# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 00:41:30 2020
#   Inital geometry file: a 145 line input string
#   Ligand name: 2-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)N1CCN(CC1)Cc2oc(nc2)c3cc(cc4[nH]ncc34)c5cccc6[nH]ccc56
#
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
 VVX  VVX  2-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazole  ligand  61  33  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_VVX
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
 VVX  C2    C  CH3   0  -0.665  -7.3714  -1.6772  -2.1593
 VVX  C1    C  CH1   0  -0.083  -6.3279  -2.3358  -1.2637
 VVX  C     C  CH3   0  -0.677  -5.3256  -3.1377  -2.1001
 VVX  N     N  NT    0  -0.420  -5.7323  -1.3623  -0.3516
 VVX  C25   C  CH2   0  -0.286  -5.0259  -1.9633   0.7600
 VVX  C24   C  CH2   0  -0.284  -4.6565  -0.9039   1.7820
 VVX  N1    N  NT    0  -0.423  -3.8333   0.1203   1.1665
 VVX  C4    C  CH2   0  -0.279  -4.5302   0.7145   0.0410
 VVX  C3    C  CH2   0  -0.292  -4.9033  -0.3502  -0.9742
 VVX  C5    C  CH2   0  -0.386  -3.4019   1.1125   2.1315
 VVX  C6    C  CR5   0   0.333  -2.2898   1.9439   1.6134
 VVX  O     O  O     0  -0.423  -1.1148   1.3359   1.3096
 VVX  C8    C  CR5   0   0.479  -0.3003   2.3059   0.8727
 VVX  N2    N  N     0  -0.440  -0.8549   3.4735   0.8736
 VVX  C7    C  CR15  0  -0.233  -2.1286   3.2580   1.3441
 VVX  C9    C  CR6   0   0.006   1.0497   1.9602   0.4683
 VVX  C15   C  CR56  0  -0.104   1.9096   2.9455  -0.0570
 VVX  C14   C  CR15  0  -0.158   1.8425   4.3353  -0.3404
 VVX  N4    N  N     0  -0.218   2.9767   4.7590  -0.8425
 VVX  N3    N  NR15  0  -0.554   3.7921   3.7076  -0.9024
 VVX  C13   C  CR56  0   0.457   3.2083   2.5773  -0.4443
 VVX  C12   C  CR16  0  -0.358   3.6976   1.2747  -0.3280
 VVX  C11   C  CR6   0   0.072   2.8459   0.3168   0.1894
 VVX  C10   C  CR16  0  -0.402   1.5324   0.6709   0.5786
 VVX  C16   C  CR6   0   0.028   3.2968  -1.0781   0.3638
 VVX  C23   C  CR56  0   0.036   4.0490  -1.7430  -0.6247
 VVX  C22   C  CR15  0  -0.453   4.5124  -1.3954  -1.9330
 VVX  C21   C  CR15  0  -0.022   5.1799  -2.4838  -2.4166
 VVX  N5    N  NR15  0  -0.679   5.1569  -3.4866  -1.4934
 VVX  C20   C  CR56  0   0.357   4.4701  -3.0735  -0.3903
 VVX  C19   C  CR16  0  -0.316   4.1678  -3.7626   0.7821
 VVX  C18   C  CR16  0  -0.270   3.4209  -3.0945   1.7313
 VVX  C17   C  CR16  0  -0.339   2.9923  -1.7764   1.5237
 VVX  H21C  H  HCH3  0   0.230  -7.9363  -2.4367  -2.7006
 VVX  H22C  H  HCH3  0   0.228  -8.0752  -1.0886  -1.5700
 VVX  H23C  H  HCH3  0   0.218  -6.9203  -1.0198  -2.9050
 VVX  H1    H  HCH1  0   0.222  -6.8594  -3.0451  -0.6193
 VVX  HC1   H  HCH3  0   0.219  -4.7778  -2.4985  -2.7949
 VVX  HC2   H  HCH3  0   0.230  -4.5975  -3.6588  -1.4768
 VVX  HC3   H  HCH3  0   0.229  -5.8466  -3.8914  -2.6925
 VVX  H251  H  HCH2  0   0.233  -5.6707  -2.7052   1.2369
 VVX  H252  H  HCH2  0   0.192  -4.1051  -2.4825   0.4465
 VVX  H31C  H  HCH2  0   0.194  -3.9758  -0.7669  -1.4001
 VVX  H32C  H  HCH2  0   0.238  -5.4469   0.1272  -1.7910
 VVX  H241  H  HCH2  0   0.193  -5.5803  -0.4827   2.2145
 VVX  H242  H  HCH2  0   0.238  -4.0970  -1.3685   2.5974
 VVX  H41C  H  HCH2  0   0.193  -5.4432   1.2410   0.3687
 VVX  H42C  H  HCH2  0   0.239  -3.8844   1.4521  -0.4405
 VVX  H51C  H  HCH2  0   0.232  -4.2134   1.7887   2.4424
 VVX  H52C  H  HCH2  0   0.268  -3.0706   0.5913   3.0348
 VVX  H7    H  HCR5  0   0.272  -2.8455   4.0555   1.4566
 VVX  H10   H  HCR6  0   0.258   0.8919  -0.1117   0.9634
 VVX  H14   H  HCR5  0   0.266   1.0172   5.0113  -0.1908
 VVX  H3    H  HNR5  0   0.419   4.7238   3.8163  -1.2690
 VVX  H12   H  HCR6  0   0.278   4.7136   1.0337  -0.6104
 VVX  H17   H  HCR6  0   0.249   2.4286  -1.2840   2.3065
 VVX  H22   H  HCR5  0   0.251   4.3664  -0.4657  -2.4578
 VVX  H21   H  HCR5  0   0.283   5.6765  -2.6220  -3.3634
 VVX  H5    H  HNR5  0   0.411   5.5810  -4.3914  -1.6132
 VVX  H19   H  HCR6  0   0.262   4.5016  -4.7798   0.9419
 VVX  H18   H  HCR6  0   0.252   3.1654  -3.5912   2.6582

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
 VVX  C2   C1    single    1.525  0.020  1.525
 VVX  C1   C     single    1.532  0.020  1.532
 VVX  C1   N     single    1.461  0.020  1.461
 VVX  N    C25   single    1.448  0.020  1.448
 VVX  N    C3    single    1.449  0.020  1.449
 VVX  C25  C24   single    1.518  0.020  1.518
 VVX  C24  N1    single    1.451  0.020  1.451
 VVX  N1   C4    single    1.451  0.020  1.451
 VVX  N1   C5    single    1.450  0.020  1.450
 VVX  C4   C3    single    1.518  0.020  1.518
 VVX  C5   C6    single    1.482  0.020  1.482
 VVX  C6   O     aromatic  1.357  0.020  1.357
 VVX  C6   C7    aromatic  1.351  0.020  1.351
 VVX  O    C8    aromatic  1.340  0.020  1.340
 VVX  C8   N2    aromatic  1.293  0.020  1.293
 VVX  C8   C9    single    1.451  0.020  1.451
 VVX  N2   C7    aromatic  1.375  0.020  1.375
 VVX  C9   C15   aromatic  1.409  0.020  1.409
 VVX  C9   C10   aromatic  1.381  0.020  1.381
 VVX  C15  C14   aromatic  1.420  0.020  1.420
 VVX  C15  C13   aromatic  1.404  0.020  1.404
 VVX  C14  N4    aromatic  1.311  0.020  1.311
 VVX  N4   N3    aromatic  1.332  0.020  1.332
 VVX  N3   C13   aromatic  1.352  0.020  1.352
 VVX  C13  C12   aromatic  1.396  0.020  1.396
 VVX  C12  C11   aromatic  1.382  0.020  1.382
 VVX  C11  C10   aromatic  1.415  0.020  1.415
 VVX  C11  C16   single    1.476  0.020  1.476
 VVX  C16  C23   aromatic  1.409  0.020  1.409
 VVX  C16  C17   aromatic  1.388  0.020  1.388
 VVX  C23  C22   aromatic  1.431  0.020  1.431
 VVX  C23  C20   aromatic  1.415  0.020  1.415
 VVX  C22  C21   aromatic  1.365  0.020  1.365
 VVX  C21  N5    aromatic  1.363  0.020  1.363
 VVX  N5   C20   aromatic  1.364  0.020  1.364
 VVX  C20  C19   aromatic  1.393  0.020  1.393
 VVX  C19  C18   aromatic  1.380  0.020  1.380
 VVX  C18  C17   aromatic  1.401  0.020  1.401
 VVX  C2   H21C  single    0.970  0.020  1.090
 VVX  C2   H22C  single    0.970  0.020  1.090
 VVX  C2   H23C  single    0.970  0.020  1.090
 VVX  C1   H1    single    0.970  0.020  1.090
 VVX  C    HC1   single    0.970  0.020  1.090
 VVX  C    HC2   single    0.970  0.020  1.090
 VVX  C    HC3   single    0.970  0.020  1.090
 VVX  C25  H251  single    0.970  0.020  1.090
 VVX  C25  H252  single    0.970  0.020  1.090
 VVX  C3   H31C  single    0.970  0.020  1.090
 VVX  C3   H32C  single    0.970  0.020  1.090
 VVX  C24  H241  single    0.970  0.020  1.090
 VVX  C24  H242  single    0.970  0.020  1.090
 VVX  C4   H41C  single    0.970  0.020  1.090
 VVX  C4   H42C  single    0.970  0.020  1.090
 VVX  C5   H51C  single    0.970  0.020  1.090
 VVX  C5   H52C  single    0.970  0.020  1.090
 VVX  C7   H7    single    0.930  0.020  1.080
 VVX  C10  H10   single    0.930  0.020  1.080
 VVX  C14  H14   single    0.930  0.020  1.080
 VVX  N3   H3    single    0.860  0.020  1.020
 VVX  C12  H12   single    0.930  0.020  1.080
 VVX  C17  H17   single    0.930  0.020  1.080
 VVX  C22  H22   single    0.930  0.020  1.080
 VVX  C21  H21   single    0.930  0.020  1.080
 VVX  N5   H5    single    0.860  0.020  1.020
 VVX  C19  H19   single    0.930  0.020  1.080
 VVX  C18  H18   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
 VVX  H23C  C2   H22C  108.10  3.000
 VVX  H23C  C2   H21C  107.12  3.000
 VVX  H22C  C2   H21C  108.06  3.000
 VVX  H23C  C2   C1    112.24  3.000
 VVX  H22C  C2   C1    110.95  3.000
 VVX  H21C  C2   C1    110.20  3.000
 VVX  H1    C1   N     105.18  3.000
 VVX  H1    C1   C     107.43  3.000
 VVX  N     C1   C     115.02  3.000
 VVX  H1    C1   C2    107.04  3.000
 VVX  N     C1   C2    110.97  3.000
 VVX  C     C1   C2    110.68  3.000
 VVX  HC3   C    HC2   107.40  3.000
 VVX  HC3   C    HC1   107.37  3.000
 VVX  HC2   C    HC1   107.96  3.000
 VVX  HC3   C    C1    110.22  3.000
 VVX  HC2   C    C1    112.01  3.000
 VVX  HC1   C    C1    111.67  3.000
 VVX  C3    N    C25   109.93  3.000
 VVX  C3    N    C1    115.50  3.000
 VVX  C25   N    C1    113.68  3.000
 VVX  H252  C25  H251  107.29  3.000
 VVX  H252  C25  C24   108.48  3.000
 VVX  H251  C25  C24   108.89  3.000
 VVX  H252  C25  N     112.62  3.000
 VVX  H251  C25  N     109.21  3.000
 VVX  C24   C25  N     110.24  3.000
 VVX  H242  C24  H241  107.36  3.000
 VVX  H242  C24  N1    109.04  3.000
 VVX  H241  C24  N1    111.83  3.000
 VVX  H242  C24  C25   109.29  3.000
 VVX  H241  C24  C25   109.07  3.000
 VVX  N1    C24  C25   110.19  3.000
 VVX  C5    N1   C4    112.27  3.000
 VVX  C5    N1   C24   111.69  3.000
 VVX  C4    N1   C24   110.22  3.000
 VVX  H42C  C4   H41C  107.33  3.000
 VVX  H42C  C4   C3    108.92  3.000
 VVX  H41C  C4   C3    109.26  3.000
 VVX  H42C  C4   N1    109.54  3.000
 VVX  H41C  C4   N1    111.24  3.000
 VVX  C3    C4   N1    110.47  3.000
 VVX  H32C  C3   H31C  107.18  3.000
 VVX  H32C  C3   C4    108.44  3.000
 VVX  H31C  C3   C4    108.46  3.000
 VVX  H32C  C3   N     110.02  3.000
 VVX  H31C  C3   N     112.54  3.000
 VVX  C4    C3   N     110.07  3.000
 VVX  H52C  C5   H51C  106.41  3.000
 VVX  H52C  C5   C6    109.18  3.000
 VVX  H51C  C5   C6    107.89  3.000
 VVX  H52C  C5   N1    108.27  3.000
 VVX  H51C  C5   N1    112.89  3.000
 VVX  C6    C5   N1    112.00  3.000
 VVX  C7    C6   O     106.72  3.000
 VVX  C7    C6   C5    134.82  3.000
 VVX  O     C6   C5    118.46  3.000
 VVX  C8    O    C6    105.96  3.000
 VVX  C9    C8   N2    127.92  3.000
 VVX  C9    C8   O     118.94  3.000
 VVX  N2    C8   O     113.14  3.000
 VVX  C7    N2   C8    104.84  3.000
 VVX  H7    C7   N2    122.40  3.000
 VVX  H7    C7   C6    128.26  3.000
 VVX  N2    C7   C6    109.34  3.000
 VVX  C10   C9   C15   117.98  3.000
 VVX  C10   C9   C8    121.69  3.000
 VVX  C15   C9   C8    120.33  3.000
 VVX  C13   C15  C14   104.20  3.000
 VVX  C13   C15  C9    118.93  3.000
 VVX  C14   C15  C9    136.87  3.000
 VVX  H14   C14  N4    120.88  3.000
 VVX  H14   C14  C15   128.52  3.000
 VVX  N4    C14  C15   110.61  3.000
 VVX  N3    N4   C14   106.97  3.000
 VVX  H3    N3   C13   127.81  3.000
 VVX  H3    N3   N4    119.84  3.000
 VVX  C13   N3   N4    112.35  3.000
 VVX  C12   C13  N3    131.05  3.000
 VVX  C12   C13  C15   123.07  3.000
 VVX  N3    C13  C15   105.88  3.000
 VVX  H12   C12  C11   121.47  3.000
 VVX  H12   C12  C13   121.01  3.000
 VVX  C11   C12  C13   117.50  3.000
 VVX  C16   C11  C10   119.18  3.000
 VVX  C16   C11  C12   120.72  3.000
 VVX  C10   C11  C12   120.10  3.000
 VVX  H10   C10  C11   117.79  3.000
 VVX  H10   C10  C9    119.78  3.000
 VVX  C11   C10  C9    122.42  3.000
 VVX  C17   C16  C23   117.78  3.000
 VVX  C17   C16  C11   120.48  3.000
 VVX  C23   C16  C11   121.74  3.000
 VVX  C20   C23  C22   106.47  3.000
 VVX  C20   C23  C16   119.10  3.000
 VVX  C22   C23  C16   134.41  3.000
 VVX  H22   C22  C21   125.56  3.000
 VVX  H22   C22  C23   127.67  3.000
 VVX  C21   C22  C23   106.77  3.000
 VVX  H21   C21  N5    120.55  3.000
 VVX  H21   C21  C22   129.68  3.000
 VVX  N5    C21  C22   109.77  3.000
 VVX  H5    N5   C20   125.52  3.000
 VVX  H5    N5   C21   125.00  3.000
 VVX  C20   N5   C21   109.48  3.000
 VVX  C19   C20  N5    129.81  3.000
 VVX  C19   C20  C23   122.68  3.000
 VVX  N5    C20  C23   107.50  3.000
 VVX  H19   C19  C18   121.35  3.000
 VVX  H19   C19  C20   121.48  3.000
 VVX  C18   C19  C20   117.17  3.000
 VVX  H18   C18  C17   119.10  3.000
 VVX  H18   C18  C19   119.64  3.000
 VVX  C17   C18  C19   121.26  3.000
 VVX  H17   C17  C18   118.66  3.000
 VVX  H17   C17  C16   119.31  3.000
 VVX  C18   C17  C16   122.00  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
 VVX  CONST_01  N2    C8   O    C6      0.00   0.0  0
 VVX  CONST_02  C9    C8   O    C6    180.00   0.0  0
 VVX  CONST_03  C8    N2   C7   C6      0.00   0.0  0
 VVX  CONST_04  N2    C7   C6   O       0.00   0.0  0
 VVX  CONST_05  C7    N2   C8   O       0.00   0.0  0
 VVX  CONST_06  C15   C9   C8   O     180.00   0.0  0
 VVX  CONST_07  C10   C9   C8   O       0.00   0.0  0
 VVX  CONST_08  C7    C6   O    C8      0.00   0.0  0
 VVX  CONST_09  C14   C15  C9   C8      0.00   0.0  0
 VVX  CONST_10  C13   C15  C9   C8    180.00   0.0  0
 VVX  CONST_11  C11   C10  C9   C8    180.00   0.0  0
 VVX  CONST_12  C15   C9   C8   N2      0.00   0.0  0
 VVX  CONST_13  C10   C9   C8   N2    180.00   0.0  0
 VVX  CONST_14  C9    C8   N2   C7    180.00   0.0  0
 VVX  CONST_15  N4    C14  C15  C9    180.00   0.0  0
 VVX  CONST_16  N3    C13  C15  C9    180.00   0.0  0
 VVX  CONST_17  C12   C13  C15  C9      0.00   0.0  0
 VVX  CONST_18  C12   C11  C10  C9      0.00   0.0  0
 VVX  CONST_19  C16   C11  C10  C9    180.00   0.0  0
 VVX  CONST_20  C11   C10  C9   C15     0.00   0.0  0
 VVX  CONST_21  N3    N4   C14  C15     0.00   0.0  0
 VVX  CONST_22  N4    N3   C13  C15     0.00   0.0  0
 VVX  CONST_23  C11   C12  C13  C15     0.00   0.0  0
 VVX  CONST_24  C10   C9   C15  C14   180.00   0.0  0
 VVX  CONST_25  N3    C13  C15  C14     0.00   0.0  0
 VVX  CONST_26  C12   C13  C15  C14   180.00   0.0  0
 VVX  CONST_27  C13   N3   N4   C14     0.00   0.0  0
 VVX  CONST_28  C13   C15  C14  N4      0.00   0.0  0
 VVX  CONST_29  C12   C13  N3   N4    180.00   0.0  0
 VVX  CONST_30  C11   C12  C13  N3    180.00   0.0  0
 VVX  CONST_31  C10   C9   C15  C13     0.00   0.0  0
 VVX  CONST_32  C10   C11  C12  C13     0.00   0.0  0
 VVX  CONST_33  C16   C11  C12  C13   180.00   0.0  0
 VVX  CONST_36  C22   C23  C16  C11     0.00   0.0  0
 VVX  CONST_37  C20   C23  C16  C11   180.00   0.0  0
 VVX  CONST_38  C18   C17  C16  C11   180.00   0.0  0
 VVX  CONST_41  C21   C22  C23  C16   180.00   0.0  0
 VVX  CONST_42  N5    C20  C23  C16   180.00   0.0  0
 VVX  CONST_43  C19   C20  C23  C16     0.00   0.0  0
 VVX  CONST_44  C19   C18  C17  C16     0.00   0.0  0
 VVX  CONST_45  C18   C17  C16  C23     0.00   0.0  0
 VVX  CONST_46  N5    C21  C22  C23     0.00   0.0  0
 VVX  CONST_47  C21   N5   C20  C23     0.00   0.0  0
 VVX  CONST_48  C18   C19  C20  C23     0.00   0.0  0
 VVX  CONST_49  C17   C16  C23  C22   180.00   0.0  0
 VVX  CONST_50  N5    C20  C23  C22     0.00   0.0  0
 VVX  CONST_51  C19   C20  C23  C22   180.00   0.0  0
 VVX  CONST_52  C20   N5   C21  C22     0.00   0.0  0
 VVX  CONST_53  C20   C23  C22  C21     0.00   0.0  0
 VVX  CONST_54  C19   C20  N5   C21   180.00   0.0  0
 VVX  CONST_55  C18   C19  C20  N5    180.00   0.0  0
 VVX  CONST_56  C17   C16  C23  C20     0.00   0.0  0
 VVX  CONST_57  C17   C18  C19  C20     0.00   0.0  0
 VVX  CONST_58  C8    O    C6   C5    180.00   0.0  0
 VVX  CONST_59  N2    C7   C6   C5    180.00   0.0  0
 VVX  CONST_60  H7    C7   C6   O     180.00   0.0  0
 VVX  CONST_61  H10   C10  C9   C8      0.00   0.0  0
 VVX  CONST_62  H14   C14  C15  C9      0.00   0.0  0
 VVX  CONST_63  H3    N3   C13  C15   180.00   0.0  0
 VVX  CONST_64  H12   C12  C13  C15   180.00   0.0  0
 VVX  CONST_65  H17   C17  C16  C11     0.00   0.0  0
 VVX  CONST_66  H22   C22  C23  C16     0.00   0.0  0
 VVX  CONST_67  H18   C18  C17  C16   180.00   0.0  0
 VVX  CONST_68  H21   C21  C22  C23   180.00   0.0  0
 VVX  CONST_69  H5    N5   C20  C23   180.00   0.0  0
 VVX  CONST_70  H19   C19  C20  C23   180.00   0.0  0
 VVX  Var_01    N1    C24  C25  N     -58.41  30.0  1
 VVX  Var_02    N1    C4   C3   N      58.13  30.0  1
 VVX  Var_03    C4    C3   N    C25   -58.65  30.0  1
 VVX  Var_04    C4    N1   C24  C25    57.55  30.0  1
 VVX  Var_05    C3    N    C25  C24    58.92  30.0  1
 VVX  Var_06    C3    C4   N1   C24   -57.55  30.0  1
 VVX  Var_07    C6    C5   N1   C24   164.83  30.0  3
 VVX  Var_08    O     C6   C5   N1    -62.50  30.0  2
 VVX  Var_09    C25   N    C1   C2    163.64  30.0  3
 VVX  Var_10    H21C  C2   C1   N    -169.52  30.0  3
 VVX  Var_11    HC1   C    C1   N     -65.17  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
 VVX  plan-1  C5   0.020
 VVX  plan-1  C6   0.020
 VVX  plan-1  O    0.020
 VVX  plan-1  C8   0.020
 VVX  plan-1  N2   0.020
 VVX  plan-1  C7   0.020
 VVX  plan-1  C9   0.020
 VVX  plan-1  H7   0.020
 VVX  plan-2  C8   0.020
 VVX  plan-2  C9   0.020
 VVX  plan-2  C15  0.020
 VVX  plan-2  C14  0.020
 VVX  plan-2  N4   0.020
 VVX  plan-2  N3   0.020
 VVX  plan-2  C13  0.020
 VVX  plan-2  C12  0.020
 VVX  plan-2  C11  0.020
 VVX  plan-2  C10  0.020
 VVX  plan-2  C16  0.020
 VVX  plan-2  H10  0.020
 VVX  plan-2  H14  0.020
 VVX  plan-2  H3   0.020
 VVX  plan-2  H12  0.020
 VVX  plan-3  C11  0.020
 VVX  plan-3  C16  0.020
 VVX  plan-3  C23  0.020
 VVX  plan-3  C22  0.020
 VVX  plan-3  C21  0.020
 VVX  plan-3  N5   0.020
 VVX  plan-3  C20  0.020
 VVX  plan-3  C19  0.020
 VVX  plan-3  C18  0.020
 VVX  plan-3  C17  0.020
 VVX  plan-3  H17  0.020
 VVX  plan-3  H22  0.020
 VVX  plan-3  H21  0.020
 VVX  plan-3  H5   0.020
 VVX  plan-3  H19  0.020
 VVX  plan-3  H18  0.020

