25  H25A  single    0.970  0.020  1.090
 GK6  C26  H26   single    0.970  0.020  1.090
 GK6  C28  H28   single    0.970  0.020  1.090
 GK6  C28  H28A  single    0.970  0.020  1.090
 GK6  C27  H27   single    0.970  0.020  1.090
 GK6  C27  H27A  single    0.970  0.020  1.090
 GK6  C20  H20   single    0.930  0.020  1.080
 GK6  C19  H19   single    0.930  0.020  1.080
 GK6  C22  H22   single    0.930  0.020  1.080
 GK6  C23  H23   single    0.930  0.020  1.080
 GK6  C1   H1    single    0.970  0.020  1.090
 GK6  C1   H1A   single    0.970  0.020  1.090
 GK6  C1   H1B   single    0.970  0.020  1.090
 GK6  C16  H16   single    0.930  0.020  1.080
 GK6  C4   H4    single    0.930  0.020  1.080
 GK6  C3   H3    single    0.930  0.020  1.080
 GK6  N1   HN1   single    0.860  0.020  1.020
 GK6  C11  H11   single    0.930  0.020  1.080
 GK6  C9   H9    single    0.930  0.020  1.080
 GK6  C8   H8    single    0.930  0.020  1.080
 GK6  C15  H15   single    0.970  0.020  1.090
 GK6  C15  H15A  single    0.970  0.020  1.090
 GK6  C14  H14   single    0.970  0.020  1.090
 GK6  C14  H14A  single    0.970  0.020  1.090
 GK6  C13  H13   single    0.970  0.020  1.090
 GK6  C13  H13A  single    0.970  0.020  1.090
 GK6  C12  H12   single    0.970  0.020  1.090
 GK6  C12  H12A  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
 GK6  C21   C24  N4   116.41  3.000
 GK6  C21   C24  O3   121.10  3.000
 GK6  N4    C24  O3   122.48  3.000
 GK6  HN4   N4   C25  117.28  3.000
 GK6  HN4   N4   C24  119.93  3.000
 GK6  C25   N4   C24  122.72  3.000
 GK6  H25A  C25  H25  106.96  3.000
 GK6  H25A  C25  C26  109.92  3.000
 GK6  H25   C25  C26  110.20  3.000
 GK6  H25A  C25  N4   110.09  3.000
 GK6  H25   C25  N4   109.61  3.000
 GK6  C26   C25  N4   110.01  3.000
 GK6  H26   C26  C27  116.46  3.000
 GK6  H26   C26  C28  116.39  3.000
 GK6  C27   C26  C28   60.03  3.000
 GK6  H26   C26  C25  114.65  3.000
 GK6  C27   C26  C25  119.29  3.000
 GK6  C28   C26  C25  119.32  3.000
 GK6  H28A  C28  H28  114.19  3.000
 GK6  H28A  C28  C27  117.86  3.000
 GK6  H28   C28  C27  118.45  3.000
 GK6  H28A  C28  C26  117.86  3.000
 GK6  H28   C28  C26  118.00  3.000
 GK6  C27   C28  C26   60.14  3.000
 GK6  H27A  C27  H27  114.28  3.000
 GK6  H27A  C27  C28  118.43  3.000
 GK6  H27   C27  C28  117.77  3.000
 GK6  H27A  C27  C26  118.23  3.000
 GK6  H27   C27  C26  117.78  3.000
 GK6  C28   C27  C26   59.83  3.000
 GK6  C22   C21  C20  118.73  3.000
 GK6  C22   C21  C24  122.89  3.000
 GK6  C20   C21  C24  118.36  3.000
 GK6  H20   C20  C19  119.44  3.000
 GK6  H20   C20  C21  120.01  3.000
 GK6  C19   C20  C21  120.55  3.000
 GK6  H19   C19  C18  119.66  3.000
 GK6  H19   C19  C20  119.41  3.000
 GK6  C18   C19  C20  120.93  3.000
 GK6  H22   C22  C23  118.42  3.000
 GK6  H22   C22  C21  120.93  3.000
 GK6  C23   C22  C21  120.61  3.000
 GK6  H23   C23  C18  120.17  3.000
 GK6  H23   C23  C22  118.98  3.000
 GK6  C18   C23  C22  120.83  3.000
 GK6  C17   C18  C23  121.33  3.000
 GK6  C17   C18  C19  120.32  3.000
 GK6  C23   C18  C19  118.33  3.000
 GK6  C16   C17  C2   119.81  3.000
 GK6  C16   C17  C18  118.21  3.000
 GK6  C2    C17  C18  121.97  3.000
 GK6  C3    C2   C1   119.60  3.000
 GK6  C3    C2   C17  117.44  3.000
 GK6  C1    C2   C17  122.95  3.000
 GK6  H1B   C1   H1A  107.90  3.000
 GK6  H1B   C1   H1   107.11  3.000
 GK6  H1A   C1   H1   107.01  3.000
 GK6  H1B   C1   C2   112.16  3.000
 GK6  H1A   C1   C2   110.42  3.000
 GK6  H1    C1   C2   112.00  3.000
 GK6  H16   C16  C5   119.20  3.000
 GK6  H16   C16  C17  118.87  3.000
 GK6  C5    C16  C17  121.93  3.000
 GK6  N1    C5   C4   124.86  3.000
 GK6  N1    C5   C16  116.58  3.000
 GK6  C4    C5   C16  118.56  3.000
 GK6  H4    C4   C3   119.25  3.000
 GK6  H4    C4   C5   121.62  3.000
 GK6  C3    C4   C5   119.13  3.000
 GK6  H3    C3   C4   118.03  3.000
 GK6  H3    C3   C2   118.85  3.000
 GK6  C4    C3   C2   123.12  3.000
 GK6  HN1   N1   C6   116.59  3.000
 GK6  HN1   N1   C5   114.40  3.000
 GK6  C6    N1   C5   128.95  3.000
 GK6  C7    C6   O1   121.00  3.000
 GK6  C7    C6   N1   114.58  3.000
 GK6  O1    C6   N1   124.41  3.000
 GK6  C8    C7   C11  119.48  3.000
 GK6  C8    C7   C6   122.92  3.000
 GK6  C11   C7   C6   117.57  3.000
 GK6  H11   C11  C10  121.69  3.000
 GK6  H11   C11  C7   119.16  3.000
 GK6  C10   C11  C7   119.15  3.000
 GK6  N3    C10  N2   116.94  3.000
 GK6  N3    C10  C11  122.31  3.000
 GK6  N2    C10  C11  120.74  3.000
 GK6  C9    N2   C10  119.30  3.000
 GK6  H9    C9   C8   119.72  3.000
 GK6  H9    C9   N2   116.03  3.000
 GK6  C8    C9   N2   124.24  3.000
 GK6  H8    C8   C9   119.64  3.000
 GK6  H8    C8   C7   123.26  3.000
 GK6  C9    C8   C7   117.04  3.000
 GK6  C12   N3   C15  113.61  3.000
 GK6  C12   N3   C10  120.68  3.000
 GK6  C15   N3   C10  119.09  3.000
 GK6  H15A  C15  H15  107.39  3.000
 GK6  H15A  C15  C14  109.92  3.000
 GK6  H15   C15  C14  108.94  3.000
 GK6  H15A  C15  N3   110.27  3.000
 GK6  H15   C15  N3   109.77  3.000
 GK6  C14   C15  N3   110.49  3.000
 GK6  H14A  C14  H14  107.92  3.000
 GK6  H14A  C14  O2   107.67  3.000
 GK6  H14   C14  O2   110.35  3.000
 GK6  H14A  C14  C15  109.36  3.000
 GK6  H14   C14  C15  109.61  3.000
 GK6  O2    C14  C15  111.83  3.000
 GK6  C13   O2   C14  109.95  3.000
 GK6  H13A  C13  H13  107.93  3.000
 GK6  H13A  C13  C12  109.18  3.000
 GK6  H13   C13  C12  109.10  3.000
 GK6  H13A  C13  O2   107.86  3.000
 GK6  H13   C13  O2   110.37  3.000
 GK6  C12   C13  O2   112.29  3.000
 GK6  H12A  C12  H12  107.63  3.000
 GK6  H12A  C12  C13  106.78  3.000
 GK6  H12   C12  C13  110.28  3.000
 GK6  H12A  C12  N3   110.68  3.000
 GK6  H12   C12  N3   110.90  3.000
 GK6  C13   C12  N3   110.45  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
 GK6  CONST_01  C18  C19  C20  C21     0.00   0.0  0
 GK6  CONST_02  C18  C23  C22  C21     0.00   0.0  0
 GK6  CONST_03  C23  C22  C21  C20     0.00   0.0  0
 GK6  CONST_04  C23  C18  C19  C20     0.00   0.0  0
 GK6  CONST_05  C17  C18  C19  C20   180.00   0.0  0
 GK6  CONST_06  C22  C21  C20  C19     0.00   0.0  0
 GK6  CONST_07  C22  C23  C18  C19     0.00   0.0  0
 GK6  CONST_10  C17  C18  C23  C22   180.00   0.0  0
 GK6  CONST_13  C3   C2   C17  C18   180.00   0.0  0
 GK6  CONST_14  C5   C16  C17  C18   180.00   0.0  0
 GK6  CONST_15  C4   C3   C2   C17     0.00   0.0  0
 GK6  CONST_16  C4   C5   C16  C17     0.00   0.0  0
 GK6  CONST_17  C5   C16  C17  C2      0.00   0.0  0
 GK6  CONST_18  C5   C4   C3   C2      0.00   0.0  0
 GK6  CONST_19  C3   C2   C17  C16     0.00   0.0  0
 GK6  CONST_20  C3   C4   C5   C16     0.00   0.0  0
 GK6  CONST_21  N2   C10  C11  C7      0.00   0.0  0
 GK6  CONST_22  N2   C9   C8   C7      0.00   0.0  0
 GK6  CONST_23  C9   C8   C7   C11     0.00   0.0  0
 GK6  CONST_24  C9   N2   C10  C11     0.00   0.0  0
 GK6  CONST_25  C8   C7   C11  C10     0.00   0.0  0
 GK6  CONST_26  C8   C9   N2   C10     0.00   0.0  0
 GK6  CONST_27  N3   C10  C11  C7    180.00   0.0  0
 GK6  CONST_28  N3   C10  N2   C9    180.00   0.0  0
 GK6  CONST_29  C19  C20  C21  C24   180.00   0.0  0
 GK6  CONST_30  C23  C22  C21  C24   180.00   0.0  0
 GK6  CONST_31  C1   C2   C17  C18     0.00   0.0  0
 GK6  CONST_32  N1   C5   C16  C17   180.00   0.0  0
 GK6  CONST_33  C16  C17  C2   C1    180.00   0.0  0
 GK6  CONST_34  C4   C3   C2   C1    180.00   0.0  0
 GK6  CONST_35  N1   C5   C4   C3    180.00   0.0  0
 GK6  CONST_36  C10  C11  C7   C6    180.00   0.0  0
 GK6  CONST_37  C9   C8   C7   C6    180.00   0.0  0
 GK6  CONST_38  H19  C19  C20  C21   180.00   0.0  0
 GK6  CONST_39  H23  C23  C22  C21   180.00   0.0  0
 GK6  CONST_40  H22  C22  C21  C20   180.00   0.0  0
 GK6  CONST_41  H20  C20  C21  C22   180.00   0.0  0
 GK6  CONST_42  H16  C16  C17  C18     0.00   0.0  0
 GK6  CONST_43  H3   C3   C2   C17   180.00   0.0  0
 GK6  CONST_44  H4   C4   C3   C2    180.00   0.0  0
 GK6  CONST_45  H9   C9   C8   C7    180.00   0.0  0
 GK6  CONST_46  H8   C8   C7   C11   180.00   0.0  0
 GK6  CONST_47  H11  C11  C10  N2    180.00   0.0  0
 GK6  CONST_48  C7   C6   N1   C5    180.00   0.0  0
 GK6  CONST_49  C6   N1   C5   C16   180.00   0.0  0
 GK6  CONST_50  C6   N1   C5   C4      0.00   0.0  0
 GK6  CONST_51  HN1  N1   C5   C16     0.00   0.0  0
 GK6  CONST_52  C21  C24  N4   C25   180.00   0.0  0
 GK6  CONST_53  O1   C6   N1   C5      0.00   0.0  0
 GK6  CONST_54  HN4  N4   C24  C21     0.00   0.0  0
 GK6  CONST_55  C25  N4   C24  O3      0.00   0.0  0
 GK6  Var_01    C15  N3   C10  C11  -161.26  30.0  2
 GK6  Var_02    C14  C15  N3   C10  -158.66  30.0  1
 GK6  Var_03    C13  C12  N3   C10   159.81  30.0  1
 GK6  Var_04    O2   C14  C15  N3    -54.86  30.0  1
 GK6  Var_05    O2   C13  C12  N3     53.91  30.0  1
 GK6  Var_06    C12  C13  O2   C14   -59.81  30.0  1
 GK6  Var_07    C27  C28  C26  C25   108.90  30.0  1
 GK6  Var_08    H27  C27  C28  C26  -107.65  30.0  1
 GK6  Var_09    C20  C21  C24  O3     25.35  30.0  2
 GK6  Var_10    C28  C26  C25  N4   -147.82  30.0  3
 GK6  Var_11    C11  C7   C6   N1   -153.61  30.0  2
 GK6  Var_12    H1   C1   C2   C17    82.00  30.0  2
 GK6  Var_13    C26  C25  N4   C24  -171.17  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
 GK6  chir_01  C26  C25  C28  C27  both

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
 GK6  plan-1  C24  0.020
 GK6  plan-1  C21  0.020
 GK6  plan-1  C20  0.020
 GK6  plan-1  C19  0.020
 GK6  plan-1  C22  0.020
 GK6  plan-1  C23  0.020
 GK6  plan-1  C18  0.020
 GK6  plan-1  C17  0.020
 GK6  plan-1  H20  0.020
 GK6  plan-1  H19  0.020
 GK6  plan-1  H22  0.020
 GK6  plan-1  H23  0.020
 GK6  plan-2  C18  0.020
 GK6  plan-2  C17  0.020
 GK6  plan-2  C2   0.020
 GK6  plan-2  C1   0.020
 GK6  plan-2  C16  0.020
 GK6  plan-2  C5   0.020
 GK6  plan-2  C4   0.020
 GK6  plan-2  C3   0.020
 GK6  plan-2  N1   0.020
 GK6  plan-2  H16  0.020
 GK6  plan-2  H4   0.020
 GK6  plan-2  H3   0.020
 GK6  plan-3  C6   0.020
 GK6  plan-3  C7   0.020
 GK6  plan-3  C11  0.020
 GK6  plan-3  C10  0.020
 GK6  plan-3  N2   0.020
 GK6  plan-3  C9   0.020
 GK6  plan-3  C8   0.020
 GK6  plan-3  N3   0.020
 GK6  plan-3  H11  0.020
 GK6  plan-3  H9   0.020
 GK6  plan-3  H8   0.020
 GK6  plan-4  C5   0.020
 GK6  plan-4  N1   0.020
 GK6  plan-4  C6   0.020
 GK6  plan-4  O1   0.020
 GK6  plan-4  C7   0.020
 GK6  plan-4  HN1  0.020
 GK6  plan-5  O3   0.020
 GK6  plan-5  C24  0.020
 GK6  plan-5  N4   0.020
 GK6  plan-5  C25  0.020
 GK6  plan-5  C21  0.020
 GK6  plan-5  HN4  0.020

