# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 08:59:27 2020
#   Inital geometry file: a 164 line input string
#   Ligand name: 5-[4-methoxy-3-[4-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4,4-dimethyl-2-propan-2-yl-pyrazol-3-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1OCCCCOc2ccc(cc2)c3[nH]nnn3)C4=NN(C(C)C)C(=O)C4(C)C
#
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
 CVL  CVL  5-[4-methoxy-3-[4-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4,4-dimethyl-2-propan-2-yl-pyrazol-3-one  ligand  68  36  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CVL
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
 CVL  C1   C  CH3   0  -0.438    3.3938  -5.6625  -0.1008
 CVL  O1   O  O2    0  -0.456    2.7397  -4.4096  -0.1618
 CVL  C2   C  CR6   0   0.299    3.4926  -3.3012  -0.1173
 CVL  C3   C  CR16  0  -0.367    4.8730  -3.2747  -0.0354
 CVL  C4   C  CR16  0  -0.349    5.5589  -2.0627   0.0044
 CVL  C5   C  CR6   0   0.057    4.8776  -0.8573  -0.0409
 CVL  C6   C  CR5   0   0.376    5.5647   0.4326  -0.0188
 CVL  N1   N  N     0  -0.259    4.9021   1.5198  -0.1649
 CVL  N2   N  NR5   0  -0.347    5.7557   2.5828  -0.0880
 CVL  C7   C  CH1   0  -0.109    5.2228   3.9250  -0.2405
 CVL  C8   C  CH3   0  -0.650    4.5784   4.0917  -1.6105
 CVL  C9   C  CH3   0  -0.649    4.2620   4.2545   0.8938
 CVL  C10  C  CR5   0   0.638    7.0395   2.2206   0.1308
 CVL  O2   O  O     0  -0.471    7.9970   2.9611   0.2508
 CVL  C11  C  CR5   0  -0.442    7.0366   0.6965   0.1863
 CVL  C12  C  CH3   0  -0.639    7.9275   0.1766  -0.9478
 CVL  C13  C  CH3   0  -0.635    7.5405   0.2387   1.5573
 CVL  C14  C  CR16  0  -0.433    3.4733  -0.8849  -0.1154
 CVL  C15  C  CR6   0   0.358    2.7837  -2.0774  -0.1514
 CVL  O3   O  O2    0  -0.471    1.4452  -2.1901  -0.2153
 CVL  C16  C  CH2   0  -0.173    0.6592  -1.0195  -0.0630
 CVL  C17  C  CH2   0  -0.467   -0.7987  -1.4280  -0.0729
 CVL  C18  C  CH2   0  -0.467   -1.7054  -0.2221   0.1470
 CVL  C19  C  CH2   0  -0.177   -3.1623  -0.6237   0.0679
 CVL  O4   O  O2    0  -0.466   -3.9543   0.5298   0.3208
 CVL  C20  C  CR6   0   0.399   -5.2875   0.4333   0.2527
 CVL  C21  C  CR16  0  -0.333   -6.0079   1.6049   0.5103
 CVL  C22  C  CR16  0  -0.256   -7.3837   1.6023   0.4557
 CVL  C23  C  CR6   0   0.025   -8.0847   0.4336   0.1425
 CVL  C24  C  CR5   0   0.504   -9.5358   0.4660   0.0856
 CVL  N3   N  NR15  0  -0.511  -10.3517  -0.5585  -0.1840
 CVL  N4   N  N     0  -0.076  -11.6060  -0.1394  -0.1451
 CVL  N5   N  N     0  -0.140  -11.5600   1.1007   0.1387
 CVL  N6   N  N     0  -0.351  -10.3047   1.5152   0.2893
 CVL  C25  C  CR16  0  -0.264   -7.3627  -0.7285  -0.1081
 CVL  C26  C  CR16  0  -0.369   -5.9781  -0.7389  -0.0541
 CVL  H1   H  HCH3  0   0.262    2.6158  -6.4196  -0.1493
 CVL  H2   H  HCH3  0   0.231    4.0792  -5.8046  -0.9401
 CVL  H3   H  HCH3  0   0.231    3.9493  -5.7842   0.8325
 CVL  H4   H  HCR6  0   0.287    5.4448  -4.1916   0.0033
 CVL  H5   H  HCR6  0   0.247    6.6359  -2.0964   0.0665
 CVL  H8   H  HCH1  0   0.257    6.0879   4.5864  -0.1750
 CVL  H9   H  HCH3  0   0.237    5.2924   3.8873  -2.4088
 CVL  H10  H  HCH3  0   0.231    3.7263   3.4220  -1.7293
 CVL  H11  H  HCH3  0   0.236    4.2230   5.1149  -1.7311
 CVL  H12  H  HCH3  0   0.237    4.7534   4.1715   1.8634
 CVL  H13  H  HCH3  0   0.235    3.8971   5.2761   0.7880
 CVL  H14  H  HCH3  0   0.231    3.3994   3.5869   0.8864
 CVL  H15  H  HCH3  0   0.251    8.9360   0.5730  -0.8260
 CVL  H16  H  HCH3  0   0.251    7.9987  -0.9093  -0.9384
 CVL  H17  H  HCH3  0   0.249    7.5562   0.4831  -1.9259
 CVL  H18  H  HCH3  0   0.247    6.9302   0.6419   2.3660
 CVL  H19  H  HCH3  0   0.249    7.5318  -0.8474   1.6381
 CVL  H20  H  HCH3  0   0.250    8.5660   0.5777   1.7036
 CVL  H21  H  HCR6  0   0.283    2.9359   0.0532  -0.1424
 CVL  H22  H  HCH2  0   0.225    0.9131  -0.5191   0.8788
 CVL  H23  H  HCH2  0   0.225    0.8568  -0.3112  -0.8760
 CVL  H24  H  HCH2  0   0.239   -1.0357  -1.9020  -1.0294
 CVL  H25  H  HCH2  0   0.239   -0.9750  -2.1710   0.7095
 CVL  H26  H  HCH2  0   0.241   -1.5001   0.2210   1.1251
 CVL  H27  H  HCH2  0   0.240   -1.4989   0.5433  -0.6062
 CVL  H28  H  HCH2  0   0.230   -3.3903  -1.0282  -0.9242
 CVL  H29  H  HCH2  0   0.230   -3.3854  -1.4029   0.8054
 CVL  H30  H  HCR6  0   0.273   -5.4751   2.5147   0.7550
 CVL  H31  H  HCR6  0   0.268   -7.9232   2.5176   0.6594
 CVL  H32  H  HNR5  0   0.448  -10.1463  -1.5253  -0.3905
 CVL  H33  H  HCR6  0   0.259   -7.8633  -1.6560  -0.3560
 CVL  H34  H  HCR6  0   0.291   -5.4601  -1.6661  -0.2558

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
 CVL  C8   C7   single    1.523  0.020  1.523
 CVL  N4   N5   aromatic  1.273  0.020  1.273
 CVL  N4   N3   aromatic  1.323  0.020  1.323
 CVL  N5   N6   aromatic  1.330  0.020  1.330
 CVL  C7   C9   single    1.523  0.020  1.523
 CVL  C7   N2   single    1.452  0.020  1.452
 CVL  N3   C24  aromatic  1.337  0.020  1.337
 CVL  N6   C24  aromatic  1.317  0.020  1.317
 CVL  O2   C10  double    1.216  0.020  1.216
 CVL  C24  C23  single    1.453  0.020  1.453
 CVL  C25  C23  aromatic  1.391  0.020  1.391
 CVL  C25  C26  aromatic  1.386  0.020  1.386
 CVL  C23  C22  aromatic  1.398  0.020  1.398
 CVL  N2   C10  single    1.352  0.020  1.352
 CVL  N2   N1   single    1.366  0.020  1.366
 CVL  C10  C11  single    1.525  0.020  1.525
 CVL  C26  C20  aromatic  1.395  0.020  1.395
 CVL  C22  C21  aromatic  1.377  0.020  1.377
 CVL  C20  C21  aromatic  1.399  0.020  1.399
 CVL  C20  O4   single    1.338  0.020  1.338
 CVL  C19  O4   single    1.422  0.020  1.422
 CVL  C19  C18  single    1.513  0.020  1.513
 CVL  N1   C6   double    1.281  0.020  1.281
 CVL  C18  C17  single    1.525  0.020  1.525
 CVL  C13  C11  single    1.531  0.020  1.531
 CVL  C11  C6   single    1.509  0.020  1.509
 CVL  C11  C12  single    1.533  0.020  1.533
 CVL  C6   C5   single    1.462  0.020  1.462
 CVL  C17  C16  single    1.514  0.020  1.514
 CVL  C16  O3   single    1.418  0.020  1.418
 CVL  C14  C5   aromatic  1.407  0.020  1.407
 CVL  C14  C15  aromatic  1.378  0.020  1.378
 CVL  C5   C4   aromatic  1.385  0.020  1.385
 CVL  O3   C15  single    1.345  0.020  1.345
 CVL  C15  C2   aromatic  1.415  0.020  1.415
 CVL  C4   C3   aromatic  1.393  0.020  1.393
 CVL  C2   C3   aromatic  1.383  0.020  1.383
 CVL  C2   O1   single    1.341  0.020  1.341
 CVL  O1   C1   single    1.415  0.020  1.415
 CVL  C1   H1   single    0.970  0.020  1.090
 CVL  C1   H2   single    0.970  0.020  1.090
 CVL  C1   H3   single    0.970  0.020  1.090
 CVL  C3   H4   single    0.930  0.020  1.080
 CVL  C4   H5   single    0.930  0.020  1.080
 CVL  C7   H8   single    0.970  0.020  1.090
 CVL  C8   H9   single    0.970  0.020  1.090
 CVL  C8   H10  single    0.970  0.020  1.090
 CVL  C8   H11  single    0.970  0.020  1.090
 CVL  C9   H12  single    0.970  0.020  1.090
 CVL  C9   H13  single    0.970  0.020  1.090
 CVL  C9   H14  single    0.970  0.020  1.090
 CVL  C12  H15  single    0.970  0.020  1.090
 CVL  C12  H16  single    0.970  0.020  1.090
 CVL  C12  H17  single    0.970  0.020  1.090
 CVL  C13  H18  single    0.970  0.020  1.090
 CVL  C13  H19  single    0.970  0.020  1.090
 CVL  C13  H20  single    0.970  0.020  1.090
 CVL  C14  H21  single    0.930  0.020  1.080
 CVL  C16  H22  single    0.970  0.020  1.090
 CVL  C16  H23  single    0.970  0.020  1.090
 CVL  C17  H24  single    0.970  0.020  1.090
 CVL  C17  H25  single    0.970  0.020  1.090
 CVL  C18  H26  single    0.970  0.020  1.090
 CVL  C18  H27  single    0.970  0.020  1.090
 CVL  C19  H28  single    0.970  0.020  1.090
 CVL  C19  H29  single    0.970  0.020  1.090
 CVL  C21  H30  single    0.930  0.020  1.080
 CVL  C22  H31  single    0.930  0.020  1.080
 CVL  N3   H32  single    0.860  0.020  1.020
 CVL  C25  H33  single    0.930  0.020  1.080
 CVL  C26  H34  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
 CVL  H3   C1   H2   108.82  3.000
 CVL  H3   C1   H1   108.93  3.000
 CVL  H2   C1   H1   108.91  3.000
 CVL  H3   C1   O1   111.74  3.000
 CVL  H2   C1   O1   111.84  3.000
 CVL  H1   C1   O1   106.51  3.000
 CVL  C2   O1   C1   118.11  3.000
 CVL  C15  C2   C3   119.01  3.000
 CVL  C3   C2   O1   125.33  3.000
 CVL  C15  C2   O1   115.66  3.000
 CVL  H4   C3   C4   118.45  3.000
 CVL  H4   C3   C2   120.91  3.000
 CVL  C4   C3   C2   120.65  3.000
 CVL  H5   C4   C5   121.32  3.000
 CVL  H5   C4   C3   117.76  3.000
 CVL  C5   C4   C3   120.92  3.000
 CVL  C14  C5   C6   119.17  3.000
 CVL  C14  C5   C4   118.41  3.000
 CVL  C6   C5   C4   122.42  3.000
 CVL  C11  C6   N1   111.80  3.000
 CVL  C11  C6   C5   127.93  3.000
 CVL  N1   C6   C5   120.26  3.000
 CVL  N2   N1   C6   109.31  3.000
 CVL  C10  N2   C7   127.82  3.000
 CVL  C10  N2   N1   113.22  3.000
 CVL  C7   N2   N1   118.96  3.000
 CVL  H8   C7   C9   108.93  3.000
 CVL  H8   C7   C8   108.85  3.000
 CVL  C9   C7   C8   112.30  3.000
 CVL  H8   C7   N2   105.26  3.000
 CVL  C9   C7   N2   110.70  3.000
 CVL  C8   C7   N2   110.54  3.000
 CVL  H11  C8   H10  108.04  3.000
 CVL  H11  C8   H9   107.97  3.000
 CVL  H10  C8   H9   108.47  3.000
 CVL  H11  C8   C7   109.89  3.000
 CVL  H10  C8   C7   111.19  3.000
 CVL  H9   C8   C7   111.16  3.000
 CVL  H14  C9   H13  107.95  3.000
 CVL  H14  C9   H12  108.41  3.000
 CVL  H13  C9   H12  107.97  3.000
 CVL  H14  C9   C7   111.19  3.000
 CVL  H13  C9   C7   109.99  3.000
 CVL  H12  C9   C7   111.20  3.000
 CVL  C11  C10  O2   127.32  3.000
 CVL  C11  C10  N2   105.77  3.000
 CVL  O2   C10  N2   126.90  3.000
 CVL  C13  C11  C12  111.70  3.000
 CVL  C12  C11  C10  108.11  3.000
 CVL  C13  C11  C10  109.32  3.000
 CVL  C12  C11  C6   114.01  3.000
 CVL  C13  C11  C6   112.99  3.000
 CVL  C10  C11  C6    99.88  3.000
 CVL  H17  C12  H16  108.09  3.000
 CVL  H17  C12  H15  108.24  3.000
 CVL  H16  C12  H15  107.53  3.000
 CVL  H17  C12  C11  111.75  3.000
 CVL  H16  C12  C11  111.72  3.000
 CVL  H15  C12  C11  109.36  3.000
 CVL  H20  C13  H19  107.93  3.000
 CVL  H20  C13  H18  108.18  3.000
 CVL  H19  C13  H18  108.01  3.000
 CVL  H20  C13  C11  109.69  3.000
 CVL  H19  C13  C11  111.23  3.000
 CVL  H18  C13  C11  111.67  3.000
 CVL  H21  C14  C15  120.09  3.000
 CVL  H21  C14  C5   118.72  3.000
 CVL  C15  C14  C5   121.20  3.000
 CVL  O3   C15  C14  124.88  3.000
 CVL  O3   C15  C2   115.30  3.000
 CVL  C14  C15  C2   119.82  3.000
 CVL  C16  O3   C15  118.52  3.000
 CVL  H23  C16  H22  107.48  3.000
 CVL  H23  C16  C17  110.06  3.000
 CVL  H22  C16  C17  110.60  3.000
 CVL  H23  C16  O3   110.72  3.000
 CVL  H22  C16  O3   109.92  3.000
 CVL  C17  C16  O3   108.08  3.000
 CVL  H25  C17  H24  107.25  3.000
 CVL  H25  C17  C18  109.78  3.000
 CVL  H24  C17  C18  109.88  3.000
 CVL  H25  C17  C16  109.51  3.000
 CVL  H24  C17  C16  109.35  3.000
 CVL  C18  C17  C16  110.99  3.000
 CVL  H27  C18  H26  107.29  3.000
 CVL  H27  C18  C19  109.36  3.000
 CVL  H26  C18  C19  109.58  3.000
 CVL  H27  C18  C17  110.00  3.000
 CVL  H26  C18  C17  109.75  3.000
 CVL  C19  C18  C17  110.80  3.000
 CVL  H29  C19  H28  107.73  3.000
 CVL  H29  C19  O4   110.11  3.000
 CVL  H28  C19  O4   110.17  3.000
 CVL  H29  C19  C18  110.46  3.000
 CVL  H28  C19  C18  110.22  3.000
 CVL  O4   C19  C18  108.16  3.000
 CVL  C20  O4   C19  119.16  3.000
 CVL  C26  C20  C21  119.29  3.000
 CVL  C21  C20  O4   116.30  3.000
 CVL  C26  C20  O4   124.40  3.000
 CVL  H30  C21  C22  120.16  3.000
 CVL  H30  C21  C20  119.47  3.000
 CVL  C22  C21  C20  120.37  3.000
 CVL  H31  C22  C23  119.96  3.000
 CVL  H31  C22  C21  119.29  3.000
 CVL  C23  C22  C21  120.76  3.000
 CVL  C25  C23  C24  122.01  3.000
 CVL  C25  C23  C22  118.58  3.000
 CVL  C24  C23  C22  119.40  3.000
 CVL  N6   C24  N3   106.58  3.000
 CVL  N6   C24  C23  126.52  3.000
 CVL  N3   C24  C23  126.90  3.000
 CVL  H32  N3   N4   120.14  3.000
 CVL  H32  N3   C24  130.60  3.000
 CVL  N4   N3   C24  109.26  3.000
 CVL  N5   N4   N3   106.31  3.000
 CVL  N6   N5   N4   111.27  3.000
 CVL  N5   N6   C24  106.57  3.000
 CVL  H33  C25  C26  117.67  3.000
 CVL  H33  C25  C23  121.13  3.000
 CVL  C26  C25  C23  121.19  3.000
 CVL  H34  C26  C25  118.55  3.000
 CVL  H34  C26  C20  121.64  3.000
 CVL  C25  C26  C20  119.80  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
 CVL  CONST_01  C5   C14  C15  C2      0.00   0.0  0
 CVL  CONST_02  C5   C4   C3   C2      0.00   0.0  0
 CVL  CONST_03  C14  C5   C4   C3      0.00   0.0  0
 CVL  CONST_04  C14  C15  C2   C3      0.00   0.0  0
 CVL  CONST_05  C15  C14  C5   C4      0.00   0.0  0
 CVL  CONST_06  C15  C2   C3   C4      0.00   0.0  0
 CVL  CONST_07  C23  C25  C26  C20     0.00   0.0  0
 CVL  CONST_08  C23  C22  C21  C20     0.00   0.0  0
 CVL  CONST_09  C24  C23  C22  C21   180.00   0.0  0
 CVL  CONST_10  C25  C23  C22  C21     0.00   0.0  0
 CVL  CONST_11  C25  C26  C20  C21     0.00   0.0  0
 CVL  CONST_12  N3   C24  C23  C22   180.00   0.0  0
 CVL  CONST_13  N6   C24  C23  C22     0.00   0.0  0
 CVL  CONST_14  C26  C25  C23  C22     0.00   0.0  0
 CVL  CONST_15  C26  C20  C21  C22     0.00   0.0  0
 CVL  CONST_16  N4   N3   C24  C23   180.00   0.0  0
 CVL  CONST_17  N5   N6   C24  C23   180.00   0.0  0
 CVL  CONST_18  N5   N4   N3   C24     0.00   0.0  0
 CVL  CONST_19  N4   N5   N6   C24     0.00   0.0  0
 CVL  CONST_20  C26  C25  C23  C24   180.00   0.0  0
 CVL  CONST_21  N6   N5   N4   N3      0.00   0.0  0
 CVL  CONST_22  N5   N6   C24  N3      0.00   0.0  0
 CVL  CONST_23  C25  C23  C24  N3      0.00   0.0  0
 CVL  CONST_24  N6   C24  N3   N4      0.00   0.0  0
 CVL  CONST_25  C25  C23  C24  N6    180.00   0.0  0
 CVL  CONST_26  C6   C5   C4   C3    180.00   0.0  0
 CVL  CONST_27  C15  C14  C5   C6    180.00   0.0  0
 CVL  CONST_28  C11  C10  N2   N1      0.00   0.0  0
 CVL  CONST_29  C14  C15  C2   O1    180.00   0.0  0
 CVL  CONST_30  C4   C3   C2   O1    180.00   0.0  0
 CVL  CONST_31  O3   C15  C2   C3    180.00   0.0  0
 CVL  CONST_32  O3   C15  C14  C5    180.00   0.0  0
 CVL  CONST_33  C25  C26  C20  O4    180.00   0.0  0
 CVL  CONST_34  C22  C21  C20  O4    180.00   0.0  0
 CVL  CONST_35  O2   C10  N2   N1    180.00   0.0  0
 CVL  CONST_36  C11  C10  N2   C7    180.00   0.0  0
 CVL  CONST_37  H21  C14  C15  C2    180.00   0.0  0
 CVL  CONST_38  H5   C4   C3   C2    180.00   0.0  0
 CVL  CONST_39  H4   C3   C4   C5    180.00   0.0  0
 CVL  CONST_40  H33  C25  C26  C20   180.00   0.0  0
 CVL  CONST_41  H31  C22  C21  C20   180.00   0.0  0
 CVL  CONST_42  H34  C26  C20  C21   180.00   0.0  0
 CVL  CONST_43  H32  N3   C24  C23     0.00   0.0  0
 CVL  CONST_44  H30  C21  C22  C23   180.00   0.0  0
 CVL  CONST_45  O2   C10  N2   C7      0.00   0.0  0
 CVL  Var_01    N1   C6   C5   C4    174.68  30.0  2
 CVL  Var_02    C10  C11  C6   C5   -178.48  30.0  1
 CVL  Var_03    C10  N2   N1   C6     -0.67  30.0  1
 CVL  Var_04    N2   C10  C11  C6     -0.79  30.0  1
 CVL  Var_05    C15  C2   O1   C1   -178.63  30.0  2
 CVL  Var_06    C8   C7   N2   N1    -60.79  30.0  3
 CVL  Var_07    C26  C20  O4   C19     0.01  30.0  2
 CVL  Var_08    H18  C13  C11  C6    -52.18  30.0  3
 CVL  Var_09    H15  C12  C11  C6    168.91  30.0  3
 CVL  Var_10    C17  C16  O3   C15  -175.93  30.0  1
 CVL  Var_11    H1   C1   O1   C2    179.93  30.0  3
 CVL  Var_12    H9   C8   C7   N2    -57.95  30.0  3
 CVL  Var_13    H12  C9   C7   N2     58.40  30.0  3
 CVL  Var_14    H28  C19  O4   C20    56.87  30.0  1
 CVL  Var_15    C18  C17  C16  O3    177.58  30.0  3
 CVL  Var_16    C19  C18  C17  C16   177.19  30.0  1
 CVL  Var_17    O4   C19  C18  C17   178.23  30.0  1

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
 CVL  plan-1  C23  0.020
 CVL  plan-1  C24  0.020
 CVL  plan-1  N3   0.020
 CVL  plan-1  N4   0.020
 CVL  plan-1  N5   0.020
 CVL  plan-1  N6   0.020
 CVL  plan-1  H32  0.020
 CVL  plan-2  O1   0.020
 CVL  plan-2  C2   0.020
 CVL  plan-2  C3   0.020
 CVL  plan-2  C4   0.020
 CVL  plan-2  C5   0.020
 CVL  plan-2  C6   0.020
 CVL  plan-2  C14  0.020
 CVL  plan-2  C15  0.020
 CVL  plan-2  O3   0.020
 CVL  plan-2  H4   0.020
 CVL  plan-2  H5   0.020
 CVL  plan-2  H21  0.020
 CVL  plan-3  O4   0.020
 CVL  plan-3  C20  0.020
 CVL  plan-3  C21  0.020
 CVL  plan-3  C22  0.020
 CVL  plan-3  C23  0.020
 CVL  plan-3  C24  0.020
 CVL  plan-3  C25  0.020
 CVL  plan-3  C26  0.020
 CVL  plan-3  H30  0.020
 CVL  plan-3  H31  0.020
 CVL  plan-3  H33  0.020
 CVL  plan-3  H34  0.020
 CVL  plan-4  N1   0.020
 CVL  plan-4  N2   0.020
 CVL  plan-4  C7   0.020
 CVL  plan-4  C10  0.020
 CVL  plan-4  O2   0.020
 CVL  plan-4  C11  0.020

