# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 11:01:17 2020
#   Inital geometry file: a 154 line input string
#   Ligand name: 2-[3,5-bis(fluoranyl)-4-[[3-[5-methoxy-4-[(3-methoxypyridin-4-yl)amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cnccc1Nc2nc(ncc2OC)c3nn(Cc4c(F)cc(OCCO)cc4F)c5ccccc35
#
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
 CVQ  CVQ  2-[3,5-bis(fluoranyl)-4-[[3-[5-methoxy-4-[(3-methoxypyridin-4-yl)amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol  ligand  63  39  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_CVQ
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
 CVQ  C4   C  CR6   0   0.500   3.1965  -0.4883  -0.6143
 CVQ  C14  C  CR16  0  -0.264  -2.1466  -5.7080   0.9742
 CVQ  C6   C  CR6   0   0.352   1.6867  -2.1218  -0.1421
 CVQ  C11  C  CR56  0  -0.118  -0.2614  -3.7292   0.5098
 CVQ  C7   C  CR5   0   0.187   0.4274  -2.4795   0.5094
 CVQ  C10  C  CR56  0   0.470  -1.4121  -3.4830   1.2800
 CVQ  C12  C  CR16  0  -0.339  -0.0555  -5.0027  -0.0394
 CVQ  C13  C  CR16  0  -0.266  -1.0002  -5.9751   0.1985
 CVQ  N1   N  N     0  -0.440   2.3368  -3.0672  -0.7859
 CVQ  C3   C  CR6   0   0.228   3.9769  -1.4326  -1.3330
 CVQ  C37  C  CH3   0  -0.434   5.6840   4.2422  -0.8857
 CVQ  C31  C  CR6   0   0.245   3.7566   3.1171  -0.0631
 CVQ  C32  C  CR16  0  -0.199   3.2184   4.2602   0.5003
 CVQ  N33  N  N     0  -0.403   2.0559   4.2776   1.1527
 CVQ  C34  C  CR16  0  -0.095   1.3994   3.1365   1.2581
 CVQ  C35  C  CR16  0  -0.386   1.8400   1.9278   0.7328
 CVQ  C30  C  CR6   0   0.363   3.0503   1.8985   0.0473
 CVQ  N29  N  NH1   0  -0.772   3.6372   0.7973  -0.5447
 CVQ  N5   N  N     0  -0.465   2.0763  -0.8511  -0.0354
 CVQ  O38  O  O2    0  -0.472   5.1060  -0.9816  -1.8946
 CVQ  C39  C  CH3   0  -0.438   5.8851  -1.8929  -2.6518
 CVQ  C2   C  CR16  0  -0.164   3.4849  -2.7151  -1.3810
 CVQ  N8   N  N     0  -0.242  -0.2411  -1.5907   1.2089
 CVQ  C15  C  CR16  0  -0.309  -2.3746  -4.4680   1.5256
 CVQ  N9   N  NR5   0  -0.388  -1.3302  -2.1846   1.6761
 CVQ  C16  C  CH2   0  -0.375  -2.2822  -1.4065   2.4396
 CVQ  C17  C  CR6   0  -0.305  -2.9056  -0.3267   1.6038
 CVQ  C22  C  CR6   0   0.575  -2.4243   0.9770   1.5798
 CVQ  C21  C  CR16  0  -0.525  -2.9476   1.9746   0.7917
 CVQ  F23  F  F     0  -0.303  -1.3923   1.2820   2.3759
 CVQ  C18  C  CR6   0   0.597  -3.9687  -0.5697   0.7515
 CVQ  F28  F  F     0  -0.303  -4.4662  -1.8125   0.7135
 CVQ  C19  C  CR16  0  -0.556  -4.5494   0.3814  -0.0648
 CVQ  C20  C  CR6   0   0.423  -4.0272   1.6736  -0.0420
 CVQ  O24  O  O2    0  -0.462  -4.4961   2.6818  -0.7823
 CVQ  C25  C  CH2   0  -0.216  -5.6152   2.4590  -1.6291
 CVQ  C26  C  CH2   0  -0.178  -5.9594   3.7548  -2.3138
 CVQ  O27  O  OH1   0  -0.669  -4.9077   4.1219  -3.1731
 CVQ  H1   H  HCR6  0   0.262  -2.8653  -6.4997   1.1404
 CVQ  H2   H  HCR6  0   0.256   0.8234  -5.2092  -0.6330
 CVQ  H3   H  HCR6  0   0.257  -0.8655  -6.9661  -0.2146
 CVQ  H4   H  HCH3  0   0.265   6.5754   3.9633  -1.4407
 CVQ  H5   H  HCH3  0   0.235   5.1359   4.9989  -1.4515
 CVQ  H6   H  HCH3  0   0.235   5.9818   4.6630   0.0774
 CVQ  H7   H  HCR6  0   0.279   3.7393   5.2078   0.4271
 CVQ  H8   H  HCR6  0   0.252   0.4574   3.1649   1.7935
 CVQ  H9   H  HCR6  0   0.315   1.2516   1.0339   0.8619
 CVQ  H10  H  HNH1  0   0.423   4.5129   0.9832  -1.0119
 CVQ  H11  H  HCH3  0   0.238   6.2470  -2.7190  -2.0353
 CVQ  H12  H  HCH3  0   0.238   5.3192  -2.2959  -3.4949
 CVQ  H13  H  HCH3  0   0.267   6.7354  -1.3319  -3.0285
 CVQ  H14  H  HCR6  0   0.290   4.0101  -3.5013  -1.9104
 CVQ  H15  H  HCR6  0   0.270  -3.2574  -4.2743   2.1199
 CVQ  H16  H  HCH2  0   0.291  -3.0369  -2.0851   2.8314
 CVQ  H17  H  HCH2  0   0.298  -1.7723  -0.9843   3.3037
 CVQ  H18  H  HCR6  0   0.292  -2.5354   2.9748   0.8197
 CVQ  H19  H  HCR6  0   0.307  -5.3831   0.0990  -0.6925
 CVQ  H20  H  HCH2  0   0.238  -5.3892   1.6831  -2.3691
 CVQ  H21  H  HCH2  0   0.240  -6.4801   2.1280  -1.0454
 CVQ  H22  H  HCH2  0   0.212  -6.8989   3.5896  -2.8562
 CVQ  H23  H  HCH2  0   0.211  -6.1602   4.5226  -1.5562
 CVQ  H24  H  HOH1  0   0.459  -5.1146   4.9822  -3.5481
 CVQ  O36  O  O2    0  -0.483   4.9261   3.0568  -0.7255

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
 CVQ  C39  O38  single    1.418  0.020  1.418
 CVQ  C2   N1   aromatic  1.340  0.020  1.340
 CVQ  C2   C3   aromatic  1.374  0.020  1.374
 CVQ  N1   C6   aromatic  1.316  0.020  1.316
 CVQ  O38  C3   single    1.339  0.020  1.339
 CVQ  C3   C4   aromatic  1.420  0.020  1.420
 CVQ  N8   N9   aromatic  1.326  0.020  1.326
 CVQ  N8   C7   aromatic  1.314  0.020  1.314
 CVQ  C16  N9   single    1.447  0.020  1.447
 CVQ  C16  C17  single    1.501  0.020  1.501
 CVQ  C6   C7   single    1.462  0.020  1.462
 CVQ  C6   N5   aromatic  1.333  0.020  1.333
 CVQ  N9   C10  aromatic  1.360  0.020  1.360
 CVQ  C7   C11  aromatic  1.427  0.020  1.427
 CVQ  C4   N5   aromatic  1.312  0.020  1.312
 CVQ  C4   N29  single    1.361  0.020  1.361
 CVQ  F28  C18  single    1.339  0.020  1.339
 CVQ  C17  C18  aromatic  1.384  0.020  1.384
 CVQ  C17  C22  aromatic  1.390  0.020  1.390
 CVQ  C10  C11  aromatic  1.406  0.020  1.406
 CVQ  C10  C15  aromatic  1.399  0.020  1.399
 CVQ  F23  C22  single    1.339  0.020  1.339
 CVQ  C11  C12  aromatic  1.402  0.020  1.402
 CVQ  N29  C30  single    1.381  0.020  1.381
 CVQ  C18  C19  aromatic  1.381  0.020  1.381
 CVQ  C22  C21  aromatic  1.375  0.020  1.375
 CVQ  C15  C14  aromatic  1.376  0.020  1.376
 CVQ  C12  C13  aromatic  1.376  0.020  1.376
 CVQ  C19  C20  aromatic  1.394  0.020  1.394
 CVQ  O36  C37  single    1.416  0.020  1.416
 CVQ  O36  C31  single    1.345  0.020  1.345
 CVQ  C21  C20  aromatic  1.397  0.020  1.397
 CVQ  C30  C31  aromatic  1.413  0.020  1.413
 CVQ  C30  C35  aromatic  1.391  0.020  1.391
 CVQ  C20  O24  single    1.336  0.020  1.336
 CVQ  C14  C13  aromatic  1.410  0.020  1.410
 CVQ  C31  C32  aromatic  1.383  0.020  1.383
 CVQ  C35  C34  aromatic  1.390  0.020  1.390
 CVQ  C25  O24  single    1.421  0.020  1.421
 CVQ  C25  C26  single    1.506  0.020  1.506
 CVQ  C32  N33  aromatic  1.333  0.020  1.333
 CVQ  O27  C26  single    1.407  0.020  1.407
 CVQ  C34  N33  aromatic  1.321  0.020  1.321
 CVQ  C14  H1   single    0.930  0.020  1.080
 CVQ  C12  H2   single    0.930  0.020  1.080
 CVQ  C13  H3   single    0.930  0.020  1.080
 CVQ  C37  H4   single    0.970  0.020  1.090
 CVQ  C37  H5   single    0.970  0.020  1.090
 CVQ  C37  H6   single    0.970  0.020  1.090
 CVQ  C32  H7   single    0.930  0.020  1.080
 CVQ  C34  H8   single    0.930  0.020  1.080
 CVQ  C35  H9   single    0.930  0.020  1.080
 CVQ  N29  H10  single    0.860  0.020  1.020
 CVQ  C39  H11  single    0.970  0.020  1.090
 CVQ  C39  H12  single    0.970  0.020  1.090
 CVQ  C39  H13  single    0.970  0.020  1.090
 CVQ  C2   H14  single    0.930  0.020  1.080
 CVQ  C15  H15  single    0.930  0.020  1.080
 CVQ  C16  H16  single    0.970  0.020  1.090
 CVQ  C16  H17  single    0.970  0.020  1.090
 CVQ  C21  H18  single    0.930  0.020  1.080
 CVQ  C19  H19  single    0.930  0.020  1.080
 CVQ  C25  H20  single    0.970  0.020  1.090
 CVQ  C25  H21  single    0.970  0.020  1.090
 CVQ  C26  H22  single    0.970  0.020  1.090
 CVQ  C26  H23  single    0.970  0.020  1.090
 CVQ  O27  H24  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
 CVQ  N5   C4   N29  121.01  3.000
 CVQ  N29  C4   C3   118.43  3.000
 CVQ  N5   C4   C3   120.56  3.000
 CVQ  H1   C14  C15  119.19  3.000
 CVQ  H1   C14  C13  119.07  3.000
 CVQ  C15  C14  C13  121.73  3.000
 CVQ  N5   C6   N1   125.42  3.000
 CVQ  N5   C6   C7   116.69  3.000
 CVQ  N1   C6   C7   117.89  3.000
 CVQ  C12  C11  C10  119.59  3.000
 CVQ  C12  C11  C7   136.42  3.000
 CVQ  C10  C11  C7   103.99  3.000
 CVQ  N8   C7   C11  110.28  3.000
 CVQ  C11  C7   C6   129.05  3.000
 CVQ  N8   C7   C6   120.66  3.000
 CVQ  N9   C10  C15  131.50  3.000
 CVQ  C15  C10  C11  122.40  3.000
 CVQ  N9   C10  C11  106.11  3.000
 CVQ  H2   C12  C13  121.21  3.000
 CVQ  H2   C12  C11  120.55  3.000
 CVQ  C13  C12  C11  118.24  3.000
 CVQ  H3   C13  C12  119.71  3.000
 CVQ  H3   C13  C14  119.00  3.000
 CVQ  C12  C13  C14  121.29  3.000
 CVQ  C2   N1   C6   116.86  3.000
 CVQ  C2   C3   O38  126.97  3.000
 CVQ  O38  C3   C4   116.84  3.000
 CVQ  C2   C3   C4   116.19  3.000
 CVQ  H6   C37  H5   109.07  3.000
 CVQ  H6   C37  H4   109.01  3.000
 CVQ  H5   C37  H4   108.96  3.000
 CVQ  H6   C37  O36  111.63  3.000
 CVQ  H5   C37  O36  111.71  3.000
 CVQ  H4   C37  O36  106.38  3.000
 CVQ  C30  C31  C32  119.10  3.000
 CVQ  C32  C31  O36  125.15  3.000
 CVQ  C30  C31  O36  115.75  3.000
 CVQ  H7   C32  N33  116.15  3.000
 CVQ  H7   C32  C31  120.53  3.000
 CVQ  N33  C32  C31  123.32  3.000
 CVQ  C34  N33  C32  117.46  3.000
 CVQ  H8   C34  C35  119.02  3.000
 CVQ  H8   C34  N33  116.66  3.000
 CVQ  C35  C34  N33  124.32  3.000
 CVQ  H9   C35  C30  121.09  3.000
 CVQ  H9   C35  C34  120.19  3.000
 CVQ  C30  C35  C34  118.71  3.000
 CVQ  N29  C30  C35  126.71  3.000
 CVQ  C35  C30  C31  117.08  3.000
 CVQ  N29  C30  C31  116.21  3.000
 CVQ  H10  N29  C30  114.84  3.000
 CVQ  H10  N29  C4   115.54  3.000
 CVQ  C30  N29  C4   129.61  3.000
 CVQ  C6   N5   C4   118.54  3.000
 CVQ  C39  O38  C3   118.08  3.000
 CVQ  H13  C39  H12  109.17  3.000
 CVQ  H13  C39  H11  109.09  3.000
 CVQ  H12  C39  H11  109.16  3.000
 CVQ  H13  C39  O38  106.46  3.000
 CVQ  H12  C39  O38  111.38  3.000
 CVQ  H11  C39  O38  111.51  3.000
 CVQ  H14  C2   C3   121.37  3.000
 CVQ  H14  C2   N1   116.20  3.000
 CVQ  C3   C2   N1   122.43  3.000
 CVQ  N9   N8   C7   107.62  3.000
 CVQ  H15  C15  C10  122.13  3.000
 CVQ  H15  C15  C14  121.11  3.000
 CVQ  C10  C15  C14  116.75  3.000
 CVQ  C16  N9   N8   119.05  3.000
 CVQ  C16  N9   C10  128.85  3.000
 CVQ  N8   N9   C10  112.00  3.000
 CVQ  H17  C16  H16  106.33  3.000
 CVQ  H17  C16  C17  110.95  3.000
 CVQ  H16  C16  C17  111.17  3.000
 CVQ  H17  C16  N9   108.61  3.000
 CVQ  H16  C16  N9   108.12  3.000
 CVQ  C17  C16  N9   111.48  3.000
 CVQ  C18  C17  C22  114.84  3.000
 CVQ  C22  C17  C16  122.72  3.000
 CVQ  C18  C17  C16  122.38  3.000
 CVQ  F23  C22  C21  117.98  3.000
 CVQ  C21  C22  C17  123.97  3.000
 CVQ  F23  C22  C17  118.06  3.000
 CVQ  H18  C21  C20  120.59  3.000
 CVQ  H18  C21  C22  120.72  3.000
 CVQ  C20  C21  C22  118.69  3.000
 CVQ  C19  C18  F28  117.77  3.000
 CVQ  C19  C18  C17  124.47  3.000
 CVQ  F28  C18  C17  117.76  3.000
 CVQ  H19  C19  C20  122.72  3.000
 CVQ  H19  C19  C18  119.18  3.000
 CVQ  C20  C19  C18  118.11  3.000
 CVQ  O24  C20  C19  124.00  3.000
 CVQ  O24  C20  C21  116.07  3.000
 CVQ  C19  C20  C21  119.93  3.000
 CVQ  C25  O24  C20  119.23  3.000
 CVQ  H21  C25  H20  107.99  3.000
 CVQ  H21  C25  C26  108.79  3.000
 CVQ  H20  C25  C26  110.46  3.000
 CVQ  H21  C25  O24  110.61  3.000
 CVQ  H20  C25  O24  110.55  3.000
 CVQ  C26  C25  O24  108.43  3.000
 CVQ  H23  C26  H22  106.86  3.000
 CVQ  H23  C26  O27  112.08  3.000
 CVQ  H22  C26  O27  112.18  3.000
 CVQ  H23  C26  C25  109.27  3.000
 CVQ  H22  C26  C25  106.91  3.000
 CVQ  O27  C26  C25  109.36  3.000
 CVQ  H24  O27  C26  108.12  3.000
 CVQ  C31  O36  C37  118.91  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
 CVQ  CONST_01  N1   C2   C3   C4      0.00   0.0  0
 CVQ  CONST_02  N1   C6   N5   C4      0.00   0.0  0
 CVQ  CONST_03  C7   C6   N5   C4    180.00   0.0  0
 CVQ  CONST_04  N9   C10  C15  C14   180.00   0.0  0
 CVQ  CONST_05  C11  C10  C15  C14     0.00   0.0  0
 CVQ  CONST_06  C11  C12  C13  C14     0.00   0.0  0
 CVQ  CONST_07  C3   C2   N1   C6      0.00   0.0  0
 CVQ  CONST_08  N9   N8   C7   C6    180.00   0.0  0
 CVQ  CONST_09  C10  C11  C7   C6    180.00   0.0  0
 CVQ  CONST_10  C12  C11  C7   C6      0.00   0.0  0
 CVQ  CONST_11  C3   C4   N5   C6      0.00   0.0  0
 CVQ  CONST_12  N9   N8   C7   C11     0.00   0.0  0
 CVQ  CONST_13  N1   C6   C7   C11     0.00   0.0  0
 CVQ  CONST_14  N5   C6   C7   C11   180.00   0.0  0
 CVQ  CONST_15  N8   N9   C10  C11     0.00   0.0  0
 CVQ  CONST_16  C10  N9   N8   C7      0.00   0.0  0
 CVQ  CONST_17  C2   N1   C6   C7    180.00   0.0  0
 CVQ  CONST_18  N9   C10  C11  C7      0.00   0.0  0
 CVQ  CONST_19  C15  C10  C11  C7    180.00   0.0  0
 CVQ  CONST_20  C13  C12  C11  C7    180.00   0.0  0
 CVQ  CONST_21  N8   C7   C11  C10     0.00   0.0  0
 CVQ  CONST_22  C13  C12  C11  C10     0.00   0.0  0
 CVQ  CONST_23  C13  C14  C15  C10     0.00   0.0  0
 CVQ  CONST_24  N8   C7   C11  C12   180.00   0.0  0
 CVQ  CONST_25  N9   C10  C11  C12   180.00   0.0  0
 CVQ  CONST_26  C15  C10  C11  C12     0.00   0.0  0
 CVQ  CONST_27  C15  C14  C13  C12     0.00   0.0  0
 CVQ  CONST_28  N8   C7   C6   N1    180.00   0.0  0
 CVQ  CONST_29  C34  C35  C30  C31     0.00   0.0  0
 CVQ  CONST_30  C34  N33  C32  C31     0.00   0.0  0
 CVQ  CONST_31  C35  C30  C31  C32     0.00   0.0  0
 CVQ  CONST_32  C35  C34  N33  C32     0.00   0.0  0
 CVQ  CONST_33  C30  C31  C32  N33     0.00   0.0  0
 CVQ  CONST_34  C30  C35  C34  N33     0.00   0.0  0
 CVQ  CONST_35  C2   N1   C6   N5      0.00   0.0  0
 CVQ  CONST_36  N8   C7   C6   N5      0.00   0.0  0
 CVQ  CONST_37  C2   C3   C4   N5      0.00   0.0  0
 CVQ  CONST_38  C15  C10  N9   N8    180.00   0.0  0
 CVQ  CONST_39  C20  C19  C18  C17     0.00   0.0  0
 CVQ  CONST_40  C20  C21  C22  C17     0.00   0.0  0
 CVQ  CONST_41  C19  C18  C17  C22     0.00   0.0  0
 CVQ  CONST_42  C19  C20  C21  C22     0.00   0.0  0
 CVQ  CONST_43  C18  C17  C22  C21     0.00   0.0  0
 CVQ  CONST_44  C18  C19  C20  C21     0.00   0.0  0
 CVQ  CONST_45  N29  C4   N5   C6    180.00   0.0  0
 CVQ  CONST_46  C16  N9   C10  C11   180.00   0.0  0
 CVQ  CONST_47  C16  N9   N8   C7    180.00   0.0  0
 CVQ  CONST_48  O38  C3   C2   N1    180.00   0.0  0
 CVQ  CONST_49  C35  C30  C31  O36   180.00   0.0  0
 CVQ  CONST_50  N33  C32  C31  O36   180.00   0.0  0
 CVQ  CONST_51  N29  C30  C31  C32   180.00   0.0  0
 CVQ  CONST_52  N29  C30  C35  C34   180.00   0.0  0
 CVQ  CONST_53  C2   C3   C4   N29   180.00   0.0  0
 CVQ  CONST_54  O38  C3   C4   N5    180.00   0.0  0
 CVQ  CONST_55  C16  N9   C10  C15     0.00   0.0  0
 CVQ  CONST_56  C19  C18  C17  C16   180.00   0.0  0
 CVQ  CONST_57  C21  C22  C17  C16   180.00   0.0  0
 CVQ  CONST_58  F28  C18  C17  C22   180.00   0.0  0
 CVQ  CONST_59  O24  C20  C21  C22   180.00   0.0  0
 CVQ  CONST_60  C18  C17  C22  F23   180.00   0.0  0
 CVQ  CONST_61  C20  C21  C22  F23   180.00   0.0  0
 CVQ  CONST_62  O24  C20  C19  C18   180.00   0.0  0
 CVQ  CONST_63  C20  C19  C18  F28   180.00   0.0  0
 CVQ  CONST_64  H14  C2   C3   C4    180.00   0.0  0
 CVQ  CONST_65  H2   C12  C13  C14   180.00   0.0  0
 CVQ  CONST_66  H15  C15  C10  C11   180.00   0.0  0
 CVQ  CONST_67  H3   C13  C12  C11   180.00   0.0  0
 CVQ  CONST_68  H1   C14  C15  C10   180.00   0.0  0
 CVQ  CONST_69  H9   C35  C30  C31   180.00   0.0  0
 CVQ  CONST_70  H8   C34  N33  C32   180.00   0.0  0
 CVQ  CONST_71  H7   C32  N33  C34   180.00   0.0  0
 CVQ  CONST_72  H19  C19  C18  C17   180.00   0.0  0
 CVQ  CONST_73  H18  C21  C22  C17   180.00   0.0  0
 CVQ  Var_01    C31  C30  N29  C4   -179.35  30.0  2
 CVQ  Var_02    C17  C16  N9   C10  -111.87  30.0  2
 CVQ  Var_03    C30  N29  C4   C3    177.72  30.0  2
 CVQ  Var_04    C18  C17  C16  N9     81.95  30.0  2
 CVQ  Var_05    C30  C31  O36  C37   179.47  30.0  2
 CVQ  Var_06    C2   C3   O38  C39     1.54  30.0  2
 CVQ  Var_07    C26  C25  O24  C20   178.41  30.0  1
 CVQ  Var_08    H11  C39  O38  C3    -62.06  30.0  3
 CVQ  Var_09    H4   C37  O36  C31   179.94  30.0  3
 CVQ  Var_10    O27  C26  C25  O24    65.55  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
 CVQ  plan-1  C31  0.020
 CVQ  plan-1  C32  0.020
 CVQ  plan-1  N33  0.020
 CVQ  plan-1  C34  0.020
 CVQ  plan-1  C35  0.020
 CVQ  plan-1  C30  0.020
 CVQ  plan-1  N29  0.020
 CVQ  plan-1  H7   0.020
 CVQ  plan-1  H8   0.020
 CVQ  plan-1  H9   0.020
 CVQ  plan-1  O36  0.020
 CVQ  plan-2  C4   0.020
 CVQ  plan-2  C6   0.020
 CVQ  plan-2  C7   0.020
 CVQ  plan-2  N1   0.020
 CVQ  plan-2  C3   0.020
 CVQ  plan-2  N29  0.020
 CVQ  plan-2  N5   0.020
 CVQ  plan-2  O38  0.020
 CVQ  plan-2  C2   0.020
 CVQ  plan-2  H14  0.020
 CVQ  plan-3  C16  0.020
 CVQ  plan-3  C17  0.020
 CVQ  plan-3  C22  0.020
 CVQ  plan-3  C21  0.020
 CVQ  plan-3  F23  0.020
 CVQ  plan-3  C18  0.020
 CVQ  plan-3  F28  0.020
 CVQ  plan-3  C19  0.020
 CVQ  plan-3  C20  0.020
 CVQ  plan-3  O24  0.020
 CVQ  plan-3  H18  0.020
 CVQ  plan-3  H19  0.020
 CVQ  plan-4  C14  0.020
 CVQ  plan-4  C6   0.020
 CVQ  plan-4  C11  0.020
 CVQ  plan-4  C7   0.020
 CVQ  plan-4  C10  0.020
 CVQ  plan-4  C12  0.020
 CVQ  plan-4  C13  0.020
 CVQ  plan-4  N8   0.020
 CVQ  plan-4  C15  0.020
 CVQ  plan-4  N9   0.020
 CVQ  plan-4  C16  0.020
 CVQ  plan-4  H1   0.020
 CVQ  plan-4  H2   0.020
 CVQ  plan-4  H3   0.020
 CVQ  plan-4  H15  0.020

