# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 20:01:52 2020
#   Inital geometry file: a 160 line input string
#   Ligand name: 4-[2-fluoro-3-(4-oxoquinazolin-3(4H)-yl)phenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(O)c1ccc2c([nH]c3c(ccc(c4cccc(N5C=Nc6ccccc6C5=O)c4F)c23)C(N)=O)c1
#
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
 6MV  6MV  4-[2-fluoro-3-(4-oxoquinazolin-3(4H)-yl)phenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide  ligand  61  38  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6MV
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
 6MV  C13  C  CR16  0  -0.379  -0.6300  -1.1958   0.8532
 6MV  C17  C  CT    0   0.161  -1.2537  -4.9239   0.2652
 6MV  C19  C  CH3   0  -0.674   0.0405  -5.2579  -0.4804
 6MV  C20  C  CH3   0  -0.649  -1.1964  -5.4552   1.6952
 6MV  C21  C  CR16  0  -0.262  -0.3359   2.7915   2.3867
 6MV  C22  C  CR16  0  -0.261   0.9192   3.0138   2.9320
 6MV  C23  C  CR16  0  -0.249   2.0558   2.6345   2.2344
 6MV  C24  C  CR6   0   0.107   1.9274   2.0484   0.9863
 6MV  C11  C  CR6   0   0.080  -1.4764  -3.4139   0.2902
 6MV  C12  C  CR16  0  -0.312  -0.4796  -2.5670   0.8112
 6MV  C34  C  CR16  0  -0.309   6.4080   0.7790  -1.9787
 6MV  C33  C  CR6   0   0.578   3.4604   0.3181   0.2894
 6MV  C1   C  CR56  0   0.339  -3.6134   0.5959  -0.3361
 6MV  C2   C  CR56  0   0.114  -2.3184   0.7198   0.2280
 6MV  C3   C  CR6   0   0.010  -1.8256   1.9855   0.5461
 6MV  C4   C  CR16  0  -0.304  -2.6403   3.0885   0.3144
 6MV  C5   C  CR16  0  -0.318  -3.9051   2.9497  -0.2448
 6MV  C6   C  CR6   0  -0.094  -4.4255   1.7086  -0.5974
 6MV  N7   N  NR15  0  -0.781  -3.8673  -0.7240  -0.5507
 6MV  C8   C  CR56  0   0.372  -2.8001  -1.4777  -0.1407
 6MV  C9   C  CR56  0   0.030  -1.8042  -0.6225   0.3610
 6MV  C10  C  CR16  0  -0.402  -2.6558  -2.8616  -0.1797
 6MV  C14  C  C     0   0.523  -5.7695   1.5140  -1.2057
 6MV  O15  O  O     0  -0.496  -6.2377   0.3863  -1.3466
 6MV  N16  N  NH2   0  -0.823  -6.4382   2.6077  -1.5930
 6MV  O18  O  OH1   0  -0.663  -2.3392  -5.5888  -0.3522
 6MV  C25  C  CR6   0   0.549   0.6660   1.8465   0.4527
 6MV  C26  C  CR6   0  -0.210  -0.4880   2.1926   1.1371
 6MV  N28  N  NR6   0  -0.620   3.0709   1.6531   0.2404
 6MV  C29  C  CR16  0   0.147   3.7472   2.5878  -0.4979
 6MV  N30  N  N     0  -0.454   4.7868   2.3563  -1.2012
 6MV  C31  C  CR66  0   0.246   5.2667   1.0646  -1.2202
 6MV  C32  C  CR66  0  -0.090   4.6483   0.0300  -0.5025
 6MV  C35  C  CR16  0  -0.235   6.9115  -0.5035  -2.0125
 6MV  C36  C  CR16  0  -0.256   6.2923  -1.5328  -1.2951
 6MV  C37  C  CR16  0  -0.273   5.1677  -1.2673  -0.5451
 6MV  H1   H  HCR6  0   0.244   0.1641  -0.5985   1.2774
 6MV  H2   H  HCH3  0   0.239   0.2008  -6.3373  -0.4890
 6MV  H3   H  HCH3  0   0.236  -0.0036  -4.9093  -1.5148
 6MV  H4   H  HCH3  0   0.233   0.9104  -4.7976  -0.0149
 6MV  H29  H  HCH3  0   0.236  -2.1248  -5.2465   2.2288
 6MV  H5   H  HCH3  0   0.235  -1.0308  -6.5342   1.6958
 6MV  H6   H  HCH3  0   0.231  -0.3804  -4.9935   2.2501
 6MV  H7   H  HCR6  0   0.276  -1.2221   3.0768   2.9391
 6MV  H31  H  HCR6  0   0.275   1.0125   3.4758   3.9048
 6MV  H32  H  HCR6  0   0.287   3.0421   2.7889   2.6520
 6MV  H8   H  HCR6  0   0.243   0.4391  -2.9907   1.1958
 6MV  H9   H  HCR6  0   0.271   6.8814   1.5787  -2.5329
 6MV  H10  H  HCR6  0   0.261  -2.2780   4.0784   0.5580
 6MV  H11  H  HCR6  0   0.253  -4.4796   3.8543  -0.3936
 6MV  H12  H  HNR5  0   0.412  -4.7410  -1.0671  -0.9150
 6MV  H13  H  HCR6  0   0.255  -3.4559  -3.4773  -0.5679
 6MV  H14  H  HNH2  0   0.416  -6.0649   3.5381  -1.5408
 6MV  H15  H  HNH2  0   0.408  -7.3481   2.5068  -2.0121
 6MV  H16  H  HOH1  0   0.448  -2.3142  -5.4043  -1.2978
 6MV  H17  H  HCR6  0   0.302   3.3355   3.5893  -0.4536
 6MV  H18  H  HCR6  0   0.272   7.7953  -0.7157  -2.5995
 6MV  H19  H  HCR6  0   0.269   6.6964  -2.5352  -1.3307
 6MV  H20  H  HCR6  0   0.270   4.6830  -2.0564   0.0140
 6MV  F27  F  F     0  -0.280   0.5729   1.3023  -0.7623
 6MV  O38  O  O     0  -0.434   2.8400  -0.4886   0.9517

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
 6MV  C35  C36  aromatic  1.399  0.020  1.399
 6MV  C35  C34  aromatic  1.378  0.020  1.378
 6MV  C36  C37  aromatic  1.378  0.020  1.378
 6MV  C34  C31  aromatic  1.400  0.020  1.400
 6MV  C37  C32  aromatic  1.398  0.020  1.398
 6MV  C19  C17  single    1.530  0.020  1.530
 6MV  C31  C32  aromatic  1.403  0.020  1.403
 6MV  C31  N30  single    1.378  0.020  1.378
 6MV  C32  C33  single    1.456  0.020  1.456
 6MV  O18  C17  single    1.415  0.020  1.415
 6MV  C17  C20  single    1.527  0.020  1.527
 6MV  C17  C11  single    1.527  0.020  1.527
 6MV  N30  C29  double    1.276  0.020  1.276
 6MV  C33  O38  double    1.214  0.020  1.214
 6MV  C33  N28  single    1.392  0.020  1.392
 6MV  C11  C10  aromatic  1.384  0.020  1.384
 6MV  C11  C12  aromatic  1.408  0.020  1.408
 6MV  C10  C8   aromatic  1.392  0.020  1.392
 6MV  C12  C13  aromatic  1.380  0.020  1.380
 6MV  C29  N28  single    1.370  0.020  1.370
 6MV  F27  C25  single    1.335  0.020  1.335
 6MV  N28  C24  single    1.421  0.020  1.421
 6MV  C8   C9   aromatic  1.405  0.020  1.405
 6MV  C8   N7   aromatic  1.369  0.020  1.369
 6MV  C13  C9   aromatic  1.396  0.020  1.396
 6MV  C9   C2   aromatic  1.444  0.020  1.444
 6MV  N7   C1   aromatic  1.361  0.020  1.361
 6MV  C25  C24  aromatic  1.384  0.020  1.384
 6MV  C25  C26  aromatic  1.386  0.020  1.386
 6MV  C24  C23  aromatic  1.385  0.020  1.385
 6MV  C2   C1   aromatic  1.418  0.020  1.418
 6MV  C2   C3   aromatic  1.395  0.020  1.395
 6MV  C1   C6   aromatic  1.402  0.020  1.402
 6MV  O15  C14  double    1.229  0.020  1.229
 6MV  C6   C14  single    1.488  0.020  1.488
 6MV  C6   C5   aromatic  1.391  0.020  1.391
 6MV  C3   C26  single    1.477  0.020  1.477
 6MV  C3   C4   aromatic  1.391  0.020  1.391
 6MV  C26  C21  aromatic  1.394  0.020  1.394
 6MV  C14  N16  single    1.339  0.020  1.339
 6MV  C23  C22  aromatic  1.386  0.020  1.386
 6MV  C5   C4   aromatic  1.390  0.020  1.390
 6MV  C21  C22  aromatic  1.386  0.020  1.386
 6MV  C13  H1   single    0.930  0.020  1.080
 6MV  C19  H2   single    0.970  0.020  1.090
 6MV  C19  H3   single    0.970  0.020  1.090
 6MV  C19  H4   single    0.970  0.020  1.090
 6MV  C20  H29  single    0.970  0.020  1.090
 6MV  C20  H5   single    0.970  0.020  1.090
 6MV  C20  H6   single    0.970  0.020  1.090
 6MV  C21  H7   single    0.930  0.020  1.080
 6MV  C22  H31  single    0.930  0.020  1.080
 6MV  C23  H32  single    0.930  0.020  1.080
 6MV  C12  H8   single    0.930  0.020  1.080
 6MV  C34  H9   single    0.930  0.020  1.080
 6MV  C4   H10  single    0.930  0.020  1.080
 6MV  C5   H11  single    0.930  0.020  1.080
 6MV  N7   H12  single    0.860  0.020  1.020
 6MV  C10  H13  single    0.930  0.020  1.080
 6MV  N16  H14  single    0.860  0.020  1.020
 6MV  N16  H15  single    0.860  0.020  1.020
 6MV  O18  H16  single    0.850  0.020  0.980
 6MV  C29  H17  single    0.930  0.020  1.080
 6MV  C35  H18  single    0.930  0.020  1.080
 6MV  C36  H19  single    0.930  0.020  1.080
 6MV  C37  H20  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
 6MV  H1   C13  C9   121.98  3.000
 6MV  H1   C13  C12  118.75  3.000
 6MV  C9   C13  C12  119.26  3.000
 6MV  O18  C17  C11  111.10  3.000
 6MV  C11  C17  C20  109.54  3.000
 6MV  O18  C17  C20  105.90  3.000
 6MV  C11  C17  C19  110.31  3.000
 6MV  C20  C17  C19  110.41  3.000
 6MV  O18  C17  C19  109.49  3.000
 6MV  H4   C19  H3   107.59  3.000
 6MV  H4   C19  H2   107.71  3.000
 6MV  H3   C19  H2   108.30  3.000
 6MV  H4   C19  C17  112.03  3.000
 6MV  H3   C19  C17  110.95  3.000
 6MV  H2   C19  C17  110.11  3.000
 6MV  H6   C20  H5   107.76  3.000
 6MV  H6   C20  H29  107.89  3.000
 6MV  H5   C20  H29  108.54  3.000
 6MV  H6   C20  C17  110.96  3.000
 6MV  H5   C20  C17  110.50  3.000
 6MV  H29  C20  C17  111.08  3.000
 6MV  H7   C21  C26  118.77  3.000
 6MV  H7   C21  C22  119.88  3.000
 6MV  C26  C21  C22  121.35  3.000
 6MV  H31  C22  C23  119.93  3.000
 6MV  H31  C22  C21  120.04  3.000
 6MV  C23  C22  C21  120.03  3.000
 6MV  H32  C23  C24  119.52  3.000
 6MV  H32  C23  C22  120.93  3.000
 6MV  C24  C23  C22  119.55  3.000
 6MV  N28  C24  C25  119.36  3.000
 6MV  C25  C24  C23  119.58  3.000
 6MV  N28  C24  C23  121.07  3.000
 6MV  C10  C11  C12  119.26  3.000
 6MV  C12  C11  C17  119.85  3.000
 6MV  C10  C11  C17  120.88  3.000
 6MV  H8   C12  C11  119.80  3.000
 6MV  H8   C12  C13  118.07  3.000
 6MV  C11  C12  C13  122.12  3.000
 6MV  H9   C34  C35  121.02  3.000
 6MV  H9   C34  C31  118.91  3.000
 6MV  C35  C34  C31  120.06  3.000
 6MV  O38  C33  C32  125.58  3.000
 6MV  O38  C33  N28  120.90  3.000
 6MV  C32  C33  N28  113.51  3.000
 6MV  N7   C1   C6   129.21  3.000
 6MV  C6   C1   C2   122.26  3.000
 6MV  N7   C1   C2   108.53  3.000
 6MV  C9   C2   C3   134.17  3.000
 6MV  C3   C2   C1   119.51  3.000
 6MV  C9   C2   C1   106.30  3.000
 6MV  C26  C3   C4   119.08  3.000
 6MV  C4   C3   C2   118.34  3.000
 6MV  C26  C3   C2   122.57  3.000
 6MV  H10  C4   C5   119.12  3.000
 6MV  H10  C4   C3   119.47  3.000
 6MV  C5   C4   C3   121.40  3.000
 6MV  H11  C5   C6   120.83  3.000
 6MV  H11  C5   C4   117.07  3.000
 6MV  C6   C5   C4   122.10  3.000
 6MV  C14  C6   C5   123.93  3.000
 6MV  C5   C6   C1   116.37  3.000
 6MV  C14  C6   C1   119.71  3.000
 6MV  H12  N7   C8   126.66  3.000
 6MV  H12  N7   C1   123.32  3.000
 6MV  C8   N7   C1   109.95  3.000
 6MV  C10  C8   C9   122.79  3.000
 6MV  C9   C8   N7   108.92  3.000
 6MV  C10  C8   N7   128.29  3.000
 6MV  C8   C9   C2   106.29  3.000
 6MV  C2   C9   C13  135.54  3.000
 6MV  C8   C9   C13  118.16  3.000
 6MV  H13  C10  C8   119.95  3.000
 6MV  H13  C10  C11  121.67  3.000
 6MV  C8   C10  C11  118.38  3.000
 6MV  N16  C14  O15  121.73  3.000
 6MV  N16  C14  C6   117.54  3.000
 6MV  O15  C14  C6   120.73  3.000
 6MV  H15  N16  H14  116.78  3.000
 6MV  H15  N16  C14  119.32  3.000
 6MV  H14  N16  C14  123.80  3.000
 6MV  H16  O18  C17  108.56  3.000
 6MV  F27  C25  C26  119.57  3.000
 6MV  C26  C25  C24  122.15  3.000
 6MV  F27  C25  C24  118.29  3.000
 6MV  C25  C26  C3   121.44  3.000
 6MV  C3   C26  C21  121.19  3.000
 6MV  C25  C26  C21  117.33  3.000
 6MV  C29  N28  C33  122.37  3.000
 6MV  C29  N28  C24  119.36  3.000
 6MV  C33  N28  C24  118.27  3.000
 6MV  H17  C29  N30  119.97  3.000
 6MV  H17  C29  N28  114.90  3.000
 6MV  N30  C29  N28  125.13  3.000
 6MV  C31  N30  C29  117.47  3.000
 6MV  C32  C31  N30  122.05  3.000
 6MV  N30  C31  C34  118.85  3.000
 6MV  C32  C31  C34  119.09  3.000
 6MV  C37  C32  C31  120.33  3.000
 6MV  C31  C32  C33  119.46  3.000
 6MV  C37  C32  C33  120.21  3.000
 6MV  H18  C35  C36  119.69  3.000
 6MV  H18  C35  C34  119.62  3.000
 6MV  C36  C35  C34  120.69  3.000
 6MV  H19  C36  C37  120.10  3.000
 6MV  H19  C36  C35  119.98  3.000
 6MV  C37  C36  C35  119.91  3.000
 6MV  H20  C37  C36  120.44  3.000
 6MV  H20  C37  C32  119.65  3.000
 6MV  C36  C37  C32  119.91  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
 6MV  CONST_01  C10  C11  C12  C13    0.00   0.0  0
 6MV  CONST_02  C10  C8   C9   C13    0.00   0.0  0
 6MV  CONST_03  N7   C8   C9   C13  180.00   0.0  0
 6MV  CONST_04  C1   C2   C9   C13  180.00   0.0  0
 6MV  CONST_05  C3   C2   C9   C13    0.00   0.0  0
 6MV  CONST_06  C24  C25  C26  C21    0.00   0.0  0
 6MV  CONST_09  C24  C23  C22  C21    0.00   0.0  0
 6MV  CONST_10  C25  C24  C23  C22    0.00   0.0  0
 6MV  CONST_11  C25  C26  C21  C22    0.00   0.0  0
 6MV  CONST_12  C3   C26  C21  C22  180.00   0.0  0
 6MV  CONST_13  C26  C25  C24  C23    0.00   0.0  0
 6MV  CONST_14  C26  C21  C22  C23    0.00   0.0  0
 6MV  CONST_15  C3   C26  C25  C24  180.00   0.0  0
 6MV  CONST_16  C9   C8   C10  C11    0.00   0.0  0
 6MV  CONST_17  N7   C8   C10  C11  180.00   0.0  0
 6MV  CONST_18  C9   C13  C12  C11    0.00   0.0  0
 6MV  CONST_19  C8   C10  C11  C12    0.00   0.0  0
 6MV  CONST_20  C8   C9   C13  C12    0.00   0.0  0
 6MV  CONST_21  C2   C9   C13  C12  180.00   0.0  0
 6MV  CONST_22  C37  C36  C35  C34    0.00   0.0  0
 6MV  CONST_23  C37  C32  C31  C34    0.00   0.0  0
 6MV  CONST_24  C10  C8   N7   C1   180.00   0.0  0
 6MV  CONST_25  C9   C8   N7   C1     0.00   0.0  0
 6MV  CONST_26  C8   C9   C2   C1     0.00   0.0  0
 6MV  CONST_27  C26  C3   C2   C1   180.00   0.0  0
 6MV  CONST_28  C4   C3   C2   C1     0.00   0.0  0
 6MV  CONST_29  C4   C5   C6   C1     0.00   0.0  0
 6MV  CONST_30  C10  C8   C9   C2   180.00   0.0  0
 6MV  CONST_31  N7   C8   C9   C2     0.00   0.0  0
 6MV  CONST_32  C8   N7   C1   C2     0.00   0.0  0
 6MV  CONST_33  C5   C6   C1   C2     0.00   0.0  0
 6MV  CONST_35  C5   C4   C3   C2     0.00   0.0  0
 6MV  CONST_36  C8   C9   C2   C3   180.00   0.0  0
 6MV  CONST_37  N7   C1   C2   C3   180.00   0.0  0
 6MV  CONST_38  C6   C1   C2   C3     0.00   0.0  0
 6MV  CONST_39  C6   C5   C4   C3     0.00   0.0  0
 6MV  CONST_40  C9   C2   C3   C4   180.00   0.0  0
 6MV  CONST_42  N7   C1   C6   C5   180.00   0.0  0
 6MV  CONST_43  C26  C3   C4   C5   180.00   0.0  0
 6MV  CONST_44  C8   N7   C1   C6   180.00   0.0  0
 6MV  CONST_45  C9   C2   C1   C6   180.00   0.0  0
 6MV  CONST_46  C9   C2   C1   N7     0.00   0.0  0
 6MV  CONST_47  C26  C3   C2   C9     0.00   0.0  0
 6MV  CONST_48  C36  C35  C34  C31    0.00   0.0  0
 6MV  CONST_49  C36  C37  C32  C31    0.00   0.0  0
 6MV  CONST_50  C35  C36  C37  C32    0.00   0.0  0
 6MV  CONST_51  C35  C34  C31  C32    0.00   0.0  0
 6MV  CONST_52  N28  C24  C23  C22  180.00   0.0  0
 6MV  CONST_53  N28  C24  C25  C26  180.00   0.0  0
 6MV  CONST_54  C32  C33  N28  C24  180.00   0.0  0
 6MV  CONST_55  N30  C29  N28  C24  180.00   0.0  0
 6MV  CONST_56  N30  C29  N28  C33    0.00   0.0  0
 6MV  CONST_57  C31  N30  C29  N28    0.00   0.0  0
 6MV  CONST_58  C32  C33  N28  C29    0.00   0.0  0
 6MV  CONST_59  C17  C11  C12  C13  180.00   0.0  0
 6MV  CONST_60  C8   C10  C11  C17  180.00   0.0  0
 6MV  CONST_61  F27  C25  C26  C21  180.00   0.0  0
 6MV  CONST_62  F27  C25  C24  C23  180.00   0.0  0
 6MV  CONST_63  C14  C6   C1   C2   180.00   0.0  0
 6MV  CONST_64  F27  C25  C26  C3     0.00   0.0  0
 6MV  CONST_65  C14  C6   C5   C4   180.00   0.0  0
 6MV  CONST_66  C14  C6   C1   N7     0.00   0.0  0
 6MV  CONST_67  N28  C24  C25  F27    0.00   0.0  0
 6MV  CONST_68  O38  C33  N28  C24    0.00   0.0  0
 6MV  CONST_69  O38  C33  N28  C29  180.00   0.0  0
 6MV  CONST_70  H32  C23  C22  C21  180.00   0.0  0
 6MV  CONST_71  H7   C21  C22  C23  180.00   0.0  0
 6MV  CONST_72  H31  C22  C23  C24  180.00   0.0  0
 6MV  CONST_73  H1   C13  C12  C11  180.00   0.0  0
 6MV  CONST_74  H13  C10  C11  C12  180.00   0.0  0
 6MV  CONST_75  H19  C36  C35  C34  180.00   0.0  0
 6MV  CONST_76  H20  C37  C32  C33    0.00   0.0  0
 6MV  CONST_77  H11  C5   C6   C1   180.00   0.0  0
 6MV  CONST_78  H12  N7   C1   C2   180.00   0.0  0
 6MV  CONST_79  H10  C4   C3   C2   180.00   0.0  0
 6MV  CONST_80  H8   C12  C13  C9   180.00   0.0  0
 6MV  CONST_81  H9   C34  C31  N30    0.00   0.0  0
 6MV  CONST_82  H18  C35  C34  C31  180.00   0.0  0
 6MV  CONST_83  H17  C29  N28  C24    0.00   0.0  0
 6MV  CONST_84  H14  N16  C14  C6     0.00   0.0  0
 6MV  CONST_85  H15  N16  C14  C6   180.00   0.0  0
 6MV  Var_01    C33  N28  C24  C23   97.92  30.0  2
 6MV  Var_02    C10  C11  C17  C19  125.19  30.0  2
 6MV  Var_03    O15  C14  C6   C1     8.07  30.0  2
 6MV  Var_04    H2   C19  C17  C11  179.52  30.0  3
 6MV  Var_05    H29  C20  C17  C11   59.85  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
 6MV  plan-1  C21  0.020
 6MV  plan-1  C22  0.020
 6MV  plan-1  C23  0.020
 6MV  plan-1  C24  0.020
 6MV  plan-1  C3   0.020
 6MV  plan-1  C25  0.020
 6MV  plan-1  C26  0.020
 6MV  plan-1  N28  0.020
 6MV  plan-1  H7   0.020
 6MV  plan-1  H31  0.020
 6MV  plan-1  H32  0.020
 6MV  plan-1  F27  0.020
 6MV  plan-2  C24  0.020
 6MV  plan-2  C34  0.020
 6MV  plan-2  C33  0.020
 6MV  plan-2  N28  0.020
 6MV  plan-2  C29  0.020
 6MV  plan-2  N30  0.020
 6MV  plan-2  C31  0.020
 6MV  plan-2  C32  0.020
 6MV  plan-2  C35  0.020
 6MV  plan-2  C36  0.020
 6MV  plan-2  C37  0.020
 6MV  plan-2  H9   0.020
 6MV  plan-2  H17  0.020
 6MV  plan-2  H18  0.020
 6MV  plan-2  H19  0.020
 6MV  plan-2  H20  0.020
 6MV  plan-2  O38  0.020
 6MV  plan-3  C13  0.020
 6MV  plan-3  C17  0.020
 6MV  plan-3  C11  0.020
 6MV  plan-3  C12  0.020
 6MV  plan-3  C1   0.020
 6MV  plan-3  C2   0.020
 6MV  plan-3  C3   0.020
 6MV  plan-3  C4   0.020
 6MV  plan-3  C5   0.020
 6MV  plan-3  C6   0.020
 6MV  plan-3  N7   0.020
 6MV  plan-3  C8   0.020
 6MV  plan-3  C9   0.020
 6MV  plan-3  C10  0.020
 6MV  plan-3  C14  0.020
 6MV  plan-3  C26  0.020
 6MV  plan-3  H1   0.020
 6MV  plan-3  H8   0.020
 6MV  plan-3  H10  0.020
 6MV  plan-3  H11  0.020
 6MV  plan-3  H12  0.020
 6MV  plan-3  H13  0.020
 6MV  plan-4  C6   0.020
 6MV  plan-4  C14  0.020
 6MV  plan-4  O15  0.020
 6MV  plan-4  N16  0.020
 6MV  plan-4  H14  0.020
 6MV  plan-4  H15  0.020

