# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May 13 12:12:48 2020
#   Inital geometry file: a 155 line input string
#   Ligand name: 2-({4-[4-(1H-benzimidazol-2-yl)piperazine-1-carbonyl]phenyl}methyl)-3-hydroxy-1-benzofuran-7-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)c1cccc2c(O)c(Cc3ccc(cc3)C(=O)N4CCN(CC4)c5[nH]c6ccccc6n5)oc12
#
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
 KYV  KYV  2-({4-[4-(1H-benzimidazol-2-yl)piperazine-1-carbonyl]phenyl}methyl)-3-hydroxy-1-benzofuran-7-carboxamide  ligand  62  37  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_KYV
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
 KYV  N1   N  NT    0  -0.460  -2.1017   2.5742  -0.0492
 KYV  N3   N  NR15  0  -0.754  -6.2253  -0.3298   0.4547
 KYV  C3   C  CR16  0  -0.260   5.6342  -3.2538  -1.6617
 KYV  N4   N  N     0  -0.541  -4.6334  -1.7565  -0.1753
 KYV  N2   N  NT    0  -0.535  -4.0347   0.5214   0.0310
 KYV  C9   C  CR6   0   0.137   3.0091   2.7013  -0.1110
 KYV  C1   C  CR6   0  -0.149   4.9572  -2.2353   0.4492
 KYV  C2   C  CR16  0  -0.295   5.2958  -3.3521  -0.3096
 KYV  C10  C  CR16  0  -0.300   2.5134   2.6267   1.1865
 KYV  C4   C  CR16  0  -0.321   5.6378  -2.0318  -2.3102
 KYV  C5   C  CR56  0  -0.045   5.3041  -0.8990  -1.5715
 KYV  C6   C  CR5   0   0.196   5.1756   0.5018  -1.8647
 KYV  C7   C  CR5   0   0.294   4.8058   1.1086  -0.7144
 KYV  C12  C  CR6   0  -0.084   0.2669   2.9675   0.3859
 KYV  C11  C  CR16  0  -0.256   1.1579   2.7751   1.4369
 KYV  O2   O  O     0  -0.483  -1.4695   4.0260   1.5655
 KYV  C13  C  C     0   0.523  -1.1739   3.2191   0.6941
 KYV  C24  C  CH2   0  -0.331  -1.8861   1.3466  -0.7946
 KYV  C23  C  CH2   0  -0.287  -2.6315   0.1916  -0.1456
 KYV  C16  C  CR5   0   0.740  -4.9173  -0.5074   0.1077
 KYV  C22  C  CR56  0   0.163  -5.8175  -2.4386  -0.0254
 KYV  C21  C  CR16  0  -0.349  -6.1070  -3.7883  -0.2016
 KYV  C20  C  CR16  0  -0.271  -7.4091  -4.2149   0.0260
 KYV  C19  C  CR16  0  -0.289  -8.4101  -3.3230   0.4207
 KYV  C18  C  CR16  0  -0.314  -8.1394  -1.9713   0.6026
 KYV  C17  C  CR56  0   0.326  -6.8383  -1.5591   0.3731
 KYV  C15  C  CH2   0  -0.314  -4.2684   1.7590   0.7557
 KYV  C14  C  CH2   0  -0.320  -3.5091   2.8941   0.0919
 KYV  C25  C  CR16  0  -0.248   0.7592   3.0463  -0.9146
 KYV  C26  C  CR16  0  -0.281   2.1173   2.9183  -1.1572
 KYV  O3   O  O     0  -0.443   4.6737   0.1883   0.2923
 KYV  C27  C  CR56  0   0.375   4.9834  -1.0145  -0.2169
 KYV  O    O  O     0  -0.470   4.9674  -1.4294   2.6776
 KYV  N    N  NH2   0  -0.804   3.9907  -3.4273   2.2884
 KYV  H1   H  HNR5  0   0.419  -6.6837   0.5341   0.6913
 KYV  H2   H  HCR6  0   0.265   5.8957  -4.1520  -2.2044
 KYV  H4   H  HCH2  0   0.289   4.7859   3.1421  -1.2302
 KYV  H5   H  HCH2  0   0.286   5.0679   2.8455   0.4749
 KYV  H6   H  HCR6  0   0.268   5.3212  -4.3276   0.1589
 KYV  H7   H  HCR6  0   0.255   3.1938   2.4664   2.0139
 KYV  H8   H  HCR6  0   0.265   5.8885  -1.9646  -3.3611
 KYV  H10  H  HCR6  0   0.261   0.7936   2.7336   2.4555
 KYV  H11  H  HCH2  0   0.256  -2.2318   1.4842  -1.8228
 KYV  H12  H  HCH2  0   0.284  -0.8309   1.0925  -0.8302
 KYV  H13  H  HCH2  0   0.235  -2.1660  -0.0475   0.8194
 KYV  H14  H  HCH2  0   0.275  -2.5473  -0.6859  -0.7823
 KYV  H15  H  HCR6  0   0.246  -5.3363  -4.4850  -0.5069
 KYV  H16  H  HCR6  0   0.246  -7.6547  -5.2610  -0.1053
 KYV  H17  H  HCR6  0   0.249  -9.4147  -3.6887   0.5891
 KYV  H18  H  HCR6  0   0.261  -8.9135  -1.2787   0.9074
 KYV  H19  H  HCH2  0   0.260  -5.3247   2.0226   0.7435
 KYV  H20  H  HCH2  0   0.248  -3.9606   1.6618   1.8042
 KYV  H21  H  HCH2  0   0.277  -3.6271   3.8033   0.6744
 KYV  H22  H  HCH2  0   0.260  -3.9232   3.0716  -0.9048
 KYV  H23  H  HCR6  0   0.271   0.0861   3.2237  -1.7444
 KYV  H24  H  HCR6  0   0.257   2.4868   2.9929  -2.1731
 KYV  H25  H  HNH2  0   0.413   3.6186  -4.0875   1.6280
 KYV  H26  H  HNH2  0   0.406   3.7508  -3.5590   3.2576
 KYV  H3   H  HOH1  0   0.480   5.9816   0.6500  -3.5887
 KYV  C8   C  CH2   0  -0.646   4.4816   2.5185  -0.3883
 KYV  C    C  C     0   0.484   4.6389  -2.3171   1.9055
 KYV  O1   O  OH1   0  -0.622   5.3309   1.1161  -3.0527

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
 KYV  O2   C13  double    1.224  0.020  1.224
 KYV  C25  C26  aromatic  1.385  0.020  1.385
 KYV  C25  C12  aromatic  1.393  0.020  1.393
 KYV  C26  C9   aromatic  1.392  0.020  1.392
 KYV  C13  C12  single    1.495  0.020  1.495
 KYV  C13  N1   single    1.353  0.020  1.353
 KYV  C12  C11  aromatic  1.391  0.020  1.391
 KYV  C14  N1   single    1.450  0.020  1.450
 KYV  C14  C15  single    1.518  0.020  1.518
 KYV  N1   C24  single    1.452  0.020  1.452
 KYV  C9   C8   single    1.509  0.020  1.509
 KYV  C9   C10  aromatic  1.391  0.020  1.391
 KYV  O1   C6   single    1.346  0.020  1.346
 KYV  C8   C7   single    1.483  0.020  1.483
 KYV  C11  C10  aromatic  1.386  0.020  1.386
 KYV  C15  N2   single    1.453  0.020  1.453
 KYV  C24  C23  single    1.520  0.020  1.520
 KYV  C6   C7   aromatic  1.352  0.020  1.352
 KYV  C6   C5   aromatic  1.437  0.020  1.437
 KYV  C7   O3   aromatic  1.370  0.020  1.370
 KYV  N2   C23  single    1.452  0.020  1.452
 KYV  N2   C16  single    1.358  0.020  1.358
 KYV  O3   C27  aromatic  1.342  0.020  1.342
 KYV  C5   C4   aromatic  1.393  0.020  1.393
 KYV  C5   C27  aromatic  1.397  0.020  1.397
 KYV  N3   C16  aromatic  1.365  0.020  1.365
 KYV  N3   C17  aromatic  1.376  0.020  1.376
 KYV  C16  N4   aromatic  1.312  0.020  1.312
 KYV  C4   C3   aromatic  1.383  0.020  1.383
 KYV  C27  C1   aromatic  1.391  0.020  1.391
 KYV  C17  C18  aromatic  1.384  0.020  1.384
 KYV  C17  C22  aromatic  1.405  0.020  1.405
 KYV  N4   C22  aromatic  1.375  0.020  1.375
 KYV  C18  C19  aromatic  1.391  0.020  1.391
 KYV  C1   C2   aromatic  1.392  0.020  1.392
 KYV  C1   C    single    1.493  0.020  1.493
 KYV  C3   C2   aromatic  1.397  0.020  1.397
 KYV  N    C    single    1.341  0.020  1.341
 KYV  C22  C21  aromatic  1.392  0.020  1.392
 KYV  C    O    double    1.221  0.020  1.221
 KYV  C19  C20  aromatic  1.398  0.020  1.398
 KYV  C21  C20  aromatic  1.389  0.020  1.389
 KYV  N3   H1   single    0.860  0.020  1.020
 KYV  C3   H2   single    0.930  0.020  1.080
 KYV  C8   H4   single    0.970  0.020  1.090
 KYV  C8   H5   single    0.970  0.020  1.090
 KYV  C2   H6   single    0.930  0.020  1.080
 KYV  C10  H7   single    0.930  0.020  1.080
 KYV  C4   H8   single    0.930  0.020  1.080
 KYV  C11  H10  single    0.930  0.020  1.080
 KYV  C24  H11  single    0.970  0.020  1.090
 KYV  C24  H12  single    0.970  0.020  1.090
 KYV  C23  H13  single    0.970  0.020  1.090
 KYV  C23  H14  single    0.970  0.020  1.090
 KYV  C21  H15  single    0.930  0.020  1.080
 KYV  C20  H16  single    0.930  0.020  1.080
 KYV  C19  H17  single    0.930  0.020  1.080
 KYV  C18  H18  single    0.930  0.020  1.080
 KYV  C15  H19  single    0.970  0.020  1.090
 KYV  C15  H20  single    0.970  0.020  1.090
 KYV  C14  H21  single    0.970  0.020  1.090
 KYV  C14  H22  single    0.970  0.020  1.090
 KYV  C25  H23  single    0.930  0.020  1.080
 KYV  C26  H24  single    0.930  0.020  1.080
 KYV  N    H25  single    0.860  0.020  1.020
 KYV  N    H26  single    0.860  0.020  1.020
 KYV  O1   H3   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
 KYV  C14  N1   C24  112.37  3.000
 KYV  C24  N1   C13  125.68  3.000
 KYV  C14  N1   C13  120.47  3.000
 KYV  H1   N3   C17  125.31  3.000
 KYV  H1   N3   C16  127.45  3.000
 KYV  C17  N3   C16  107.19  3.000
 KYV  H2   C3   C4   119.85  3.000
 KYV  H2   C3   C2   119.05  3.000
 KYV  C4   C3   C2   121.09  3.000
 KYV  C22  N4   C16  105.22  3.000
 KYV  C15  N2   C16  120.84  3.000
 KYV  C16  N2   C23  117.57  3.000
 KYV  C15  N2   C23  114.18  3.000
 KYV  C26  C9   C10  118.76  3.000
 KYV  C10  C9   C8   120.83  3.000
 KYV  C26  C9   C8   120.39  3.000
 KYV  C    C1   C27  121.28  3.000
 KYV  C    C1   C2   122.66  3.000
 KYV  C27  C1   C2   116.01  3.000
 KYV  H6   C2   C1   119.52  3.000
 KYV  H6   C2   C3   118.46  3.000
 KYV  C1   C2   C3   122.00  3.000
 KYV  H7   C10  C11  119.48  3.000
 KYV  H7   C10  C9   119.78  3.000
 KYV  C11  C10  C9   120.74  3.000
 KYV  H8   C4   C5   121.32  3.000
 KYV  H8   C4   C3   120.70  3.000
 KYV  C5   C4   C3   117.98  3.000
 KYV  C27  C5   C6   104.95  3.000
 KYV  C27  C5   C4   120.14  3.000
 KYV  C6   C5   C4   134.91  3.000
 KYV  C7   C6   C5   106.76  3.000
 KYV  C5   C6   O1   127.92  3.000
 KYV  C7   C6   O1   125.27  3.000
 KYV  O3   C7   C6   110.49  3.000
 KYV  O3   C7   C8   117.12  3.000
 KYV  C6   C7   C8   132.34  3.000
 KYV  C25  C12  C13  121.59  3.000
 KYV  C13  C12  C11  119.00  3.000
 KYV  C25  C12  C11  119.13  3.000
 KYV  H10  C11  C12  120.04  3.000
 KYV  H10  C11  C10  119.66  3.000
 KYV  C12  C11  C10  120.30  3.000
 KYV  O2   C13  C12  119.39  3.000
 KYV  C12  C13  N1   117.88  3.000
 KYV  O2   C13  N1   122.68  3.000
 KYV  H12  C24  H11  107.81  3.000
 KYV  H12  C24  C23  108.22  3.000
 KYV  H11  C24  C23  110.00  3.000
 KYV  H12  C24  N1   111.03  3.000
 KYV  H11  C24  N1   109.23  3.000
 KYV  C23  C24  N1   110.50  3.000
 KYV  H14  C23  H13  107.82  3.000
 KYV  H14  C23  C24  108.97  3.000
 KYV  H13  C23  C24  109.44  3.000
 KYV  H14  C23  N2   109.23  3.000
 KYV  H13  C23  N2   110.63  3.000
 KYV  C24  C23  N2   110.68  3.000
 KYV  N2   C16  N4   124.66  3.000
 KYV  N4   C16  N3   112.72  3.000
 KYV  N2   C16  N3   122.60  3.000
 KYV  C17  C22  C21  119.46  3.000
 KYV  C21  C22  N4   130.28  3.000
 KYV  C17  C22  N4   110.25  3.000
 KYV  H15  C21  C20  121.05  3.000
 KYV  H15  C21  C22  120.78  3.000
 KYV  C20  C21  C22  118.17  3.000
 KYV  H16  C20  C19  119.24  3.000
 KYV  H16  C20  C21  119.31  3.000
 KYV  C19  C20  C21  121.44  3.000
 KYV  H17  C19  C18  119.26  3.000
 KYV  H17  C19  C20  119.55  3.000
 KYV  C18  C19  C20  121.19  3.000
 KYV  H18  C18  C17  121.90  3.000
 KYV  H18  C18  C19  121.31  3.000
 KYV  C17  C18  C19  116.80  3.000
 KYV  C18  C17  C22  122.93  3.000
 KYV  C22  C17  N3   104.62  3.000
 KYV  C18  C17  N3   132.46  3.000
 KYV  H20  C15  H19  107.72  3.000
 KYV  H20  C15  C14  110.11  3.000
 KYV  H19  C15  C14  107.41  3.000
 KYV  H20  C15  N2   110.86  3.000
 KYV  H19  C15  N2   110.90  3.000
 KYV  C14  C15  N2   109.77  3.000
 KYV  H22  C14  H21  108.17  3.000
 KYV  H22  C14  C15  109.29  3.000
 KYV  H21  C14  C15  109.69  3.000
 KYV  H22  C14  N1   108.33  3.000
 KYV  H21  C14  N1   110.01  3.000
 KYV  C15  C14  N1   111.28  3.000
 KYV  H23  C25  C26  119.35  3.000
 KYV  H23  C25  C12  120.33  3.000
 KYV  C26  C25  C12  120.32  3.000
 KYV  H24  C26  C25  119.48  3.000
 KYV  H24  C26  C9   119.80  3.000
 KYV  C25  C26  C9   120.72  3.000
 KYV  C27  O3   C7   107.50  3.000
 KYV  O3   C27  C5   110.29  3.000
 KYV  C5   C27  C1   122.78  3.000
 KYV  O3   C27  C1   126.90  3.000
 KYV  H26  N    H25  117.27  3.000
 KYV  H26  N    C    119.87  3.000
 KYV  H25  N    C    122.35  3.000
 KYV  H5   C8   H4   106.78  3.000
 KYV  H5   C8   C7   109.91  3.000
 KYV  H4   C8   C7   108.23  3.000
 KYV  H5   C8   C9   109.99  3.000
 KYV  H4   C8   C9   110.16  3.000
 KYV  C7   C8   C9   111.64  3.000
 KYV  N    C    O    123.44  3.000
 KYV  O    C    C1   121.29  3.000
 KYV  N    C    C1   115.26  3.000
 KYV  H3   O1   C6   110.37  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
 KYV  CONST_01  C22  N4   C16  N3     0.00   0.0  0
 KYV  CONST_02  C19  C18  C17  N3   180.00   0.0  0
 KYV  CONST_03  N4   C22  C17  N3     0.00   0.0  0
 KYV  CONST_04  C21  C22  C17  N3   180.00   0.0  0
 KYV  CONST_05  C6   C5   C4   C3   180.00   0.0  0
 KYV  CONST_06  C27  C5   C4   C3     0.00   0.0  0
 KYV  CONST_07  C27  C1   C2   C3     0.00   0.0  0
 KYV  CONST_08  C17  N3   C16  N4     0.00   0.0  0
 KYV  CONST_09  C18  C17  C22  N4   180.00   0.0  0
 KYV  CONST_10  C20  C21  C22  N4   180.00   0.0  0
 KYV  CONST_11  C12  C25  C26  C9     0.00   0.0  0
 KYV  CONST_12  C12  C11  C10  C9     0.00   0.0  0
 KYV  CONST_13  C7   O3   C27  C1   180.00   0.0  0
 KYV  CONST_14  C6   C5   C27  C1   180.00   0.0  0
 KYV  CONST_15  C4   C5   C27  C1     0.00   0.0  0
 KYV  CONST_16  C4   C3   C2   C1     0.00   0.0  0
 KYV  CONST_17  O3   C27  C1   C2   180.00   0.0  0
 KYV  CONST_18  C5   C27  C1   C2     0.00   0.0  0
 KYV  CONST_19  C5   C4   C3   C2     0.00   0.0  0
 KYV  CONST_20  C25  C26  C9   C10    0.00   0.0  0
 KYV  CONST_21  C25  C12  C11  C10    0.00   0.0  0
 KYV  CONST_22  C7   C6   C5   C4   180.00   0.0  0
 KYV  CONST_23  O3   C27  C5   C4   180.00   0.0  0
 KYV  CONST_24  O3   C7   C6   C5     0.00   0.0  0
 KYV  CONST_25  C7   O3   C27  C5     0.00   0.0  0
 KYV  CONST_26  C27  O3   C7   C6     0.00   0.0  0
 KYV  CONST_27  O3   C27  C5   C6     0.00   0.0  0
 KYV  CONST_28  C27  C5   C6   C7     0.00   0.0  0
 KYV  CONST_29  C26  C25  C12  C11    0.00   0.0  0
 KYV  CONST_30  C26  C9   C10  C11    0.00   0.0  0
 KYV  CONST_31  C18  C17  N3   C16  180.00   0.0  0
 KYV  CONST_32  C22  C17  N3   C16    0.00   0.0  0
 KYV  CONST_33  C17  C22  N4   C16    0.00   0.0  0
 KYV  CONST_34  C21  C22  N4   C16  180.00   0.0  0
 KYV  CONST_35  C19  C18  C17  C22    0.00   0.0  0
 KYV  CONST_36  C19  C20  C21  C22    0.00   0.0  0
 KYV  CONST_37  C18  C17  C22  C21    0.00   0.0  0
 KYV  CONST_38  C18  C19  C20  C21    0.00   0.0  0
 KYV  CONST_39  C17  C18  C19  C20    0.00   0.0  0
 KYV  CONST_40  C17  C22  C21  C20    0.00   0.0  0
 KYV  CONST_41  C17  N3   C16  N2   180.00   0.0  0
 KYV  CONST_42  C22  N4   C16  N2   180.00   0.0  0
 KYV  CONST_43  C    C1   C2   C3   180.00   0.0  0
 KYV  CONST_44  C25  C26  C9   C8   180.00   0.0  0
 KYV  CONST_45  C11  C10  C9   C8   180.00   0.0  0
 KYV  CONST_46  C5   C6   C7   C8   180.00   0.0  0
 KYV  CONST_47  C27  O3   C7   C8   180.00   0.0  0
 KYV  CONST_48  O3   C7   C6   O1   180.00   0.0  0
 KYV  CONST_49  C4   C5   C6   O1     0.00   0.0  0
 KYV  CONST_50  C27  C5   C6   O1   180.00   0.0  0
 KYV  CONST_51  C13  C12  C11  C10  180.00   0.0  0
 KYV  CONST_52  C    C1   C27  C5   180.00   0.0  0
 KYV  CONST_53  C26  C25  C12  C13  180.00   0.0  0
 KYV  CONST_54  C    C1   C27  O3     0.00   0.0  0
 KYV  CONST_55  C14  N1   C13  C12  180.00   0.0  0
 KYV  CONST_57  H18  C18  C17  N3     0.00   0.0  0
 KYV  CONST_58  H1   N3   C16  N4   180.00   0.0  0
 KYV  CONST_59  H15  C21  C22  N4     0.00   0.0  0
 KYV  CONST_60  H23  C25  C26  C9   180.00   0.0  0
 KYV  CONST_61  H10  C11  C10  C9   180.00   0.0  0
 KYV  CONST_62  H2   C3   C2   C1   180.00   0.0  0
 KYV  CONST_63  H8   C4   C3   C2   180.00   0.0  0
 KYV  CONST_64  H24  C26  C9   C10  180.00   0.0  0
 KYV  CONST_65  H6   C2   C3   C4   180.00   0.0  0
 KYV  CONST_66  H7   C10  C11  C12  180.00   0.0  0
 KYV  CONST_67  H16  C20  C21  C22  180.00   0.0  0
 KYV  CONST_68  H17  C19  C20  C21  180.00   0.0  0
 KYV  CONST_69  C14  N1   C13  O2     0.00   0.0  0
 KYV  CONST_71  H25  N    C    C1     0.00   0.0  0
 KYV  CONST_72  H26  N    C    C1   180.00   0.0  0
 KYV  Var_01    N2   C15  C14  N1   -54.01  30.0  1
 KYV  Var_02    N2   C23  C24  N1    53.47  30.0  1
 KYV  Var_03    C15  N2   C16  N3    22.56  30.0  1
 KYV  Var_04    C15  C14  N1   C24   56.84  30.0  1
 KYV  Var_05    C14  N1   C24  C23  -56.10  30.0  1
 KYV  Var_06    C14  C15  N2   C23   53.97  30.0  1
 KYV  Var_07    C25  C12  C13  N1    49.54  30.0  2
 KYV  Var_08    C6   C7   C8   C9   109.47  30.0  2
 KYV  Var_09    C7   C8   C9   C10   93.09  30.0  2
 KYV  Var_10    N    C    C1   C2   -35.32  30.0  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
 KYV  plan-1  C9   0.020
 KYV  plan-1  C10  0.020
 KYV  plan-1  C12  0.020
 KYV  plan-1  C11  0.020
 KYV  plan-1  C13  0.020
 KYV  plan-1  C25  0.020
 KYV  plan-1  C26  0.020
 KYV  plan-1  H7   0.020
 KYV  plan-1  H10  0.020
 KYV  plan-1  H23  0.020
 KYV  plan-1  H24  0.020
 KYV  plan-1  C8   0.020
 KYV  plan-2  N3   0.020
 KYV  plan-2  N4   0.020
 KYV  plan-2  N2   0.020
 KYV  plan-2  C16  0.020
 KYV  plan-2  C22  0.020
 KYV  plan-2  C21  0.020
 KYV  plan-2  C20  0.020
 KYV  plan-2  C19  0.020
 KYV  plan-2  C18  0.020
 KYV  plan-2  C17  0.020
 KYV  plan-2  H1   0.020
 KYV  plan-2  H15  0.020
 KYV  plan-2  H16  0.020
 KYV  plan-2  H17  0.020
 KYV  plan-2  H18  0.020
 KYV  plan-3  C3   0.020
 KYV  plan-3  C1   0.020
 KYV  plan-3  C2   0.020
 KYV  plan-3  C4   0.020
 KYV  plan-3  C5   0.020
 KYV  plan-3  C6   0.020
 KYV  plan-3  C7   0.020
 KYV  plan-3  O3   0.020
 KYV  plan-3  C27  0.020
 KYV  plan-3  H2   0.020
 KYV  plan-3  H6   0.020
 KYV  plan-3  H8   0.020
 KYV  plan-3  C8   0.020
 KYV  plan-3  C    0.020
 KYV  plan-3  O1   0.020
 KYV  plan-4  C1   0.020
 KYV  plan-4  O    0.020
 KYV  plan-4  N    0.020
 KYV  plan-4  H25  0.020
 KYV  plan-4  H26  0.020
 KYV  plan-4  C    0.020
 KYV  plan-5  N1   0.020
 KYV  plan-5  C12  0.020
 KYV  plan-5  O2   0.020
 KYV  plan-5  C13  0.020
 KYV  plan-5  C24  0.020
 KYV  plan-5  C14  0.020

