# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 20:32:54 2020
#   Inital geometry file: a 155 line input string
#   Ligand name: (4-{(4S)-3-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-2-oxo-1,3-oxazolidin-4-yl}-2-fluorophenyl)boronic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)c1c(oc2cc(N3[C@H](COC3=O)c4ccc(B(O)O)c(F)c4)c(cc12)C5CC5)c6ccc(F)cc6
#
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
 K4J  K4J  '(4-{(4S)-3-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-2-oxo-1,3-oxazolidin-4-yl}-2-fluorophenyl)boronic acid'  ligand  62  39  .  2022-09-22  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_K4J
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
 K4J  C3   C  C     0   0.428   3.5445  -1.9035   1.3435
 K4J  C5   C  CR5   0  -0.176   2.5862  -1.1908   0.4689
 K4J  C6   C  CR5   0   0.431   2.7385  -0.0328  -0.2336
 K4J  N11  N  NR5   0  -0.599  -2.7125  -1.8956  -1.0959
 K4J  C12  C  CR15  0  -0.244  -3.8226  -1.3579  -0.3218
 K4J  C13  C  CH2   0  -0.198  -4.9875  -1.7737  -1.2298
 K4J  C17  C  CR6   0   0.167  -3.6623   0.1239  -0.0924
 K4J  C19  C  CR16  0  -0.301  -3.5596   2.3847  -0.9073
 K4J  O22  O  OH1   0  -0.623  -2.3927   5.1885  -0.3684
 K4J  O23  O  OH1   0  -0.618  -3.4590   4.9955   1.7131
 K4J  C24  C  CR6   0   0.503  -3.1062   1.9335   1.3643
 K4J  C26  C  CR16  0  -0.450  -3.3135   0.5803   1.1702
 K4J  C27  C  CR6   0   0.128  -0.8505  -2.8123   0.1739
 K4J  C29  C  CR56  0   0.158   1.2447  -1.6410   0.2070
 K4J  C30  C  CH1   0  -0.305  -1.7337  -3.9448   0.5603
 K4J  C31  C  CH2   0  -0.477  -2.5530  -3.8766   1.8228
 K4J  C32  C  CH2   0  -0.495  -1.4218  -4.8482   1.7105
 K4J  C33  C  CR6   0  -0.054   3.8581   0.8816  -0.4264
 K4J  C34  C  CR16  0  -0.272   5.1568   0.3942  -0.5817
 K4J  C35  C  CR16  0  -0.395   6.2206   1.2609  -0.7643
 K4J  C36  C  CR6   0   0.533   5.9685   2.6197  -0.7967
 K4J  C38  C  CR16  0  -0.399   4.6942   3.1367  -0.6594
 K4J  F25  F  F     0  -0.311  -2.7531   2.3347   2.5959
 K4J  C20  C  CR6   0  -0.285  -3.2176   2.8771   0.3571
 K4J  B21  B  B     0   0.529  -2.9942   4.4191   0.5786
 K4J  C18  C  CR16  0  -0.303  -3.7865   1.0388  -1.1350
 K4J  O14  O  O     0  -0.466  -4.3951  -2.0268  -2.5057
 K4J  C15  C  CR5   0   0.688  -3.0693  -2.1669  -2.3766
 K4J  O16  O  O     0  -0.473  -2.3536  -2.4887  -3.2904
 K4J  C10  C  CR6   0   0.273  -1.3670  -1.8080  -0.6738
 K4J  C9   C  CR16  0  -0.343  -0.6092  -0.7234  -1.0844
 K4J  C8   C  CR56  0   0.339   0.6894  -0.6735  -0.6227
 K4J  O7   O  O     0  -0.458   1.5980   0.2902  -0.8910
 K4J  C28  C  CR16  0  -0.476   0.4635  -2.7246   0.6073
 K4J  N2   N  NH1   0  -0.622   4.3243  -1.1409   2.1188
 K4J  C1   C  CH3   0  -0.519   5.3182  -1.7015   3.0032
 K4J  O4   O  O     0  -0.485   3.5811  -3.1278   1.3583
 K4J  C39  C  CR16  0  -0.264   3.6384   2.2597  -0.4768
 K4J  F37  F  F     0  -0.307   6.9933   3.4629  -0.9729
 K4J  H1   H  HCR5  0   0.307  -3.8979  -1.8659   0.6404
 K4J  H2   H  HCH2  0   0.278  -5.4577  -2.6901  -0.8705
 K4J  H3   H  HCH2  0   0.272  -5.7485  -1.0039  -1.3374
 K4J  H4   H  HCR6  0   0.267  -3.6674   3.0729  -1.7372
 K4J  H5   H  HOH1  0   0.484  -2.0306   4.6948  -1.1097
 K4J  H6   H  HOH1  0   0.489  -3.2907   5.9429   1.7651
 K4J  H7   H  HCR6  0   0.275  -3.1959  -0.1101   1.9969
 K4J  H8   H  HCH1  0   0.275  -2.2350  -4.4195  -0.2762
 K4J  H9   H  HCH2  0   0.252  -2.4107  -3.0166   2.4659
 K4J  H10  H  HCH2  0   0.258  -3.5691  -4.2485   1.7907
 K4J  H11  H  HCH2  0   0.260  -1.6568  -5.8979   1.5920
 K4J  H12  H  HCH2  0   0.254  -0.5385  -4.6627   2.3076
 K4J  H13  H  HCR6  0   0.277   5.3424  -0.6713  -0.5859
 K4J  H14  H  HCR6  0   0.290   7.2266   0.8843  -0.8922
 K4J  H15  H  HCR6  0   0.289   4.5278   4.2050  -0.6899
 K4J  H16  H  HCR6  0   0.264  -4.0567   0.7120  -2.1317
 K4J  H17  H  HCR6  0   0.280  -1.0239   0.0472  -1.7204
 K4J  H18  H  HCR6  0   0.248   0.8872  -3.4985   1.2310
 K4J  H19  H  HNH1  0   0.409   4.1784  -0.1455   2.1377
 K4J  H20  H  HCH3  0   0.243   6.0364  -2.3125   2.4568
 K4J  H21  H  HCH3  0   0.254   5.8537  -0.8841   3.4763
 K4J  H22  H  HCH3  0   0.241   4.8668  -2.3166   3.7827
 K4J  H23  H  HCR6  0   0.276   2.6404   2.6602  -0.3583

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
 K4J  C1   N2   single    1.444  0.020  1.444
 K4J  N2   C3   single    1.338  0.020  1.338
 K4J  O4   C3   double    1.225  0.020  1.225
 K4J  C3   C5   single    1.480  0.020  1.480
 K4J  O22  B21  single    1.360  0.020  1.360
 K4J  O23  B21  single    1.355  0.020  1.355
 K4J  C32  C31  single    1.495  0.020  1.495
 K4J  C32  C30  single    1.495  0.020  1.495
 K4J  C31  C30  single    1.507  0.020  1.507
 K4J  B21  C20  single    1.574  0.020  1.574
 K4J  C35  C34  aromatic  1.384  0.020  1.384
 K4J  C35  C36  aromatic  1.382  0.020  1.382
 K4J  C34  C33  aromatic  1.396  0.020  1.396
 K4J  C5   C29  aromatic  1.439  0.020  1.439
 K4J  C5   C6   aromatic  1.363  0.020  1.363
 K4J  F25  C24  single    1.343  0.020  1.343
 K4J  C28  C29  aromatic  1.395  0.020  1.395
 K4J  C28  C27  aromatic  1.386  0.020  1.386
 K4J  F37  C36  single    1.339  0.020  1.339
 K4J  C29  C8   aromatic  1.390  0.020  1.390
 K4J  C36  C38  aromatic  1.382  0.020  1.382
 K4J  C33  C6   single    1.458  0.020  1.458
 K4J  C33  C39  aromatic  1.397  0.020  1.397
 K4J  C20  C24  aromatic  1.385  0.020  1.385
 K4J  C20  C19  aromatic  1.399  0.020  1.399
 K4J  C30  C27  single    1.487  0.020  1.487
 K4J  C6   O7   aromatic  1.355  0.020  1.355
 K4J  C24  C26  aromatic  1.383  0.020  1.383
 K4J  C27  C10  aromatic  1.412  0.020  1.412
 K4J  C38  C39  aromatic  1.385  0.020  1.385
 K4J  C19  C18  aromatic  1.384  0.020  1.384
 K4J  C8   O7   aromatic  1.351  0.020  1.351
 K4J  C8   C9   aromatic  1.379  0.020  1.379
 K4J  C26  C17  aromatic  1.387  0.020  1.387
 K4J  C10  C9   aromatic  1.385  0.020  1.385
 K4J  C10  N11  single    1.413  0.020  1.413
 K4J  C18  C17  aromatic  1.393  0.020  1.393
 K4J  C17  C12  single    1.508  0.020  1.508
 K4J  N11  C12  single    1.456  0.020  1.456
 K4J  N11  C15  single    1.357  0.020  1.357
 K4J  C12  C13  single    1.534  0.020  1.534
 K4J  O16  C15  double    1.205  0.020  1.205
 K4J  C15  O14  single    1.340  0.020  1.340
 K4J  C13  O14  single    1.429  0.020  1.429
 K4J  C12  H1   single    0.970  0.020  1.090
 K4J  C13  H2   single    0.970  0.020  1.090
 K4J  C13  H3   single    0.970  0.020  1.090
 K4J  C19  H4   single    0.930  0.020  1.080
 K4J  O22  H5   single    0.850  0.020  0.980
 K4J  O23  H6   single    0.850  0.020  0.980
 K4J  C26  H7   single    0.930  0.020  1.080
 K4J  C30  H8   single    0.970  0.020  1.090
 K4J  C31  H9   single    0.970  0.020  1.090
 K4J  C31  H10  single    0.970  0.020  1.090
 K4J  C32  H11  single    0.970  0.020  1.090
 K4J  C32  H12  single    0.970  0.020  1.090
 K4J  C34  H13  single    0.930  0.020  1.080
 K4J  C35  H14  single    0.930  0.020  1.080
 K4J  C38  H15  single    0.930  0.020  1.080
 K4J  C18  H16  single    0.930  0.020  1.080
 K4J  C9   H17  single    0.930  0.020  1.080
 K4J  C28  H18  single    0.930  0.020  1.080
 K4J  N2   H19  single    0.860  0.020  1.020
 K4J  C1   H20  single    0.970  0.020  1.090
 K4J  C1   H21  single    0.970  0.020  1.090
 K4J  C1   H22  single    0.970  0.020  1.090
 K4J  C39  H23  single    0.930  0.020  1.080

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
 K4J  O4   C3   N2   123.04  3.000
 K4J  O4   C3   C5   120.51  3.000
 K4J  N2   C3   C5   116.43  3.000
 K4J  C29  C5   C6   106.03  3.000
 K4J  C6   C5   C3   129.89  3.000
 K4J  C29  C5   C3   124.08  3.000
 K4J  O7   C6   C33  115.63  3.000
 K4J  O7   C6   C5   111.00  3.000
 K4J  C33  C6   C5   133.36  3.000
 K4J  C10  N11  C15  123.01  3.000
 K4J  C15  N11  C12  112.03  3.000
 K4J  C10  N11  C12  122.97  3.000
 K4J  H1   C12  C17  109.31  3.000
 K4J  H1   C12  C13  110.08  3.000
 K4J  C17  C12  C13  115.91  3.000
 K4J  H1   C12  N11  110.47  3.000
 K4J  C13  C12  N11   99.45  3.000
 K4J  C17  C12  N11  111.26  3.000
 K4J  H3   C13  H2   109.00  3.000
 K4J  H3   C13  O14  109.08  3.000
 K4J  H2   C13  O14  108.90  3.000
 K4J  H3   C13  C12  113.45  3.000
 K4J  H2   C13  C12  111.10  3.000
 K4J  O14  C13  C12  105.16  3.000
 K4J  C18  C17  C26  119.19  3.000
 K4J  C18  C17  C12  121.48  3.000
 K4J  C26  C17  C12  119.24  3.000
 K4J  H4   C19  C18  118.39  3.000
 K4J  H4   C19  C20  119.53  3.000
 K4J  C18  C19  C20  122.07  3.000
 K4J  H5   O22  B21  114.38  3.000
 K4J  H6   O23  B21  113.80  3.000
 K4J  C20  C24  F25  119.00  3.000
 K4J  C20  C24  C26  123.56  3.000
 K4J  F25  C24  C26  117.43  3.000
 K4J  H7   C26  C24  120.02  3.000
 K4J  H7   C26  C17  120.81  3.000
 K4J  C24  C26  C17  119.17  3.000
 K4J  C28  C27  C10  119.30  3.000
 K4J  C10  C27  C30  118.70  3.000
 K4J  C28  C27  C30  121.99  3.000
 K4J  C28  C29  C8   119.23  3.000
 K4J  C8   C29  C5   105.27  3.000
 K4J  C28  C29  C5   135.48  3.000
 K4J  H8   C30  C32  115.16  3.000
 K4J  H8   C30  C31  114.50  3.000
 K4J  C32  C30  C31   59.75  3.000
 K4J  H8   C30  C27  114.04  3.000
 K4J  C31  C30  C27  120.41  3.000
 K4J  C32  C30  C27  122.41  3.000
 K4J  H10  C31  H9   114.44  3.000
 K4J  H10  C31  C32  118.98  3.000
 K4J  H9   C31  C32  117.46  3.000
 K4J  H10  C31  C30  118.03  3.000
 K4J  H9   C31  C30  117.51  3.000
 K4J  C32  C31  C30   59.75  3.000
 K4J  H12  C32  H11  113.82  3.000
 K4J  H12  C32  C31  117.68  3.000
 K4J  H11  C32  C31  118.31  3.000
 K4J  H12  C32  C30  119.41  3.000
 K4J  H11  C32  C30  117.16  3.000
 K4J  C31  C32  C30   60.50  3.000
 K4J  C39  C33  C34  119.14  3.000
 K4J  C39  C33  C6   120.18  3.000
 K4J  C34  C33  C6   120.67  3.000
 K4J  H13  C34  C35  118.97  3.000
 K4J  H13  C34  C33  120.27  3.000
 K4J  C35  C34  C33  120.74  3.000
 K4J  H14  C35  C36  120.60  3.000
 K4J  H14  C35  C34  120.82  3.000
 K4J  C36  C35  C34  118.58  3.000
 K4J  F37  C36  C38  118.90  3.000
 K4J  C38  C36  C35  122.24  3.000
 K4J  F37  C36  C35  118.85  3.000
 K4J  H15  C38  C39  120.79  3.000
 K4J  H15  C38  C36  120.57  3.000
 K4J  C39  C38  C36  118.64  3.000
 K4J  B21  C20  C24  123.64  3.000
 K4J  C24  C20  C19  115.92  3.000
 K4J  B21  C20  C19  120.44  3.000
 K4J  C20  B21  O23  119.08  3.000
 K4J  C20  B21  O22  121.27  3.000
 K4J  O23  B21  O22  119.60  3.000
 K4J  H16  C18  C19  119.07  3.000
 K4J  H16  C18  C17  120.86  3.000
 K4J  C19  C18  C17  120.07  3.000
 K4J  C15  O14  C13  110.04  3.000
 K4J  O16  C15  O14  122.88  3.000
 K4J  O14  C15  N11  109.29  3.000
 K4J  O16  C15  N11  127.83  3.000
 K4J  C9   C10  C27  122.32  3.000
 K4J  C9   C10  N11  118.74  3.000
 K4J  C27  C10  N11  118.93  3.000
 K4J  H17  C9   C8   122.14  3.000
 K4J  H17  C9   C10  121.48  3.000
 K4J  C8   C9   C10  116.37  3.000
 K4J  O7   C8   C9   126.33  3.000
 K4J  C9   C8   C29  123.42  3.000
 K4J  O7   C8   C29  110.25  3.000
 K4J  C8   O7   C6   107.43  3.000
 K4J  H18  C28  C29  120.17  3.000
 K4J  H18  C28  C27  120.45  3.000
 K4J  C29  C28  C27  119.37  3.000
 K4J  H19  N2   C1   118.20  3.000
 K4J  H19  N2   C3   119.35  3.000
 K4J  C1   N2   C3   122.33  3.000
 K4J  H22  C1   H21  108.50  3.000
 K4J  H22  C1   H20  108.36  3.000
 K4J  H21  C1   H20  108.39  3.000
 K4J  H22  C1   N2   111.83  3.000
 K4J  H21  C1   N2   108.30  3.000
 K4J  H20  C1   N2   111.36  3.000
 K4J  H23  C39  C38  118.91  3.000
 K4J  H23  C39  C33  120.44  3.000
 K4J  C38  C39  C33  120.65  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
 K4J  CONST_01  C27  C28  C29  C5    180.00   0.0  0
 K4J  CONST_02  O7   C8   C29  C5      0.00   0.0  0
 K4J  CONST_03  C9   C8   C29  C5    180.00   0.0  0
 K4J  CONST_06  C8   O7   C6   C5      0.00   0.0  0
 K4J  CONST_07  C28  C29  C5   C6    180.00   0.0  0
 K4J  CONST_08  C8   C29  C5   C6      0.00   0.0  0
 K4J  CONST_09  C35  C34  C33  C6    180.00   0.0  0
 K4J  CONST_10  C38  C39  C33  C6    180.00   0.0  0
 K4J  CONST_11  C29  C8   O7   C6      0.00   0.0  0
 K4J  CONST_12  C9   C8   O7   C6    180.00   0.0  0
 K4J  CONST_13  C20  C24  C26  C17     0.00   0.0  0
 K4J  CONST_14  C20  C19  C18  C17     0.00   0.0  0
 K4J  CONST_15  C26  C24  C20  C19     0.00   0.0  0
 K4J  CONST_16  C26  C17  C18  C19     0.00   0.0  0
 K4J  CONST_17  C18  C19  C20  C24     0.00   0.0  0
 K4J  CONST_18  C18  C17  C26  C24     0.00   0.0  0
 K4J  CONST_19  C8   C29  C28  C27     0.00   0.0  0
 K4J  CONST_20  C8   C9   C10  C27     0.00   0.0  0
 K4J  CONST_21  C33  C6   C5   C29   180.00   0.0  0
 K4J  CONST_22  O7   C6   C5   C29     0.00   0.0  0
 K4J  CONST_23  C10  C27  C28  C29     0.00   0.0  0
 K4J  CONST_24  C10  C9   C8   C29     0.00   0.0  0
 K4J  CONST_25  C36  C35  C34  C33     0.00   0.0  0
 K4J  CONST_26  C8   O7   C6   C33   180.00   0.0  0
 K4J  CONST_27  C36  C38  C39  C33     0.00   0.0  0
 K4J  CONST_28  C38  C36  C35  C34     0.00   0.0  0
 K4J  CONST_30  C38  C39  C33  C34     0.00   0.0  0
 K4J  CONST_31  C39  C33  C34  C35     0.00   0.0  0
 K4J  CONST_32  C39  C38  C36  C35     0.00   0.0  0
 K4J  CONST_33  O7   C8   C9   C10   180.00   0.0  0
 K4J  CONST_34  C28  C29  C8   C9      0.00   0.0  0
 K4J  CONST_35  C28  C27  C10  C9      0.00   0.0  0
 K4J  CONST_37  C28  C29  C8   O7    180.00   0.0  0
 K4J  CONST_38  C28  C27  C10  N11   180.00   0.0  0
 K4J  CONST_39  C30  C27  C10  N11     0.00   0.0  0
 K4J  CONST_40  C8   C9   C10  N11   180.00   0.0  0
 K4J  CONST_41  C24  C26  C17  C12   180.00   0.0  0
 K4J  CONST_42  C19  C18  C17  C12   180.00   0.0  0
 K4J  CONST_43  C30  C27  C28  C29   180.00   0.0  0
 K4J  CONST_44  C9   C10  C27  C30   180.00   0.0  0
 K4J  CONST_45  C28  C29  C5   C3      0.00   0.0  0
 K4J  CONST_46  C8   C29  C5   C3    180.00   0.0  0
 K4J  CONST_47  C33  C6   C5   C3      0.00   0.0  0
 K4J  CONST_48  O7   C6   C5   C3    180.00   0.0  0
 K4J  CONST_49  F25  C24  C26  C17   180.00   0.0  0
 K4J  CONST_50  F25  C24  C20  C19   180.00   0.0  0
 K4J  CONST_51  B21  C20  C24  C26   180.00   0.0  0
 K4J  CONST_52  F37  C36  C35  C34   180.00   0.0  0
 K4J  CONST_53  C18  C19  C20  B21   180.00   0.0  0
 K4J  CONST_54  F37  C36  C38  C39   180.00   0.0  0
 K4J  CONST_55  H18  C28  C29  C5      0.00   0.0  0
 K4J  CONST_56  H13  C34  C33  C6      0.00   0.0  0
 K4J  CONST_57  H23  C39  C33  C6      0.00   0.0  0
 K4J  CONST_58  H17  C9   C10  N11     0.00   0.0  0
 K4J  CONST_59  H7   C26  C17  C12     0.00   0.0  0
 K4J  CONST_60  H16  C18  C17  C12     0.00   0.0  0
 K4J  CONST_61  H4   C19  C18  C17   180.00   0.0  0
 K4J  CONST_62  H14  C35  C34  C33   180.00   0.0  0
 K4J  CONST_63  H15  C38  C39  C33   180.00   0.0  0
 K4J  CONST_64  C1   N2   C3   C5    180.00   0.0  0
 K4J  CONST_65  H19  N2   C3   C5      0.00   0.0  0
 K4J  CONST_66  O4   C3   N2   C1      0.00   0.0  0
 K4J  Var_01    C27  C10  N11  C12    86.80  30.0  2
 K4J  Var_02    O14  C15  N11  C12    -8.27  30.0  1
 K4J  Var_03    C31  C32  C30  C27   108.90  30.0  1
 K4J  Var_04    C28  C27  C30  C31    88.62  30.0  2
 K4J  Var_05    H2   C13  O14  C15  -102.74  30.0  1
 K4J  Var_06    N2   C3   C5   C6     38.71  30.0  2
 K4J  Var_07    O22  B21  C20  C19   -37.47  30.0  2
 K4J  Var_08    H20  C1   N2   C3     57.68  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
 K4J  chir_01  C12  C17  N11  C13  positiv
 K4J  chir_02  C30  C32  C31  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
 K4J  plan-1  C6   0.020
 K4J  plan-1  C33  0.020
 K4J  plan-1  C34  0.020
 K4J  plan-1  C35  0.020
 K4J  plan-1  C36  0.020
 K4J  plan-1  C38  0.020
 K4J  plan-1  C39  0.020
 K4J  plan-1  F37  0.020
 K4J  plan-1  H13  0.020
 K4J  plan-1  H14  0.020
 K4J  plan-1  H15  0.020
 K4J  plan-1  H23  0.020
 K4J  plan-2  C12  0.020
 K4J  plan-2  C17  0.020
 K4J  plan-2  C19  0.020
 K4J  plan-2  C24  0.020
 K4J  plan-2  C26  0.020
 K4J  plan-2  F25  0.020
 K4J  plan-2  C20  0.020
 K4J  plan-2  B21  0.020
 K4J  plan-2  C18  0.020
 K4J  plan-2  H4   0.020
 K4J  plan-2  H7   0.020
 K4J  plan-2  H16  0.020
 K4J  plan-3  C3   0.020
 K4J  plan-3  C5   0.020
 K4J  plan-3  C6   0.020
 K4J  plan-3  N11  0.020
 K4J  plan-3  C27  0.020
 K4J  plan-3  C29  0.020
 K4J  plan-3  C30  0.020
 K4J  plan-3  C33  0.020
 K4J  plan-3  C10  0.020
 K4J  plan-3  C9   0.020
 K4J  plan-3  C8   0.020
 K4J  plan-3  O7   0.020
 K4J  plan-3  C28  0.020
 K4J  plan-3  H17  0.020
 K4J  plan-3  H18  0.020
 K4J  plan-4  N11  0.020
 K4J  plan-4  C12  0.020
 K4J  plan-4  C15  0.020
 K4J  plan-4  C10  0.020
 K4J  plan-5  N11  0.020
 K4J  plan-5  O14  0.020
 K4J  plan-5  C15  0.020
 K4J  plan-5  O16  0.020
 K4J  plan-6  C3   0.020
 K4J  plan-6  C5   0.020
 K4J  plan-6  N2   0.020
 K4J  plan-6  C1   0.020
 K4J  plan-6  O4   0.020
 K4J  plan-6  H19  0.020

