# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May 15 08:50:19 2020
#   Inital geometry file: a 161 line input string
#   Ligand name: 2-[4-[[3-[3-(phenylmethyl)-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]ethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)Cc1ccc(COc2cccc(c2)c3c(Cc4ccccc4)cnc5c3cccc5C(F)(F)F)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
 KVB  KVB  '2-[4-[[3-[3-(phenylmethyl)-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]ethanoic acid'  ligand  63  39  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_KVB
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
 KVB  C7   C  CR16  0  -0.263   1.3346   3.2355   0.9615
 KVB  C8   C  CR16  0  -0.233   0.9650   3.7113  -0.2880
 KVB  C9   C  CR16  0  -0.294  -0.3575   3.6283  -0.7022
 KVB  C10  C  CR6   0   0.136  -1.3260   3.0648   0.1197
 KVB  C11  C  CH2   0  -0.597  -2.7551   2.9331  -0.3461
 KVB  C14  C  C     0   0.557   8.7521  -0.9000   1.7414
 KVB  C15  C  CH2   0  -0.689   7.3529  -0.9538   2.3047
 KVB  C16  C  CR16  0  -0.278   4.8915  -1.1742  -0.5660
 KVB  C19  C  CR16  0  -0.289   5.7965   0.7099   1.2454
 KVB  C20  C  CR16  0  -0.280   4.8398   1.0554   0.3015
 KVB  C21  C  CR6   0   0.092   4.3797   0.1188  -0.6166
 KVB  C22  C  CH2   0  -0.269   3.3207   0.4827  -1.6111
 KVB  C24  C  CR16  0  -0.334  -0.2528   0.2425  -1.0218
 KVB  C27  C  CR16  0  -0.229  -0.3067   1.3506  -3.5549
 KVB  C30  C  CR66  0   0.079  -3.3088  -0.8379  -0.6487
 KVB  C31  C  CR6   0   0.166  -2.7118   0.4388  -0.8173
 KVB  C32  C  CR6   0   0.001  -3.3048   1.5341  -0.2300
 KVB  C33  C  CR16  0  -0.119  -4.4781   1.3137   0.5240
 KVB  C35  C  CR66  0   0.221  -4.4884  -0.9278   0.1300
 KVB  F1   F  F     0  -0.305  -6.8059  -3.5519   1.2051
 KVB  F2   F  F     0  -0.313  -7.3486  -1.5550   0.6437
 KVB  F3   F  F     0  -0.313  -6.1516  -1.8970   2.4027
 KVB  C5   C  CR16  0  -0.282  -0.9494   2.6046   1.3795
 KVB  C6   C  CR16  0  -0.242   0.3702   2.6866   1.7978
 KVB  O12  O  O     0  -0.434   9.0384  -0.5501   0.6255
 KVB  O13  O  OH1   0  -0.592   9.6493  -1.2869   2.6409
 KVB  C17  C  CR16  0  -0.278   5.8457  -1.5196   0.3780
 KVB  C18  C  CR6   0   0.139   6.3102  -0.5809   1.2951
 KVB  C25  C  CR6   0   0.422   0.9429   0.4781  -1.6970
 KVB  C26  C  CR16  0  -0.382   0.9147   1.0316  -2.9746
 KVB  C28  C  CR16  0  -0.300  -1.4962   1.1414  -2.8785
 KVB  C29  C  CR6   0  -0.015  -1.4624   0.5913  -1.5991
 KVB  N34  N  N     0  -0.436  -5.0484   0.1548   0.7055
 KVB  C36  C  CR6   0  -0.255  -5.1028  -2.1972   0.3119
 KVB  C37  C  CR16  0  -0.317  -4.5593  -3.3129  -0.2662
 KVB  C38  C  CR16  0  -0.241  -3.3925  -3.2164  -1.0484
 KVB  C39  C  CR16  0  -0.321  -2.7811  -2.0103  -1.2380
 KVB  H1   H  HCR6  0   0.245   2.3670   3.2905   1.2826
 KVB  H2   H  HCR6  0   0.245   1.7091   4.1398  -0.9473
 KVB  H3   H  HCR6  0   0.240  -0.6331   3.9793  -1.6891
 KVB  H4   H  HCH2  0   0.275  -3.3927   3.6031   0.2375
 KVB  H5   H  HCH2  0   0.274  -2.8335   3.2730  -1.3816
 KVB  H6   H  HCH2  0   0.304   7.1780  -1.9604   2.6947
 KVB  H7   H  HCH2  0   0.307   7.3137  -0.2868   3.1708
 KVB  H8   H  HCR6  0   0.254   4.5446  -1.9182  -1.2733
 KVB  H9   H  HCR6  0   0.255   6.1459   1.4550   1.9500
 KVB  H10  H  HCR6  0   0.251   4.4532   2.0673   0.2774
 KVB  H11  H  HCH2  0   0.238   3.3604   1.5545  -1.8340
 KVB  H12  H  HCH2  0   0.239   3.4718  -0.0601  -2.5508
 KVB  H13  H  HCR6  0   0.253  -0.2246  -0.1671  -0.0197
 KVB  H14  H  HCR6  0   0.258  -0.3208   1.7758  -4.5502
 KVB  H15  H  HCR6  0   0.266  -4.9516   2.1648   1.0056
 KVB  H16  H  HCR6  0   0.241  -1.6905   2.1601   2.0347
 KVB  H17  H  HCR6  0   0.249   0.6484   2.3163   2.7764
 KVB  H18  H  HOH1  0   0.482  10.5400  -1.2391   2.2624
 KVB  H19  H  HCR6  0   0.255   6.2310  -2.5320   0.4011
 KVB  H20  H  HCR6  0   0.278   1.8239   1.2221  -3.5280
 KVB  H21  H  HCR6  0   0.250  -2.4419   1.4068  -3.3338
 KVB  H22  H  HCR6  0   0.280  -5.0131  -4.2853  -0.1377
 KVB  H23  H  HCR6  0   0.274  -2.9868  -4.1102  -1.5017
 KVB  H24  H  HCR6  0   0.270  -1.8897  -1.9460  -1.8475
 KVB  C4   C  CT    0   1.075  -6.3486  -2.2944   1.1394
 KVB  O23  O  O2    0  -0.468   2.0677   0.1427  -1.0363

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
 KVB  C7   C8   aromatic  1.387  0.020  1.387
 KVB  C7   C6   aromatic  1.390  0.020  1.390
 KVB  C8   C9   aromatic  1.388  0.020  1.388
 KVB  C27  C26  aromatic  1.389  0.020  1.389
 KVB  C27  C28  aromatic  1.384  0.020  1.384
 KVB  C6   C5   aromatic  1.387  0.020  1.387
 KVB  C26  C25  aromatic  1.393  0.020  1.393
 KVB  O12  C14  double    1.204  0.020  1.204
 KVB  C28  C29  aromatic  1.393  0.020  1.393
 KVB  C9   C10  aromatic  1.390  0.020  1.390
 KVB  C5   C10  aromatic  1.393  0.020  1.393
 KVB  C25  O23  single    1.347  0.020  1.347
 KVB  C25  C24  aromatic  1.393  0.020  1.393
 KVB  O13  C14  single    1.328  0.020  1.328
 KVB  C14  C15  single    1.509  0.020  1.509
 KVB  C10  C11  single    1.509  0.020  1.509
 KVB  O23  C22  single    1.420  0.020  1.420
 KVB  C29  C24  aromatic  1.385  0.020  1.385
 KVB  C29  C31  single    1.482  0.020  1.482
 KVB  C39  C38  aromatic  1.365  0.020  1.365
 KVB  C39  C30  aromatic  1.414  0.020  1.414
 KVB  C16  C17  aromatic  1.386  0.020  1.386
 KVB  C16  C21  aromatic  1.392  0.020  1.392
 KVB  C17  C18  aromatic  1.392  0.020  1.392
 KVB  C22  C21  single    1.498  0.020  1.498
 KVB  C38  C37  aromatic  1.408  0.020  1.408
 KVB  C21  C20  aromatic  1.390  0.020  1.390
 KVB  C31  C30  aromatic  1.419  0.020  1.419
 KVB  C31  C32  aromatic  1.377  0.020  1.377
 KVB  C18  C15  single    1.499  0.020  1.499
 KVB  C18  C19  aromatic  1.390  0.020  1.390
 KVB  C20  C19  aromatic  1.388  0.020  1.388
 KVB  C30  C35  aromatic  1.416  0.020  1.416
 KVB  C11  C32  single    1.508  0.020  1.508
 KVB  C32  C33  aromatic  1.412  0.020  1.412
 KVB  C37  C36  aromatic  1.369  0.020  1.369
 KVB  C35  C36  aromatic  1.422  0.020  1.422
 KVB  C35  N34  aromatic  1.348  0.020  1.348
 KVB  C36  C4   single    1.499  0.020  1.499
 KVB  C33  N34  aromatic  1.304  0.020  1.304
 KVB  F2   C4   single    1.339  0.020  1.339
 KVB  F1   C4   single    1.340  0.020  1.340
 KVB  C4   F3   single    1.339  0.020  1.339
 KVB  C7   H1   single    0.930  0.020  1.080
 KVB  C8   H2   single    0.930  0.020  1.080
 KVB  C9   H3   single    0.930  0.020  1.080
 KVB  C11  H4   single    0.970  0.020  1.090
 KVB  C11  H5   single    0.970  0.020  1.090
 KVB  C15  H6   single    0.970  0.020  1.090
 KVB  C15  H7   single    0.970  0.020  1.090
 KVB  C16  H8   single    0.930  0.020  1.080
 KVB  C19  H9   single    0.930  0.020  1.080
 KVB  C20  H10  single    0.930  0.020  1.080
 KVB  C22  H11  single    0.970  0.020  1.090
 KVB  C22  H12  single    0.970  0.020  1.090
 KVB  C24  H13  single    0.930  0.020  1.080
 KVB  C27  H14  single    0.930  0.020  1.080
 KVB  C33  H15  single    0.930  0.020  1.080
 KVB  C5   H16  single    0.930  0.020  1.080
 KVB  C6   H17  single    0.930  0.020  1.080
 KVB  O13  H18  single    0.850  0.020  0.980
 KVB  C17  H19  single    0.930  0.020  1.080
 KVB  C26  H20  single    0.930  0.020  1.080
 KVB  C28  H21  single    0.930  0.020  1.080
 KVB  C37  H22  single    0.930  0.020  1.080
 KVB  C38  H23  single    0.930  0.020  1.080
 KVB  C39  H24  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
 KVB  H1   C7   C6   120.22  3.000
 KVB  H1   C7   C8   120.25  3.000
 KVB  C6   C7   C8   119.52  3.000
 KVB  H2   C8   C9   119.78  3.000
 KVB  H2   C8   C7   120.08  3.000
 KVB  C9   C8   C7   120.14  3.000
 KVB  H3   C9   C10  119.54  3.000
 KVB  H3   C9   C8   119.66  3.000
 KVB  C10  C9   C8   120.78  3.000
 KVB  C5   C10  C11  120.42  3.000
 KVB  C11  C10  C9   120.86  3.000
 KVB  C5   C10  C9   118.71  3.000
 KVB  H5   C11  H4   105.87  3.000
 KVB  H5   C11  C32  109.60  3.000
 KVB  H4   C11  C32  108.35  3.000
 KVB  H5   C11  C10  109.47  3.000
 KVB  H4   C11  C10  109.51  3.000
 KVB  C32  C11  C10  113.73  3.000
 KVB  O13  C14  O12  123.49  3.000
 KVB  O13  C14  C15  111.29  3.000
 KVB  O12  C14  C15  125.22  3.000
 KVB  H7   C15  H6   105.85  3.000
 KVB  H7   C15  C18  110.90  3.000
 KVB  H6   C15  C18  110.98  3.000
 KVB  H7   C15  C14  107.88  3.000
 KVB  H6   C15  C14  108.31  3.000
 KVB  C18  C15  C14  112.63  3.000
 KVB  H8   C16  C17  119.60  3.000
 KVB  H8   C16  C21  119.77  3.000
 KVB  C17  C16  C21  120.63  3.000
 KVB  H9   C19  C18  119.75  3.000
 KVB  H9   C19  C20  119.57  3.000
 KVB  C18  C19  C20  120.68  3.000
 KVB  H10  C20  C21  119.77  3.000
 KVB  H10  C20  C19  119.58  3.000
 KVB  C21  C20  C19  120.65  3.000
 KVB  C22  C21  C20  120.59  3.000
 KVB  C20  C21  C16  118.71  3.000
 KVB  C22  C21  C16  120.67  3.000
 KVB  H12  C22  H11  107.77  3.000
 KVB  H12  C22  O23  110.50  3.000
 KVB  H11  C22  O23  110.41  3.000
 KVB  H12  C22  C21  110.59  3.000
 KVB  H11  C22  C21  110.32  3.000
 KVB  O23  C22  C21  107.28  3.000
 KVB  H13  C24  C29  120.25  3.000
 KVB  H13  C24  C25  119.34  3.000
 KVB  C29  C24  C25  120.33  3.000
 KVB  H14  C27  C28  119.83  3.000
 KVB  H14  C27  C26  119.06  3.000
 KVB  C28  C27  C26  121.10  3.000
 KVB  C39  C30  C35  119.16  3.000
 KVB  C35  C30  C31  118.21  3.000
 KVB  C39  C30  C31  122.63  3.000
 KVB  C29  C31  C32  120.42  3.000
 KVB  C32  C31  C30  118.92  3.000
 KVB  C29  C31  C30  120.66  3.000
 KVB  C33  C32  C31  117.48  3.000
 KVB  C33  C32  C11  119.27  3.000
 KVB  C31  C32  C11  123.25  3.000
 KVB  H15  C33  N34  116.35  3.000
 KVB  H15  C33  C32  118.46  3.000
 KVB  N34  C33  C32  125.19  3.000
 KVB  C36  C35  N34  118.88  3.000
 KVB  N34  C35  C30  121.99  3.000
 KVB  C36  C35  C30  119.14  3.000
 KVB  H16  C5   C6   119.49  3.000
 KVB  H16  C5   C10  119.80  3.000
 KVB  C6   C5   C10  120.70  3.000
 KVB  H17  C6   C5   119.80  3.000
 KVB  H17  C6   C7   120.06  3.000
 KVB  C5   C6   C7   120.14  3.000
 KVB  H18  O13  C14  110.01  3.000
 KVB  H19  C17  C18  119.83  3.000
 KVB  H19  C17  C16  119.48  3.000
 KVB  C18  C17  C16  120.69  3.000
 KVB  C17  C18  C19  118.64  3.000
 KVB  C19  C18  C15  120.82  3.000
 KVB  C17  C18  C15  120.54  3.000
 KVB  C26  C25  O23  124.47  3.000
 KVB  O23  C25  C24  115.90  3.000
 KVB  C26  C25  C24  119.63  3.000
 KVB  H20  C26  C25  121.50  3.000
 KVB  H20  C26  C27  119.01  3.000
 KVB  C25  C26  C27  119.49  3.000
 KVB  H21  C28  C29  120.28  3.000
 KVB  H21  C28  C27  120.53  3.000
 KVB  C29  C28  C27  119.18  3.000
 KVB  C28  C29  C31  120.31  3.000
 KVB  C31  C29  C24  119.38  3.000
 KVB  C28  C29  C24  120.23  3.000
 KVB  C35  N34  C33  118.20  3.000
 KVB  C37  C36  C4   120.68  3.000
 KVB  C4   C36  C35  119.19  3.000
 KVB  C37  C36  C35  120.13  3.000
 KVB  H22  C37  C38  118.40  3.000
 KVB  H22  C37  C36  121.09  3.000
 KVB  C38  C37  C36  120.51  3.000
 KVB  H23  C38  C39  120.26  3.000
 KVB  H23  C38  C37  119.16  3.000
 KVB  C39  C38  C37  120.58  3.000
 KVB  H24  C39  C38  119.98  3.000
 KVB  H24  C39  C30  119.53  3.000
 KVB  C38  C39  C30  120.48  3.000
 KVB  C36  C4   F3   112.30  3.000
 KVB  F3   C4   F2   107.18  3.000
 KVB  C36  C4   F2   112.37  3.000
 KVB  F3   C4   F1   106.41  3.000
 KVB  F2   C4   F1   106.35  3.000
 KVB  C36  C4   F1   111.82  3.000
 KVB  C25  O23  C22  118.60  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
 KVB  CONST_01  C10  C9   C8   C7     0.00   0.0  0
 KVB  CONST_02  C10  C5   C6   C7     0.00   0.0  0
 KVB  CONST_03  C5   C6   C7   C8     0.00   0.0  0
 KVB  CONST_04  C5   C10  C9   C8     0.00   0.0  0
 KVB  CONST_05  C6   C7   C8   C9     0.00   0.0  0
 KVB  CONST_06  C6   C5   C10  C9     0.00   0.0  0
 KVB  CONST_07  C19  C18  C17  C16    0.00   0.0  0
 KVB  CONST_08  C19  C20  C21  C16    0.00   0.0  0
 KVB  CONST_09  C17  C16  C21  C20    0.00   0.0  0
 KVB  CONST_10  C17  C18  C19  C20    0.00   0.0  0
 KVB  CONST_11  C18  C17  C16  C21    0.00   0.0  0
 KVB  CONST_12  C18  C19  C20  C21    0.00   0.0  0
 KVB  CONST_13  C27  C26  C25  C24    0.00   0.0  0
 KVB  CONST_14  C27  C28  C29  C24    0.00   0.0  0
 KVB  CONST_17  C31  C29  C28  C27  180.00   0.0  0
 KVB  CONST_18  C37  C38  C39  C30    0.00   0.0  0
 KVB  CONST_20  C33  C32  C31  C30    0.00   0.0  0
 KVB  CONST_21  C37  C36  C35  C30    0.00   0.0  0
 KVB  CONST_22  C33  N34  C35  C30    0.00   0.0  0
 KVB  CONST_23  C25  C24  C29  C31  180.00   0.0  0
 KVB  CONST_24  C38  C39  C30  C31  180.00   0.0  0
 KVB  CONST_25  C36  C35  C30  C31  180.00   0.0  0
 KVB  CONST_26  N34  C35  C30  C31    0.00   0.0  0
 KVB  CONST_27  N34  C33  C32  C31    0.00   0.0  0
 KVB  CONST_29  C39  C30  C31  C32  180.00   0.0  0
 KVB  CONST_30  C35  C30  C31  C32    0.00   0.0  0
 KVB  CONST_31  C35  N34  C33  C32    0.00   0.0  0
 KVB  CONST_32  C29  C31  C32  C33  180.00   0.0  0
 KVB  CONST_33  C36  C35  N34  C33  180.00   0.0  0
 KVB  CONST_34  C38  C39  C30  C35    0.00   0.0  0
 KVB  CONST_35  C29  C31  C30  C35  180.00   0.0  0
 KVB  CONST_36  C38  C37  C36  C35    0.00   0.0  0
 KVB  CONST_37  C28  C27  C26  C25    0.00   0.0  0
 KVB  CONST_38  C28  C29  C24  C25    0.00   0.0  0
 KVB  CONST_39  C29  C28  C27  C26    0.00   0.0  0
 KVB  CONST_40  C29  C24  C25  C26    0.00   0.0  0
 KVB  CONST_41  C39  C30  C31  C29    0.00   0.0  0
 KVB  CONST_42  C39  C30  C35  N34  180.00   0.0  0
 KVB  CONST_43  C37  C36  C35  N34  180.00   0.0  0
 KVB  CONST_44  C39  C38  C37  C36    0.00   0.0  0
 KVB  CONST_45  C39  C30  C35  C36    0.00   0.0  0
 KVB  CONST_46  C11  C10  C9   C8   180.00   0.0  0
 KVB  CONST_47  C6   C5   C10  C11  180.00   0.0  0
 KVB  CONST_48  C29  C31  C32  C11    0.00   0.0  0
 KVB  CONST_49  C30  C31  C32  C11  180.00   0.0  0
 KVB  CONST_50  N34  C33  C32  C11  180.00   0.0  0
 KVB  CONST_51  C16  C17  C18  C15  180.00   0.0  0
 KVB  CONST_52  C20  C19  C18  C15  180.00   0.0  0
 KVB  CONST_53  C22  C21  C20  C19  180.00   0.0  0
 KVB  CONST_54  C17  C16  C21  C22  180.00   0.0  0
 KVB  CONST_55  O23  C25  C26  C27  180.00   0.0  0
 KVB  CONST_56  C4   C36  C35  C30  180.00   0.0  0
 KVB  CONST_57  C38  C37  C36  C4   180.00   0.0  0
 KVB  CONST_58  N34  C35  C36  C4     0.00   0.0  0
 KVB  CONST_59  C29  C24  C25  O23  180.00   0.0  0
 KVB  CONST_60  H3   C9   C8   C7   180.00   0.0  0
 KVB  CONST_61  H16  C5   C6   C7   180.00   0.0  0
 KVB  CONST_62  H17  C6   C7   C8   180.00   0.0  0
 KVB  CONST_63  H1   C7   C8   C9   180.00   0.0  0
 KVB  CONST_64  H2   C8   C9   C10  180.00   0.0  0
 KVB  CONST_65  H10  C20  C21  C16  180.00   0.0  0
 KVB  CONST_66  H19  C17  C18  C19  180.00   0.0  0
 KVB  CONST_67  H8   C16  C21  C20  180.00   0.0  0
 KVB  CONST_68  H9   C19  C20  C21  180.00   0.0  0
 KVB  CONST_69  H20  C26  C25  C24  180.00   0.0  0
 KVB  CONST_70  H21  C28  C29  C24  180.00   0.0  0
 KVB  CONST_71  H23  C38  C39  C30  180.00   0.0  0
 KVB  CONST_72  H13  C24  C29  C31    0.00   0.0  0
 KVB  CONST_73  H24  C39  C30  C31    0.00   0.0  0
 KVB  CONST_74  H15  C33  C32  C31  180.00   0.0  0
 KVB  CONST_75  H22  C37  C36  C35  180.00   0.0  0
 KVB  CONST_76  H14  C27  C26  C25  180.00   0.0  0
 KVB  CONST_77  H18  O13  C14  C15  180.00   0.0  0
 KVB  Var_01    C32  C11  C10  C9   126.69  30.0  2
 KVB  Var_02    C31  C32  C11  C10  -56.06  30.0  2
 KVB  Var_03    C17  C18  C15  C14   82.19  30.0  2
 KVB  Var_04    O23  C22  C21  C16   85.52  30.0  3
 KVB  Var_05    C26  C25  O23  C22    6.21  30.0  2
 KVB  Var_06    F2   C4   C36  C35   60.04  30.0  2
 KVB  Var_07    C18  C15  C14  O12    2.78  30.0  3

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
 KVB  plan-1  C7   0.020
 KVB  plan-1  C8   0.020
 KVB  plan-1  C9   0.020
 KVB  plan-1  C10  0.020
 KVB  plan-1  C11  0.020
 KVB  plan-1  C5   0.020
 KVB  plan-1  C6   0.020
 KVB  plan-1  H1   0.020
 KVB  plan-1  H2   0.020
 KVB  plan-1  H3   0.020
 KVB  plan-1  H16  0.020
 KVB  plan-1  H17  0.020
 KVB  plan-2  C15  0.020
 KVB  plan-2  C16  0.020
 KVB  plan-2  C19  0.020
 KVB  plan-2  C20  0.020
 KVB  plan-2  C21  0.020
 KVB  plan-2  C22  0.020
 KVB  plan-2  C17  0.020
 KVB  plan-2  C18  0.020
 KVB  plan-2  H8   0.020
 KVB  plan-2  H9   0.020
 KVB  plan-2  H10  0.020
 KVB  plan-2  H19  0.020
 KVB  plan-3  C24  0.020
 KVB  plan-3  C27  0.020
 KVB  plan-3  C31  0.020
 KVB  plan-3  C25  0.020
 KVB  plan-3  C26  0.020
 KVB  plan-3  C28  0.020
 KVB  plan-3  C29  0.020
 KVB  plan-3  H13  0.020
 KVB  plan-3  H14  0.020
 KVB  plan-3  H20  0.020
 KVB  plan-3  H21  0.020
 KVB  plan-3  O23  0.020
 KVB  plan-4  C11  0.020
 KVB  plan-4  C30  0.020
 KVB  plan-4  C31  0.020
 KVB  plan-4  C32  0.020
 KVB  plan-4  C33  0.020
 KVB  plan-4  C35  0.020
 KVB  plan-4  C29  0.020
 KVB  plan-4  N34  0.020
 KVB  plan-4  C36  0.020
 KVB  plan-4  C37  0.020
 KVB  plan-4  C38  0.020
 KVB  plan-4  C39  0.020
 KVB  plan-4  H15  0.020
 KVB  plan-4  H22  0.020
 KVB  plan-4  H23  0.020
 KVB  plan-4  H24  0.020
 KVB  plan-4  C4   0.020
 KVB  plan-5  C14  0.020
 KVB  plan-5  C15  0.020
 KVB  plan-5  O12  0.020
 KVB  plan-5  O13  0.020
 KVB  plan-5  H18  0.020

