# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Aug  4 17:08:25 2022
#   Inital geometry file: a 146 line input string
#   Ligand name: 3-methyl-5-(6-methyl-5-{[2-(1-methyl-1H-pyrazol-4-yl)pyridin-4-yl]oxy}pyridin-2-yl)-2-[(propan-2-yl)amino]pyrimidin-4(3H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)NC1=NC=C(C(=O)N1C)c2ccc(Oc3ccnc(c3)c4cnn(C)c4)c(C)n2
#
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
 Z6V  Z6V  "Vimseltinib"
  ligand  57  32  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_Z6V
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
 Z6V  C10  C  CR6   0   0.471  29.1070  -12.7435  -17.6126
 Z6V  C13  C  CR5   0  -0.156  32.6297  -12.8489  -18.8590
 Z6V  C20  C  CR16  0  -0.078  29.8321  -10.6354  -18.4097
 Z6V  C21  C  CR16  0  -0.408  28.8228  -11.4040  -17.8503
 Z6V  C22  C  CR16  0  -0.188  25.9760  -13.3172  -17.8109
 Z6V  C24  C  CR16  0  -0.028  22.8288  -11.2921  -14.7710
 Z6V  C26  C  CR6   0   0.797  20.5739  -11.4824  -14.7706
 Z6V  C28  C  CH1   0  -0.089  19.1871  -10.1952  -13.1914
 Z6V  C02  C  CR6   0   0.562  21.8487  -12.8593  -16.3076
 Z6V  C03  C  CR6   0  -0.231  23.0152  -12.2243  -15.7590
 Z6V  C04  C  CR6   0   0.230  24.3711  -12.5923  -16.1930
 Z6V  C06  C  CR6   0   0.179  26.5878  -12.7885  -15.5523
 Z6V  C07  C  CH3   0  -0.731  27.6104  -12.6590  -14.4660
 Z6V  C08  C  CR6   0   0.204  26.9402  -13.2270  -16.8260
 Z6V  C11  C  CR16  0  -0.441  30.3633  -13.2379  -17.9351
 Z6V  C12  C  CR6   0   0.217  31.3016  -12.3750  -18.4913
 Z6V  C14  C  CR15  0   0.052  33.5898  -12.1548  -19.5730
 Z6V  C18  C  CR15  0  -0.100  33.2435  -14.0904  -18.5971
 Z6V  C23  C  CR16  0  -0.328  24.6693  -12.9917  -17.4968
 Z6V  C29  C  CH3   0  -0.670  17.8049   -9.5730  -13.3139
 Z6V  C30  C  CH3   0  -0.646  19.3750  -10.8976  -11.8524
 Z6V  N05  N  N     0  -0.456  25.3270  -12.4950  -15.2653
 Z6V  N15  N  NR5   0  -0.264  34.6489  -12.9655  -19.6927
 Z6V  N17  N  N     0  -0.274  34.4582  -14.1443  -19.1039
 Z6V  N19  N  N     0  -0.448  31.0351  -11.0856  -18.7270
 Z6V  N25  N  N     0  -0.503  21.6529  -10.9105  -14.2734
 Z6V  N27  N  NH1   0  -0.675  19.3766  -11.1191  -14.3050
 Z6V  N31  N  NR6   0  -0.575  20.6284  -12.4221  -15.7592
 Z6V  O01  O  O     0  -0.472  21.8432  -13.7268  -17.1684
 Z6V  O09  O  O2    0  -0.498  28.2310  -13.6228  -17.0800
 Z6V  H1   H  HCR6  0   0.264  29.6437   -9.5862  -18.6103
 Z6V  H2   H  HCR6  0   0.291  27.8644  -10.9586  -17.6227
 Z6V  H3   H  HCR6  0   0.283  26.2407  -13.6404  -18.8103
 Z6V  H4   H  HCR6  0   0.264  23.6960  -10.8031  -14.3409
 Z6V  H5   H  HCH1  0   0.251  19.9364   -9.4099  -13.2908
 Z6V  H6   H  HCH3  0   0.255  27.1379  -12.3061  -13.5524
 Z6V  H7   H  HCH3  0   0.255  28.0931  -13.6146  -14.2559
 Z6V  H8   H  HCH3  0   0.251  28.3987  -11.9540  -14.7362
 Z6V  H9   H  HCR6  0   0.275  30.5923  -14.2818  -17.7645
 Z6V  H10  H  HCR5  0   0.291  33.5792  -11.1643  -19.9973
 Z6V  H11  H  HCH3  0   0.261  36.0277  -13.3960  -21.1995
 Z6V  H12  H  HCH3  0   0.261  35.8605  -11.6850  -20.7769
 Z6V  H13  H  HCH3  0   0.262  36.7275  -12.7811  -19.6899
 Z6V  H14  H  HCR5  0   0.260  32.8473  -14.9361  -18.0544
 Z6V  H15  H  HCR6  0   0.267  23.9048  -13.0431  -18.2557
 Z6V  H16  H  HCH3  0   0.243  17.6523   -8.8456  -12.5175
 Z6V  H17  H  HCH3  0   0.242  17.6832   -9.0599  -14.2679
 Z6V  H18  H  HCH3  0   0.228  17.0211  -10.3287  -13.2267
 Z6V  H19  H  HCH3  0   0.231  19.2575  -10.1875  -11.0332
 Z6V  H20  H  HCH3  0   0.223  18.6340  -11.6882  -11.7227
 Z6V  H21  H  HCH3  0   0.236  20.3676  -11.3398  -11.7751
 Z6V  H22  H  HCH3  0   0.267  18.7406  -12.2360  -16.6671
 Z6V  H23  H  HCH3  0   0.295  19.6355  -13.7023  -17.0613
 Z6V  H24  H  HCH3  0   0.267  18.8743  -13.5569  -15.4794
 Z6V  H25  H  HNH1  0   0.424  18.5557  -11.6184  -14.6067
 Z6V  C16  C  CH3   0  -0.506  35.8896  -12.6950  -20.3788
 Z6V  C32  C  CH3   0  -0.592  19.3952  -13.0091  -16.2654

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
 Z6V  C16  N15  single    1.443  0.020  1.443
 Z6V  C14  N15  aromatic  1.339  0.020  1.339
 Z6V  C14  C13  aromatic  1.383  0.020  1.383
 Z6V  C20  N19  aromatic  1.323  0.020  1.323
 Z6V  C20  C21  aromatic  1.386  0.020  1.386
 Z6V  N19  C12  aromatic  1.338  0.020  1.338
 Z6V  N15  N17  aromatic  1.331  0.020  1.331
 Z6V  C21  C10  aromatic  1.390  0.020  1.390
 Z6V  C22  C23  aromatic  1.383  0.020  1.383
 Z6V  C22  C08  aromatic  1.381  0.020  1.381
 Z6V  C12  C13  single    1.457  0.020  1.457
 Z6V  C12  C11  aromatic  1.391  0.020  1.391
 Z6V  C13  C18  aromatic  1.409  0.020  1.409
 Z6V  C10  C11  aromatic  1.388  0.020  1.388
 Z6V  C10  O09  single    1.351  0.020  1.351
 Z6V  N17  C18  aromatic  1.317  0.020  1.317
 Z6V  O09  C08  single    1.374  0.020  1.374
 Z6V  C23  C04  aromatic  1.396  0.020  1.396
 Z6V  C08  C06  aromatic  1.392  0.020  1.392
 Z6V  C04  C03  single    1.470  0.020  1.470
 Z6V  C04  N05  aromatic  1.336  0.020  1.336
 Z6V  O01  C02  double    1.222  0.020  1.222
 Z6V  C06  N05  aromatic  1.326  0.020  1.326
 Z6V  C06  C07  single    1.497  0.020  1.497
 Z6V  C02  C03  single    1.437  0.020  1.437
 Z6V  C02  N31  single    1.408  0.020  1.408
 Z6V  C03  C24  double    1.371  0.020  1.371
 Z6V  C32  N31  single    1.457  0.020  1.457
 Z6V  N31  C26  single    1.365  0.020  1.365
 Z6V  C24  N25  single    1.333  0.020  1.333
 Z6V  C26  N25  double    1.319  0.020  1.319
 Z6V  C26  N27  single    1.335  0.020  1.335
 Z6V  N27  C28  single    1.459  0.020  1.459
 Z6V  C28  C29  single    1.521  0.020  1.521
 Z6V  C28  C30  single    1.524  0.020  1.524
 Z6V  C20  H1   single    0.930  0.020  1.080
 Z6V  C21  H2   single    0.930  0.020  1.080
 Z6V  C22  H3   single    0.930  0.020  1.080
 Z6V  C24  H4   single    0.930  0.020  1.080
 Z6V  C28  H5   single    0.970  0.020  1.090
 Z6V  C07  H6   single    0.970  0.020  1.090
 Z6V  C07  H7   single    0.970  0.020  1.090
 Z6V  C07  H8   single    0.970  0.020  1.090
 Z6V  C11  H9   single    0.930  0.020  1.080
 Z6V  C14  H10  single    0.930  0.020  1.080
 Z6V  C16  H11  single    0.970  0.020  1.090
 Z6V  C16  H12  single    0.970  0.020  1.090
 Z6V  C16  H13  single    0.970  0.020  1.090
 Z6V  C18  H14  single    0.930  0.020  1.080
 Z6V  C23  H15  single    0.930  0.020  1.080
 Z6V  C29  H16  single    0.970  0.020  1.090
 Z6V  C29  H17  single    0.970  0.020  1.090
 Z6V  C29  H18  single    0.970  0.020  1.090
 Z6V  C30  H19  single    0.970  0.020  1.090
 Z6V  C30  H20  single    0.970  0.020  1.090
 Z6V  C30  H21  single    0.970  0.020  1.090
 Z6V  C32  H22  single    0.970  0.020  1.090
 Z6V  C32  H23  single    0.970  0.020  1.090
 Z6V  C32  H24  single    0.970  0.020  1.090
 Z6V  N27  H25  single    0.860  0.020  1.020

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
 Z6V  O09  C10  C11  116.54  3.000
 Z6V  O09  C10  C21  124.21  3.000
 Z6V  C11  C10  C21  119.25  3.000
 Z6V  C18  C13  C14  103.63  3.000
 Z6V  C18  C13  C12  129.53  3.000
 Z6V  C14  C13  C12  126.84  3.000
 Z6V  H1   C20  N19  116.28  3.000
 Z6V  H1   C20  C21  118.97  3.000
 Z6V  N19  C20  C21  124.75  3.000
 Z6V  H2   C21  C20  120.13  3.000
 Z6V  H2   C21  C10  122.84  3.000
 Z6V  C20  C21  C10  117.03  3.000
 Z6V  H3   C22  C23  120.72  3.000
 Z6V  H3   C22  C08  120.44  3.000
 Z6V  C23  C22  C08  118.84  3.000
 Z6V  H4   C24  N25  115.36  3.000
 Z6V  H4   C24  C03  118.93  3.000
 Z6V  N25  C24  C03  125.71  3.000
 Z6V  N31  C26  N27  118.41  3.000
 Z6V  N27  C26  N25  118.97  3.000
 Z6V  N31  C26  N25  122.62  3.000
 Z6V  H5   C28  N27  107.29  3.000
 Z6V  H5   C28  C30  109.12  3.000
 Z6V  N27  C28  C30  111.27  3.000
 Z6V  H5   C28  C29  108.82  3.000
 Z6V  C30  C28  C29  111.81  3.000
 Z6V  N27  C28  C29  108.39  3.000
 Z6V  O01  C02  N31  119.41  3.000
 Z6V  N31  C02  C03  114.69  3.000
 Z6V  O01  C02  C03  125.89  3.000
 Z6V  C04  C03  C02  121.68  3.000
 Z6V  C02  C03  C24  117.73  3.000
 Z6V  C04  C03  C24  120.54  3.000
 Z6V  N05  C04  C23  121.11  3.000
 Z6V  N05  C04  C03  115.89  3.000
 Z6V  C23  C04  C03  122.98  3.000
 Z6V  N05  C06  C08  120.55  3.000
 Z6V  N05  C06  C07  118.24  3.000
 Z6V  C08  C06  C07  121.20  3.000
 Z6V  H8   C07  H7   107.08  3.000
 Z6V  H8   C07  H6   108.19  3.000
 Z6V  H7   C07  H6   108.35  3.000
 Z6V  H8   C07  C06  111.68  3.000
 Z6V  H7   C07  C06  111.47  3.000
 Z6V  H6   C07  C06  109.93  3.000
 Z6V  O09  C08  C06  119.84  3.000
 Z6V  C06  C08  C22  119.75  3.000
 Z6V  O09  C08  C22  120.35  3.000
 Z6V  H9   C11  C12  121.25  3.000
 Z6V  H9   C11  C10  119.90  3.000
 Z6V  C12  C11  C10  118.85  3.000
 Z6V  N19  C12  C11  122.28  3.000
 Z6V  C11  C12  C13  120.93  3.000
 Z6V  N19  C12  C13  116.78  3.000
 Z6V  H10  C14  N15  121.94  3.000
 Z6V  H10  C14  C13  131.12  3.000
 Z6V  N15  C14  C13  106.94  3.000
 Z6V  H14  C18  N17  119.97  3.000
 Z6V  H14  C18  C13  128.55  3.000
 Z6V  N17  C18  C13  111.48  3.000
 Z6V  H15  C23  C04  121.30  3.000
 Z6V  H15  C23  C22  119.92  3.000
 Z6V  C04  C23  C22  118.78  3.000
 Z6V  H18  C29  H17  108.39  3.000
 Z6V  H18  C29  H16  107.65  3.000
 Z6V  H17  C29  H16  108.05  3.000
 Z6V  H18  C29  C28  111.26  3.000
 Z6V  H17  C29  C28  111.38  3.000
 Z6V  H16  C29  C28  109.97  3.000
 Z6V  H21  C30  H20  108.43  3.000
 Z6V  H21  C30  H19  108.00  3.000
 Z6V  H20  C30  H19  108.02  3.000
 Z6V  H21  C30  C28  111.22  3.000
 Z6V  H20  C30  C28  110.77  3.000
 Z6V  H19  C30  C28  110.29  3.000
 Z6V  C06  N05  C04  120.94  3.000
 Z6V  N17  N15  C16  119.95  3.000
 Z6V  N17  N15  C14  112.53  3.000
 Z6V  C16  N15  C14  127.51  3.000
 Z6V  N15  N17  C18  105.42  3.000
 Z6V  C12  N19  C20  117.84  3.000
 Z6V  C26  N25  C24  117.20  3.000
 Z6V  H25  N27  C28  115.89  3.000
 Z6V  H25  N27  C26  119.44  3.000
 Z6V  C28  N27  C26  123.71  3.000
 Z6V  C32  N31  C02  118.26  3.000
 Z6V  C32  N31  C26  119.69  3.000
 Z6V  C02  N31  C26  122.05  3.000
 Z6V  C08  O09  C10  119.65  3.000
 Z6V  H13  C16  H12  109.04  3.000
 Z6V  H13  C16  H11  109.19  3.000
 Z6V  H12  C16  H11  109.03  3.000
 Z6V  H13  C16  N15  110.26  3.000
 Z6V  H12  C16  N15  109.00  3.000
 Z6V  H11  C16  N15  110.29  3.000
 Z6V  H24  C32  H23  108.32  3.000
 Z6V  H24  C32  H22  109.58  3.000
 Z6V  H23  C32  H22  108.46  3.000
 Z6V  H24  C32  N31  110.88  3.000
 Z6V  H23  C32  N31  109.01  3.000
 Z6V  H22  C32  N31  110.53  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
 Z6V  CONST_01  N19  C20  C21  C10     0.00   0.0  0
 Z6V  CONST_02  N19  C12  C11  C10     0.00   0.0  0
 Z6V  CONST_03  C13  C12  C11  C10   180.00   0.0  0
 Z6V  CONST_04  N17  N15  C14  C13     0.00   0.0  0
 Z6V  CONST_05  C20  N19  C12  C13   180.00   0.0  0
 Z6V  CONST_06  N15  N17  C18  C13     0.00   0.0  0
 Z6V  CONST_07  C11  C12  N19  C20     0.00   0.0  0
 Z6V  CONST_08  C11  C10  C21  C20     0.00   0.0  0
 Z6V  CONST_09  C12  N19  C20  C21     0.00   0.0  0
 Z6V  CONST_10  C12  C11  C10  C21     0.00   0.0  0
 Z6V  CONST_11  N05  C04  C23  C22     0.00   0.0  0
 Z6V  CONST_12  N05  C06  C08  C22     0.00   0.0  0
 Z6V  CONST_13  C08  C22  C23  C04     0.00   0.0  0
 Z6V  CONST_14  C08  C06  N05  C04     0.00   0.0  0
 Z6V  CONST_15  C23  C22  C08  C06     0.00   0.0  0
 Z6V  CONST_16  C23  C04  N05  C06     0.00   0.0  0
 Z6V  CONST_17  C14  C13  C12  C11   180.00   0.0  0
 Z6V  CONST_18  C18  C13  C12  C11     0.00   0.0  0
 Z6V  CONST_19  N15  C14  C13  C12   180.00   0.0  0
 Z6V  CONST_20  N17  C18  C13  C12   180.00   0.0  0
 Z6V  CONST_21  C18  N17  N15  C14     0.00   0.0  0
 Z6V  CONST_22  N19  C12  C13  C14     0.00   0.0  0
 Z6V  CONST_23  N17  C18  C13  C14     0.00   0.0  0
 Z6V  CONST_24  N15  C14  C13  C18     0.00   0.0  0
 Z6V  CONST_25  N19  C12  C13  C18   180.00   0.0  0
 Z6V  CONST_26  C03  C04  C23  C22   180.00   0.0  0
 Z6V  CONST_27  C06  N05  C04  C03   180.00   0.0  0
 Z6V  CONST_28  N31  C26  N25  C24     0.00   0.0  0
 Z6V  CONST_29  C03  C02  N31  C26     0.00   0.0  0
 Z6V  CONST_30  N25  C26  N31  C02     0.00   0.0  0
 Z6V  CONST_31  C16  N15  C14  C13   180.00   0.0  0
 Z6V  CONST_32  O09  C10  C21  C20   180.00   0.0  0
 Z6V  CONST_33  C07  C06  C08  C22   180.00   0.0  0
 Z6V  CONST_34  C07  C06  N05  C04   180.00   0.0  0
 Z6V  CONST_35  O09  C10  C11  C12   180.00   0.0  0
 Z6V  CONST_36  C18  N17  N15  C16   180.00   0.0  0
 Z6V  CONST_37  O09  C08  C22  C23   180.00   0.0  0
 Z6V  CONST_38  O09  C08  C06  N05   180.00   0.0  0
 Z6V  CONST_39  N27  C26  N25  C24   180.00   0.0  0
 Z6V  CONST_40  O01  C02  N31  C26   180.00   0.0  0
 Z6V  CONST_41  N27  C26  N31  C02   180.00   0.0  0
 Z6V  CONST_42  C32  N31  C02  C03   180.00   0.0  0
 Z6V  CONST_43  N25  C26  N31  C32   180.00   0.0  0
 Z6V  CONST_44  H1   C20  C21  C10   180.00   0.0  0
 Z6V  CONST_45  H9   C11  C12  C13     0.00   0.0  0
 Z6V  CONST_46  H9   C11  C10  C21   180.00   0.0  0
 Z6V  CONST_47  H15  C23  C04  C03     0.00   0.0  0
 Z6V  CONST_48  H3   C22  C23  C04   180.00   0.0  0
 Z6V  CONST_49  H3   C22  C08  C06   180.00   0.0  0
 Z6V  CONST_50  H15  C23  C22  C08   180.00   0.0  0
 Z6V  CONST_51  H2   C21  C10  C11   180.00   0.0  0
 Z6V  CONST_52  H1   C20  N19  C12   180.00   0.0  0
 Z6V  CONST_53  H10  C14  C13  C12     0.00   0.0  0
 Z6V  CONST_54  H14  C18  C13  C12     0.00   0.0  0
 Z6V  CONST_55  H14  C18  C13  C14   180.00   0.0  0
 Z6V  CONST_56  H10  C14  C13  C18   180.00   0.0  0
 Z6V  CONST_57  H15  C23  C04  N05   180.00   0.0  0
 Z6V  CONST_58  H14  C18  N17  N15   180.00   0.0  0
 Z6V  CONST_59  H10  C14  N15  N17   180.00   0.0  0
 Z6V  CONST_60  H2   C21  C20  N19   180.00   0.0  0
 Z6V  CONST_61  H9   C11  C12  N19   180.00   0.0  0
 Z6V  CONST_62  N31  C26  N27  C28   180.00   0.0  0
 Z6V  CONST_63  N25  C26  N27  C28     0.00   0.0  0
 Z6V  CONST_64  O01  C02  N31  C32     0.00   0.0  0
 Z6V  CONST_65  N27  C26  N31  C32     0.00   0.0  0
 Z6V  CONST_66  H25  N27  C26  N25   180.00   0.0  0
 Z6V  CONST_67  H25  N27  C26  N31     0.00   0.0  0
 Z6V  Var_01    C23  C04  C03  C24  -149.12  30.0  2
 Z6V  Var_02    N05  C04  C03  C24    29.45  30.0  2
 Z6V  Var_03    C23  C04  C03  C02    33.47  30.0  2
 Z6V  Var_04    N05  C04  C03  C02  -147.97  30.0  2
 Z6V  Var_05    N31  C02  C03  C04   178.23  30.0  1
 Z6V  Var_06    N25  C24  C03  C04  -177.98  30.0  1
 Z6V  Var_07    C22  C08  O09  C10    87.26  30.0  2
 Z6V  Var_08    C06  C08  O09  C10   -95.61  30.0  2
 Z6V  Var_09    C08  O09  C10  C21     4.56  30.0  2
 Z6V  Var_10    O01  C02  C03  C04    -0.86  30.0  1
 Z6V  Var_11    C11  C10  O09  C08  -175.35  30.0  2
 Z6V  Var_12    H4   C24  N25  C26  -179.99  30.0  1
 Z6V  Var_13    H4   C24  C03  C02   179.80  30.0  1
 Z6V  Var_14    H4   C24  C03  C04     2.29  30.0  1
 Z6V  Var_15    H22  C32  N31  C26    58.99  30.0  3
 Z6V  Var_16    H23  C32  N31  C26   178.11  30.0  3
 Z6V  Var_17    H24  C32  N31  C26   -62.74  30.0  3
 Z6V  Var_18    H22  C32  N31  C02  -121.54  30.0  3
 Z6V  Var_19    H23  C32  N31  C02    -2.43  30.0  3
 Z6V  Var_20    H24  C32  N31  C02   116.73  30.0  3
 Z6V  Var_21    H6   C07  C06  C08  -179.89  30.0  2
 Z6V  Var_22    H7   C07  C06  C08   -59.73  30.0  2
 Z6V  Var_23    H8   C07  C06  C08    60.02  30.0  2
 Z6V  Var_24    H11  C16  N15  C14  -117.77  30.0  2
 Z6V  Var_25    H12  C16  N15  C14     1.90  30.0  2
 Z6V  Var_26    H13  C16  N15  C14   121.56  30.0  2
 Z6V  Var_27    H6   C07  C06  N05    -0.98  30.0  2
 Z6V  Var_28    H7   C07  C06  N05   119.18  30.0  2
 Z6V  Var_29    H8   C07  C06  N05  -121.07  30.0  2
 Z6V  Var_30    H11  C16  N15  N17    61.17  30.0  2
 Z6V  Var_31    H12  C16  N15  N17  -179.16  30.0  2
 Z6V  Var_32    H13  C16  N15  N17   -59.49  30.0  2
 Z6V  Var_33    C29  C28  N27  C26   156.38  30.0  3
 Z6V  Var_34    C30  C28  N27  C26   -80.28  30.0  3
 Z6V  Var_35    H5   C28  N27  C26    39.01  30.0  3
 Z6V  Var_36    H25  N27  C28  C29   -34.92  30.0  3
 Z6V  Var_37    H19  C30  C28  C29   -60.22  30.0  3
 Z6V  Var_38    H20  C30  C28  C29    59.32  30.0  3
 Z6V  Var_39    H21  C30  C28  C29   179.98  30.0  3
 Z6V  Var_40    H25  N27  C28  C30    88.42  30.0  3
 Z6V  Var_41    H16  C29  C28  C30    59.39  30.0  3
 Z6V  Var_42    H17  C29  C28  C30   179.15  30.0  3
 Z6V  Var_43    H18  C29  C28  C30   -59.79  30.0  3
 Z6V  Var_44    H16  C29  C28  N27  -177.59  30.0  3
 Z6V  Var_45    H17  C29  C28  N27   -57.84  30.0  3
 Z6V  Var_46    H18  C29  C28  N27    63.23  30.0  3
 Z6V  Var_47    H19  C30  C28  N27   178.42  30.0  3
 Z6V  Var_48    H20  C30  C28  N27   -62.05  30.0  3
 Z6V  Var_49    H21  C30  C28  N27    58.62  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
 Z6V  plan-1  C13  0.020
 Z6V  plan-1  C12  0.020
 Z6V  plan-1  C14  0.020
 Z6V  plan-1  C18  0.020
 Z6V  plan-1  N15  0.020
 Z6V  plan-1  N17  0.020
 Z6V  plan-1  H10  0.020
 Z6V  plan-1  H14  0.020
 Z6V  plan-1  C16  0.020
 Z6V  plan-2  C10  0.020
 Z6V  plan-2  C13  0.020
 Z6V  plan-2  C20  0.020
 Z6V  plan-2  C21  0.020
 Z6V  plan-2  C11  0.020
 Z6V  plan-2  C12  0.020
 Z6V  plan-2  N19  0.020
 Z6V  plan-2  O09  0.020
 Z6V  plan-2  H1   0.020
 Z6V  plan-2  H2   0.020
 Z6V  plan-2  H9   0.020
 Z6V  plan-3  C22  0.020
 Z6V  plan-3  C03  0.020
 Z6V  plan-3  C04  0.020
 Z6V  plan-3  C06  0.020
 Z6V  plan-3  C07  0.020
 Z6V  plan-3  C08  0.020
 Z6V  plan-3  C23  0.020
 Z6V  plan-3  N05  0.020
 Z6V  plan-3  O09  0.020
 Z6V  plan-3  H3   0.020
 Z6V  plan-3  H15  0.020
 Z6V  plan-4  C24  0.020
 Z6V  plan-4  C26  0.020
 Z6V  plan-4  C28  0.020
 Z6V  plan-4  C02  0.020
 Z6V  plan-4  C03  0.020
 Z6V  plan-4  N25  0.020
 Z6V  plan-4  N27  0.020
 Z6V  plan-4  N31  0.020
 Z6V  plan-4  O01  0.020
 Z6V  plan-4  H25  0.020
 Z6V  plan-4  C32  0.020

