# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Aug  1 19:27:14 2021
#   Inital geometry file: a 191 line input string
#   Ligand name: (4S,7aR,9aR,10S,11E,18R)-6'-chloro-10,18-dihydroxy-15-methyl-16-oxo-3',4',7,7a,8,9,9a,10,13,14,15,16,17,18-tetradecahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)cyclobuta[n][1,4]oxazepino[4,3-a][1,8]diazacyclohexadecine-4,1'-naphthalene]-18-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CC/C=C/[C@H](O)[C@@H]2CC[C@H]2CN3C[C@@]4(CCCc5cc(Cl)ccc45)COc6ccc(cc36)[C@](O)(CC1=O)C(O)=O
#
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
 Q4V  Q4V  '(4S,7aR,9aR,10S,11E,18R)-6'-chloro-10,18-dihydroxy-15-methyl-16-oxo-3',4',7,7a,8,9,9a,10,13,14,15,16,17,18-tetradecahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)cyclobuta[n][1,4]oxazepino[4,3-a][1,8]diazacyclohexadecine-4,1'-naphthalene]-18-carboxylic acid'  ligand  81  42  .  2022-09-22  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_Q4V
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
 Q4V  C4   C   CH2   0  -0.459   9.4872   1.4874   96.6314
 Q4V  C3   C   CH2   0  -0.457  10.8799   1.5630   97.2301
 Q4V  C2   C   CH2   0  -0.501  11.7623   2.4419   96.3624
 Q4V  C13  C   CR6   0   0.036  11.0981   3.7382   95.9767
 Q4V  C18  C   CR16  0  -0.253  11.9088   4.7700   95.5023
 Q4V  C17  C   CR6   0  -0.045  11.3564   5.9727   95.1098
 Q4V  CL1  CL  CL    0  -0.139  12.3898   7.2394   94.5259
 Q4V  C16  C   CR16  0  -0.216   9.9890   6.1830   95.1823
 Q4V  C15  C   CR16  0  -0.310   9.1888   5.1597   95.6585
 Q4V  C14  C   CR6   0   0.152   9.7133   3.9255   96.0533
 Q4V  C1   C   CT    0  -0.161   8.7864   2.8495   96.5978
 Q4V  C12  C   CH2   0  -0.317   8.3406   3.2848   98.0066
 Q4V  C11  C   CH2   0  -0.200   7.5185   2.6629   95.7500
 Q4V  O1   O   O2    0  -0.501   6.5047   3.6116   96.0419
 Q4V  C10  C   CR6   0   0.314   5.6112   3.2972   97.0216
 Q4V  C5   C   CR16  0  -0.352   4.2835   3.5801   96.7575
 Q4V  C6   C   CR16  0  -0.344   3.2781   3.2895   97.6691
 Q4V  C7   C   CR6   0   0.079   3.6074   2.6931   98.8760
 Q4V  C8   C   CR16  0  -0.408   4.9462   2.4325   99.1557
 Q4V  C9   C   CR6   0   0.364   5.9805   2.7217   98.2596
 Q4V  N1   N   NT    0  -0.512   7.3005   2.4415   98.5584
 Q4V  C19  C   CH2   0  -0.348   7.6447   1.5993   99.6848
 Q4V  C20  C   C     0  -0.231   7.8416   2.3105  101.0168
 Q4V  C31  C   C     0  -0.453   9.1855   3.0257  101.2851
 Q4V  C30  C   C     0  -0.443   9.1777   2.4449  102.7098
 Q4V  C21  C   C     0  -0.257   8.1428   1.4086  102.2285
 Q4V  C22  C   CH1   0   0.024   7.0091   0.9533  103.1283
 Q4V  O4   O   OH1   0  -0.671   7.5932   0.0902  104.0930
 Q4V  C29  C   C1    0  -0.259   6.2789   2.0672  103.8206
 Q4V  C28  C   C1    0  -0.214   4.9547   2.1209  103.9369
 Q4V  C27  C   CH2   0  -0.493   4.2130   3.1428  104.7386
 Q4V  C26  C   CH2   0  -0.348   3.0740   3.8292  103.9825
 Q4V  N2   N   NT    0  -0.460   2.0337   2.9026  103.5720
 Q4V  C32  C   CH3   0  -0.531   1.1904   2.3533  104.6196
 Q4V  C25  C   C     0   0.599   1.8910   2.4115  102.3276
 Q4V  O3   O   O     0  -0.493   1.0666   1.5399  102.0780
 Q4V  C24  C   CH2   0  -0.603   2.7841   2.9737  101.2364
 Q4V  C23  C   CT    0   0.104   2.5078   2.3276   99.8814
 Q4V  C33  C   C     0   0.548   2.4853   0.7976   99.9507
 Q4V  O6   O   OH1   0  -0.582   3.4229   0.2976  100.7334
 Q4V  O5   O   O     0  -0.444   1.7371   0.1353   99.2753
 Q4V  O2   O   OH1   0  -0.660   1.2599   2.7774   99.4489
 Q4V  H1   H   HCH2  0   0.251   8.8589   0.7776   97.1752
 Q4V  H2   H   HCH2  0   0.244   9.5623   1.1009   95.6080
 Q4V  H3   H   HCH2  0   0.247  11.3132   0.5650   97.3111
 Q4V  H4   H   HCH2  0   0.228  10.8358   1.9615   98.2483
 Q4V  H5   H   HCH2  0   0.251  12.0223   1.9005   95.4463
 Q4V  H6   H   HCH2  0   0.254  12.7099   2.6544   96.8619
 Q4V  H7   H   HCR6  0   0.268  12.9803   4.6206   95.4453
 Q4V  H8   H   HCR6  0   0.274   9.5533   7.1242   94.8761
 Q4V  H9   H   HCR6  0   0.264   8.1230   5.3361   95.7176
 Q4V  H10  H   HCH2  0   0.278   9.1996   3.2735   98.6764
 Q4V  H11  H   HCH2  0   0.262   8.0130   4.3282   97.9853
 Q4V  H12  H   HCH2  0   0.246   7.1299   1.6496   95.8970
 Q4V  H13  H   HCH2  0   0.260   7.7491   2.7699   94.6882
 Q4V  H14  H   HCR6  0   0.258   4.0318   4.0227   95.8013
 Q4V  H15  H   HCR6  0   0.247   2.2539   3.5211   97.4173
 Q4V  H16  H   HCR6  0   0.249   5.2067   2.0068  100.1136
 Q4V  H17  H   HCH2  0   0.252   6.8890   0.8156   99.7839
 Q4V  H18  H   HCH2  0   0.253   8.5733   1.0730   99.4414
 Q4V  H19  H   H     0   0.240   7.0060   2.9871  101.2268
 Q4V  H20  H   H     0   0.224   9.9923   2.5942  100.6863
 Q4V  H21  H   H     0   0.238   9.2147   4.1096  101.1743
 Q4V  H22  H   H     0   0.235  10.1196   2.0651  103.1043
 Q4V  H23  H   H     0   0.228   8.7640   3.1511  103.4299
 Q4V  H24  H   H     0   0.238   8.6652   0.5121  101.8737
 Q4V  H25  H   HCH1  0   0.202   6.2857   0.4034  102.5040
 Q4V  H26  H   HOH1  0   0.447   6.9026  -0.1746  104.7092
 Q4V  H27  H   H     0   0.243   6.8837   2.8176  104.3237
 Q4V  H28  H   H     0   0.245   4.3606   1.3441  103.4588
 Q4V  H29  H   HCH2  0   0.256   4.8989   3.9131  105.0986
 Q4V  H30  H   HCH2  0   0.250   3.7976   2.6616  105.6312
 Q4V  H31  H   HCH2  0   0.273   3.4632   4.3629  103.1185
 Q4V  H32  H   HCH2  0   0.272   2.6212   4.5841  104.6282
 Q4V  H33  H   HCH3  0   0.249   1.3865   2.8920  105.5436
 Q4V  H34  H   HCH3  0   0.251   0.1347   2.4684  104.3770
 Q4V  H35  H   HCH3  0   0.242   1.3894   1.2949  104.7938
 Q4V  H36  H   HCH2  0   0.284   3.8337   2.8680  101.5133
 Q4V  H37  H   HCH2  0   0.305   2.6163   4.0491  101.1277
 Q4V  H38  H   HOH1  0   0.488   3.4222  -0.6708  100.6895
 Q4V  H39  H   HOH1  0   0.450   0.8516   2.0902   98.9071

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
 Q4V  CL1  C17  single    1.736  0.020  1.736
 Q4V  C17  C16  aromatic  1.385  0.020  1.385
 Q4V  C17  C18  aromatic  1.380  0.020  1.380
 Q4V  C16  C15  aromatic  1.384  0.020  1.384
 Q4V  C18  C13  aromatic  1.395  0.020  1.395
 Q4V  C15  C14  aromatic  1.398  0.020  1.398
 Q4V  C13  C14  aromatic  1.399  0.020  1.399
 Q4V  C13  C2   single    1.507  0.020  1.507
 Q4V  C11  O1   single    1.419  0.020  1.419
 Q4V  C11  C1   single    1.537  0.020  1.537
 Q4V  C14  C1   single    1.521  0.020  1.521
 Q4V  C2   C3   single    1.518  0.020  1.518
 Q4V  O1   C10  single    1.363  0.020  1.363
 Q4V  C1   C4   single    1.532  0.020  1.532
 Q4V  C1   C12  single    1.540  0.020  1.540
 Q4V  C4   C3   single    1.518  0.020  1.518
 Q4V  C5   C10  aromatic  1.383  0.020  1.383
 Q4V  C5   C6   aromatic  1.388  0.020  1.388
 Q4V  C10  C9   single    1.414  0.020  1.414
 Q4V  C6   C7   single    1.386  0.020  1.386
 Q4V  C12  N1   single    1.448  0.020  1.448
 Q4V  C9   N1   single    1.382  0.020  1.382
 Q4V  C9   C8   aromatic  1.399  0.020  1.399
 Q4V  N1   C19  single    1.448  0.020  1.448
 Q4V  C7   C8   aromatic  1.392  0.020  1.392
 Q4V  C7   C23  single    1.534  0.020  1.534
 Q4V  O5   C33  double    1.206  0.020  1.206
 Q4V  O2   C23  single    1.395  0.020  1.395
 Q4V  C19  C20  single    1.523  0.020  1.523
 Q4V  C23  C33  single    1.532  0.020  1.532
 Q4V  C23  C24  single    1.526  0.020  1.526
 Q4V  C33  O6   single    1.320  0.020  1.320
 Q4V  C20  C31  single    1.546  0.020  1.546
 Q4V  C20  C21  single    1.540  0.020  1.540
 Q4V  C24  C25  single    1.518  0.020  1.518
 Q4V  C31  C30  single    1.538  0.020  1.538
 Q4V  O3   C25  double    1.225  0.020  1.225
 Q4V  C21  C30  single    1.542  0.020  1.542
 Q4V  C21  C22  single    1.517  0.020  1.517
 Q4V  C25  N2   single    1.345  0.020  1.345
 Q4V  C22  C29  single    1.501  0.020  1.501
 Q4V  C22  O4   single    1.420  0.020  1.420
 Q4V  N2   C26  single    1.452  0.020  1.452
 Q4V  N2   C32  single    1.453  0.020  1.453
 Q4V  C26  C27  single    1.530  0.020  1.530
 Q4V  C29  C28  double    1.330  0.020  1.330
 Q4V  C28  C27  single    1.496  0.020  1.496
 Q4V  C4   H1   single    0.970  0.020  1.090
 Q4V  C4   H2   single    0.970  0.020  1.090
 Q4V  C3   H3   single    0.970  0.020  1.090
 Q4V  C3   H4   single    0.970  0.020  1.090
 Q4V  C2   H5   single    0.970  0.020  1.090
 Q4V  C2   H6   single    0.970  0.020  1.090
 Q4V  C18  H7   single    0.930  0.020  1.080
 Q4V  C16  H8   single    0.930  0.020  1.080
 Q4V  C15  H9   single    0.930  0.020  1.080
 Q4V  C12  H10  single    0.970  0.020  1.090
 Q4V  C12  H11  single    0.970  0.020  1.090
 Q4V  C11  H12  single    0.970  0.020  1.090
 Q4V  C11  H13  single    0.970  0.020  1.090
 Q4V  C5   H14  single    0.930  0.020  1.080
 Q4V  C6   H15  single    0.930  0.020  1.080
 Q4V  C8   H16  single    0.930  0.020  1.080
 Q4V  C19  H17  single    0.970  0.020  1.090
 Q4V  C19  H18  single    0.970  0.020  1.090
 Q4V  C20  H19  single    0.970  0.020  1.090
 Q4V  C31  H20  single    0.970  0.020  1.090
 Q4V  C31  H21  single    0.970  0.020  1.090
 Q4V  C30  H22  single    0.970  0.020  1.090
 Q4V  C30  H23  single    0.970  0.020  1.090
 Q4V  C21  H24  single    0.970  0.020  1.090
 Q4V  C22  H25  single    0.970  0.020  1.090
 Q4V  O4   H26  single    0.850  0.020  0.980
 Q4V  C29  H27  single    0.930  0.020  1.080
 Q4V  C28  H28  single    0.930  0.020  1.080
 Q4V  C27  H29  single    0.970  0.020  1.090
 Q4V  C27  H30  single    0.970  0.020  1.090
 Q4V  C26  H31  single    0.970  0.020  1.090
 Q4V  C26  H32  single    0.970  0.020  1.090
 Q4V  C32  H33  single    0.970  0.020  1.090
 Q4V  C32  H34  single    0.970  0.020  1.090
 Q4V  C32  H35  single    0.970  0.020  1.090
 Q4V  C24  H36  single    0.970  0.020  1.090
 Q4V  C24  H37  single    0.970  0.020  1.090
 Q4V  O6   H38  single    0.850  0.020  0.980
 Q4V  O2   H39  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
 Q4V  H2   C4   H1   105.95  3.000
 Q4V  H2   C4   C1   108.91  3.000
 Q4V  H1   C4   C1   108.98  3.000
 Q4V  H2   C4   C3   108.84  3.000
 Q4V  H1   C4   C3   111.32  3.000
 Q4V  C1   C4   C3   112.58  3.000
 Q4V  H4   C3   H3   106.27  3.000
 Q4V  H4   C3   C2   110.15  3.000
 Q4V  H3   C3   C2   109.94  3.000
 Q4V  H4   C3   C4   110.38  3.000
 Q4V  H3   C3   C4   110.37  3.000
 Q4V  C2   C3   C4   109.68  3.000
 Q4V  H6   C2   H5   105.83  3.000
 Q4V  H6   C2   C13  109.40  3.000
 Q4V  H5   C2   C13  108.40  3.000
 Q4V  H6   C2   C3   110.84  3.000
 Q4V  H5   C2   C3   109.26  3.000
 Q4V  C13  C2   C3   112.84  3.000
 Q4V  C14  C13  C18  119.64  3.000
 Q4V  C14  C13  C2   122.50  3.000
 Q4V  C18  C13  C2   117.85  3.000
 Q4V  H7   C18  C17  120.06  3.000
 Q4V  H7   C18  C13  119.38  3.000
 Q4V  C17  C18  C13  120.56  3.000
 Q4V  C16  C17  CL1  119.63  3.000
 Q4V  C16  C17  C18  120.82  3.000
 Q4V  CL1  C17  C18  119.55  3.000
 Q4V  H8   C16  C15  120.54  3.000
 Q4V  H8   C16  C17  121.00  3.000
 Q4V  C15  C16  C17  118.46  3.000
 Q4V  H9   C15  C14  119.88  3.000
 Q4V  H9   C15  C16  117.90  3.000
 Q4V  C14  C15  C16  122.22  3.000
 Q4V  C1   C14  C15  119.80  3.000
 Q4V  C1   C14  C13  121.86  3.000
 Q4V  C15  C14  C13  118.29  3.000
 Q4V  C11  C1   C12  107.47  3.000
 Q4V  C12  C1   C14  107.69  3.000
 Q4V  C11  C1   C14  113.03  3.000
 Q4V  C12  C1   C4   111.32  3.000
 Q4V  C14  C1   C4   110.98  3.000
 Q4V  C11  C1   C4   106.36  3.000
 Q4V  H11  C12  H10  104.96  3.000
 Q4V  H11  C12  N1   110.35  3.000
 Q4V  H10  C12  N1   109.03  3.000
 Q4V  H11  C12  C1   109.78  3.000
 Q4V  H10  C12  C1   109.34  3.000
 Q4V  N1   C12  C1   113.06  3.000
 Q4V  H13  C11  H12  107.22  3.000
 Q4V  H13  C11  O1   106.59  3.000
 Q4V  H12  C11  O1   109.72  3.000
 Q4V  H13  C11  C1   110.51  3.000
 Q4V  H12  C11  C1   109.33  3.000
 Q4V  O1   C11  C1   113.26  3.000
 Q4V  C10  O1   C11  117.53  3.000
 Q4V  C9   C10  C5   120.07  3.000
 Q4V  C9   C10  O1   123.50  3.000
 Q4V  C5   C10  O1   116.42  3.000
 Q4V  H14  C5   C6   119.80  3.000
 Q4V  H14  C5   C10  118.37  3.000
 Q4V  C6   C5   C10  121.81  3.000
 Q4V  H15  C6   C7   121.38  3.000
 Q4V  H15  C6   C5   119.27  3.000
 Q4V  C7   C6   C5   119.34  3.000
 Q4V  C23  C7   C8   120.86  3.000
 Q4V  C23  C7   C6   120.20  3.000
 Q4V  C8   C7   C6   118.95  3.000
 Q4V  H16  C8   C9   118.12  3.000
 Q4V  H16  C8   C7   118.94  3.000
 Q4V  C9   C8   C7   122.93  3.000
 Q4V  N1   C9   C8   121.72  3.000
 Q4V  C8   C9   C10  116.86  3.000
 Q4V  N1   C9   C10  121.41  3.000
 Q4V  C19  N1   C9   120.87  3.000
 Q4V  C19  N1   C12  117.67  3.000
 Q4V  C9   N1   C12  119.05  3.000
 Q4V  H18  C19  H17  105.18  3.000
 Q4V  H18  C19  C20  108.02  3.000
 Q4V  H17  C19  C20  110.17  3.000
 Q4V  H18  C19  N1   107.96  3.000
 Q4V  H17  C19  N1   108.86  3.000
 Q4V  C20  C19  N1   116.08  3.000
 Q4V  H19  C20  C21  111.10  3.000
 Q4V  H19  C20  C31  110.12  3.000
 Q4V  C21  C20  C31   87.95  3.000
 Q4V  H19  C20  C19  110.95  3.000
 Q4V  C21  C20  C19  116.10  3.000
 Q4V  C31  C20  C19  118.71  3.000
 Q4V  H21  C31  H20  108.48  3.000
 Q4V  H21  C31  C30  118.01  3.000
 Q4V  H20  C31  C30  111.22  3.000
 Q4V  H21  C31  C20  117.76  3.000
 Q4V  H20  C31  C20  111.33  3.000
 Q4V  C30  C31  C20   88.95  3.000
 Q4V  H23  C30  H22  108.34  3.000
 Q4V  H23  C30  C21  112.76  3.000
 Q4V  H22  C30  C21  117.33  3.000
 Q4V  H23  C30  C31  111.66  3.000
 Q4V  H22  C30  C31  117.55  3.000
 Q4V  C21  C30  C31   88.17  3.000
 Q4V  H24  C21  C22  107.60  3.000
 Q4V  H24  C21  C30  109.32  3.000
 Q4V  C22  C21  C30  121.21  3.000
 Q4V  H24  C21  C20  108.50  3.000
 Q4V  C22  C21  C20  119.74  3.000
 Q4V  C30  C21  C20   89.04  3.000
 Q4V  H25  C22  C29  108.19  3.000
 Q4V  H25  C22  O4   110.58  3.000
 Q4V  C29  C22  O4   109.74  3.000
 Q4V  H25  C22  C21  107.71  3.000
 Q4V  O4   C22  C21  106.13  3.000
 Q4V  C29  C22  C21  114.47  3.000
 Q4V  H26  O4   C22  107.87  3.000
 Q4V  H27  C29  C28  119.04  3.000
 Q4V  H27  C29  C22  117.07  3.000
 Q4V  C28  C29  C22  123.67  3.000
 Q4V  H28  C28  C27  116.89  3.000
 Q4V  H28  C28  C29  118.43  3.000
 Q4V  C27  C28  C29  124.61  3.000
 Q4V  H30  C27  H29  106.21  3.000
 Q4V  H30  C27  C26  108.50  3.000
 Q4V  H29  C27  C26  108.30  3.000
 Q4V  H30  C27  C28  108.94  3.000
 Q4V  H29  C27  C28  110.31  3.000
 Q4V  C26  C27  C28  114.26  3.000
 Q4V  H32  C26  H31  106.20  3.000
 Q4V  H32  C26  N2   108.13  3.000
 Q4V  H31  C26  N2   110.18  3.000
 Q4V  H32  C26  C27  109.07  3.000
 Q4V  H31  C26  C27  110.26  3.000
 Q4V  N2   C26  C27  112.75  3.000
 Q4V  C25  N2   C32  117.87  3.000
 Q4V  C32  N2   C26  116.95  3.000
 Q4V  C25  N2   C26  124.77  3.000
 Q4V  H35  C32  H34  108.35  3.000
 Q4V  H35  C32  H33  108.19  3.000
 Q4V  H34  C32  H33  108.16  3.000
 Q4V  H35  C32  N2   112.09  3.000
 Q4V  H34  C32  N2   111.22  3.000
 Q4V  H33  C32  N2   108.70  3.000
 Q4V  C24  C25  O3   120.85  3.000
 Q4V  O3   C25  N2   121.29  3.000
 Q4V  C24  C25  N2   117.86  3.000
 Q4V  H37  C24  H36  105.55  3.000
 Q4V  H37  C24  C23  107.47  3.000
 Q4V  H36  C24  C23  111.01  3.000
 Q4V  H37  C24  C25  110.20  3.000
 Q4V  H36  C24  C25  110.35  3.000
 Q4V  C23  C24  C25  112.02  3.000
 Q4V  O2   C23  C33  108.84  3.000
 Q4V  C33  C23  C24  112.66  3.000
 Q4V  O2   C23  C24  107.49  3.000
 Q4V  C24  C23  C7   110.56  3.000
 Q4V  C33  C23  C7   106.15  3.000
 Q4V  O2   C23  C7   111.17  3.000
 Q4V  O5   C33  O6   124.39  3.000
 Q4V  O6   C33  C23  113.26  3.000
 Q4V  O5   C33  C23  122.16  3.000
 Q4V  H38  O6   C33  110.56  3.000
 Q4V  H39  O2   C23  108.82  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
 Q4V  CONST_01  C16  C17  C18  C13     0.00   0.0  0
 Q4V  CONST_02  C16  C15  C14  C13     0.00   0.0  0
 Q4V  CONST_03  C15  C16  C17  C18     0.00   0.0  0
 Q4V  CONST_04  C15  C14  C13  C18     0.00   0.0  0
 Q4V  CONST_05  C14  C15  C16  C17     0.00   0.0  0
 Q4V  CONST_06  C14  C13  C18  C17     0.00   0.0  0
 Q4V  CONST_07  C7   C6   C5   C10     0.00   0.0  0
 Q4V  CONST_08  C8   C7   C6   C5      0.00   0.0  0
 Q4V  CONST_09  C9   C8   C7   C6      0.00   0.0  0
 Q4V  CONST_10  C1   C14  C13  C2      0.00   0.0  0
 Q4V  CONST_11  C1   C14  C13  C18   180.00   0.0  0
 Q4V  CONST_12  C1   C14  C15  C16   180.00   0.0  0
 Q4V  CONST_13  C24  C25  N2   C26     0.00   0.0  0
 Q4V  CONST_14  CL1  C17  C18  C13   180.00   0.0  0
 Q4V  CONST_15  C15  C16  C17  CL1   180.00   0.0  0
 Q4V  CONST_16  O3   C25  N2   C26   180.00   0.0  0
 Q4V  CONST_17  C24  C25  N2   C32   180.00   0.0  0
 Q4V  CONST_18  H7   C18  C13  C2      0.00   0.0  0
 Q4V  CONST_19  H9   C15  C14  C13   180.00   0.0  0
 Q4V  CONST_20  H8   C16  C17  C18   180.00   0.0  0
 Q4V  CONST_21  H15  C6   C5   C10   180.00   0.0  0
 Q4V  CONST_22  H16  C8   C7   C6    180.00   0.0  0
 Q4V  CONST_23  H14  C5   C6   C7    180.00   0.0  0
 Q4V  CONST_24  O3   C25  N2   C32     0.00   0.0  0
 Q4V  CONST_25  H38  O6   C33  C23   180.00   0.0  0
 Q4V  Var_01    C27  C28  C29  C22   173.47   0.0  0
 Q4V  Var_02    C13  C2   C3   C4     46.86  30.0  1
 Q4V  Var_03    C18  C13  C2   C3    162.93  30.0  1
 Q4V  Var_04    C1   C4   C3   C2    -63.30  30.0  1
 Q4V  Var_05    C21  C30  C31  C20    18.18  30.0  1
 Q4V  Var_06    C26  C27  C28  C29   130.03  30.0  1
 Q4V  Var_07    N2   C26  C27  C28    62.28  30.0  1
 Q4V  Var_08    C25  N2   C26  C27  -101.56  30.0  1
 Q4V  Var_09    C23  C24  C25  N2   -179.81  30.0  1
 Q4V  Var_10    H27  C29  C28  C27    -0.93   0.0  0
 Q4V  Var_11    H33  C32  N2   C26    10.26  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 Q4V  chir_01  C1   C14  C4   C12  negativ
 Q4V  chir_02  C20  C21  C31  C19  negativ
 Q4V  chir_03  C21  C20  C30  C22  negativ
 Q4V  chir_04  C22  O4   C21  C29  positiv
 Q4V  chir_05  C23  C7   C33  C24  negativ

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
 Q4V  plan-1  O1   0.020
 Q4V  plan-1  C10  0.020
 Q4V  plan-1  C5   0.020
 Q4V  plan-1  C6   0.020
 Q4V  plan-1  C7   0.020
 Q4V  plan-1  C8   0.020
 Q4V  plan-1  C9   0.020
 Q4V  plan-1  N1   0.020
 Q4V  plan-1  C23  0.020
 Q4V  plan-1  H14  0.020
 Q4V  plan-1  H15  0.020
 Q4V  plan-1  H16  0.020
 Q4V  plan-2  C2   0.020
 Q4V  plan-2  C13  0.020
 Q4V  plan-2  C18  0.020
 Q4V  plan-2  C17  0.020
 Q4V  plan-2  CL1  0.020
 Q4V  plan-2  C16  0.020
 Q4V  plan-2  C15  0.020
 Q4V  plan-2  C14  0.020
 Q4V  plan-2  C1   0.020
 Q4V  plan-2  H7   0.020
 Q4V  plan-2  H8   0.020
 Q4V  plan-2  H9   0.020
 Q4V  plan-3  C26  0.020
 Q4V  plan-3  N2   0.020
 Q4V  plan-3  C32  0.020
 Q4V  plan-3  C25  0.020
 Q4V  plan-3  O3   0.020
 Q4V  plan-3  C24  0.020
 Q4V  plan-4  C23  0.020
 Q4V  plan-4  C33  0.020
 Q4V  plan-4  O6   0.020
 Q4V  plan-4  O5   0.020
 Q4V  plan-4  H38  0.020
 Q4V  plan-5  C22  0.020
 Q4V  plan-5  C29  0.020
 Q4V  plan-5  C28  0.020
 Q4V  plan-5  C27  0.020
 Q4V  plan-5  H27  0.020
 Q4V  plan-5  H28  0.020

