# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 03:38:28 2020
#   Inital geometry file: a 235 line input string
#   Ligand name: methyl N-[(2S)-1-[2-[(4-bromophenyl)methyl]-2-[(4R)-5-[[(2S)-3,3-dimethyl-1-oxidanylidene-1-(prop-2-enylamino)butan-2-yl]amino]-4-oxidanyl-5-oxidanylidene-4-(phenylmethyl)pentyl]hydrazinyl]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)N[C@H](C(=O)NN(CCC[C@@](O)(Cc1ccccc1)C(=O)N[C@H](C(=O)NCC=C)C(C)(C)C)Cc2ccc(Br)cc2)C(C)(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
 EQM  EQM  'methyl N-[(2S)-1-[2-[(4-bromophenyl)methyl]-2-[(4R)-5-[[(2S)-3,3-dimethyl-1-oxidanylidene-1-(prop-2-enylamino)butan-2-yl]amino]-4-oxidanyl-5-oxidanylidene-4-(phenylmethyl)pentyl]hydrazinyl]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate'  ligand  100  48  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_EQM
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
 EQM  BR    BR  BR    0  -0.052  -8.6531   0.3007  -0.9352
 EQM  C1    C   CT    0   0.112   2.7722   0.9243   0.0596
 EQM  N1    N   NH1   0  -0.624   5.0012   0.6695   0.9809
 EQM  O1    O   OH1   0  -0.656   2.6514  -0.4036   0.5215
 EQM  C2    C   C     0   0.555   4.1231   1.5393   0.4694
 EQM  N2    N   NT    0  -0.276  -2.1698   1.5642   0.6081
 EQM  O2    O   O     0  -0.495   4.3511   2.7280   0.2910
 EQM  C3    C   CH1   0  -0.169   6.3913   0.9640   1.2240
 EQM  N3    N   NH1   0  -0.515  -2.3579   0.2394   0.9486
 EQM  C4    C   CT    0  -0.088   6.7193   1.0909   2.7374
 EQM  N4    N   NH1   0  -0.656  -4.4172  -2.3860   0.0906
 EQM  O4    O   O     0  -0.518  -5.5553  -2.5675   2.0571
 EQM  C5    C   CH3   0  -0.649   6.3139  -0.1593   3.5184
 EQM  O5    O   O2    0  -0.478  -6.5848  -2.7888   0.0686
 EQM  C6    C   CH3   0  -0.659   8.2180   1.3423   2.9171
 EQM  C7    C   CH2   0  -0.464   1.6350   1.7986   0.6024
 EQM  C9    C   CH2   0  -0.261  -0.8414   2.0301   0.9807
 EQM  C11   C   CR6   0   0.105  -4.5789   1.9026   0.6829
 EQM  C12   C   C     0   0.589  -2.7460  -0.6771   0.0391
 EQM  C13   C   CH1   0  -0.178  -3.1361  -2.0265   0.6459
 EQM  C14   C   CT    0  -0.086  -2.0666  -3.1341   0.4630
 EQM  C15   C   CH3   0  -0.651  -1.8614  -3.5119  -1.0044
 EQM  C16   C   CH3   0  -0.668  -0.7393  -2.6483   1.0461
 EQM  C17   C   CH3   0  -0.644  -2.5319  -4.3706   1.2347
 EQM  C19   C   CH3   0  -0.415  -7.8144  -3.0616   0.7285
 EQM  C20   C   CR16  0  -0.294  -5.4317   1.1783   1.5055
 EQM  C21   C   CR16  0  -0.216  -6.6468   0.6957   1.0367
 EQM  C22   C   CR6   0  -0.116  -7.0025   0.9448  -0.2781
 EQM  C23   C   CR16  0  -0.223  -6.1688   1.6646  -1.1235
 EQM  C24   C   CR16  0  -0.258  -4.9597   2.1321  -0.6352
 EQM  C25   C   CH2   0  -0.528   2.7580   0.8679  -1.4802
 EQM  C26   C   CR6   0   0.128   3.9175   0.1062  -2.0605
 EQM  C27   C   CR16  0  -0.300   3.8669  -1.2799  -2.1933
 EQM  C28   C   CR16  0  -0.238   4.9528  -1.9867  -2.6900
 EQM  C29   C   CR16  0  -0.264   6.1102  -1.3168  -3.0640
 EQM  C30   C   CR16  0  -0.235   6.1686   0.0641  -2.9446
 EQM  C31   C   CR16  0  -0.296   5.0805   0.7679  -2.4480
 EQM  C33   C   C2    0  -0.514  11.2831   0.2244  -1.9080
 EQM  C34   C   C     0   0.591   7.2062  -0.1280   0.5305
 EQM  C35   C   CH3   0  -0.640   5.9547   2.2949   3.2927
 EQM  C36   C   C1    0  -0.210   9.9606   0.1245  -1.8750
 EQM  C37   C   CH2   0  -0.317   9.2033  -0.6009  -0.8094
 EQM  HN1   H   HNH1  0   0.397   4.7290  -0.3027   0.9826
 EQM  HO1   H   HOH1  0   0.454   2.3901  -0.3907   1.4492
 EQM  H3    H   HCH1  0   0.269   6.6155   1.9290   0.7611
 EQM  HN3   H   HNH1  0   0.388  -2.3734  -0.0005   1.9345
 EQM  HN4   H   HNH1  0   0.397  -4.5271  -2.3277  -0.9099
 EQM  H5    H   HCH3  0   0.233   6.8537  -1.0485   3.1933
 EQM  H5A   H   HCH3  0   0.228   6.5290  -0.0130   4.5786
 EQM  H5B   H   HCH3  0   0.223   5.2450  -0.3607   3.4293
 EQM  HN5   H   HNH1  0   0.400   8.5162   1.2775  -0.1190
 EQM  H6    H   HCH3  0   0.227   8.5538   2.2037   2.3345
 EQM  H6A   H   HCH3  0   0.237   8.4361   1.5544   3.9649
 EQM  H6B   H   HCH3  0   0.233   8.8231   0.4822   2.6263
 EQM  H7    H   HCH2  0   0.240   1.7012   1.8001   1.6982
 EQM  H7A   H   HCH2  0   0.250   1.7938   2.8317   0.2914
 EQM  H8    H   HCH2  0   0.236   0.0763   1.5138  -0.8780
 EQM  H8A   H   HCH2  0   0.242   0.1640   0.2532   0.3357
 EQM  H9    H   HCH2  0   0.241  -0.8116   3.1043   0.7831
 EQM  H9A   H   HCH2  0   0.206  -0.6625   1.9050   2.0608
 EQM  H10   H   HCH2  0   0.231  -3.2200   2.3652   2.2763
 EQM  H10A  H   HCH2  0   0.264  -3.0671   3.4095   0.8655
 EQM  H13   H   HCH1  0   0.269  -3.2803  -1.9023   1.7211
 EQM  H15   H   HCH3  0   0.234  -1.4722  -2.6835  -1.5953
 EQM  H15A  H   HCH3  0   0.229  -1.1414  -4.3297  -1.0736
 EQM  H15B  H   HCH3  0   0.225  -2.7854  -3.8586  -1.4708
 EQM  H16   H   HCH3  0   0.228  -0.8435  -2.3173   2.0818
 EQM  H16A  H   HCH3  0   0.240  -0.0032  -3.4532   1.0289
 EQM  H16B  H   HCH3  0   0.238  -0.3213  -1.8225   0.4694
 EQM  H17   H   HCH3  0   0.232  -3.4600  -4.7751   0.8281
 EQM  H17A  H   HCH3  0   0.232  -1.7769  -5.1565   1.1742
 EQM  H17B  H   HCH3  0   0.226  -2.6958  -4.1499   2.2914
 EQM  H19   H   HCH3  0   0.228  -8.1303  -2.2315   1.3599
 EQM  H19A  H   HCH3  0   0.246  -8.5490  -3.2049  -0.0587
 EQM  H19B  H   HCH3  0   0.235  -7.7560  -3.9680   1.3319
 EQM  H20   H   HCR6  0   0.260  -5.1515   0.9779   2.5325
 EQM  H21   H   HCR6  0   0.276  -7.2943   0.1342   1.6968
 EQM  H23   H   HCR6  0   0.276  -6.4485   1.8598  -2.1501
 EQM  H24   H   HCR6  0   0.257  -4.3057   2.6882  -1.2953
 EQM  H25   H   HCH2  0   0.269   1.8174   0.4109  -1.7940
 EQM  H25A  H   HCH2  0   0.259   2.7561   1.8923  -1.8555
 EQM  H27   H   HCR6  0   0.238   2.9674  -1.8113  -1.9083
 EQM  H28   H   HCR6  0   0.248   4.8942  -3.0635  -2.7870
 EQM  H29   H   HCR6  0   0.247   6.9579  -1.8657  -3.4543
 EQM  H30   H   HCR6  0   0.248   7.0599   0.5985  -3.2472
 EQM  H31   H   HCR6  0   0.243   5.1374   1.8465  -2.3595
 EQM  H33   H   H     0   0.247  11.7909   0.7401  -2.7121
 EQM  H33A  H   H     0   0.243  11.9069  -0.2108  -1.1361
 EQM  H35   H   HCH3  0   0.230   4.8754   2.1750   3.1958
 EQM  H35A  H   HCH3  0   0.229   6.1763   2.4165   4.3548
 EQM  H35B  H   HCH3  0   0.225   6.2396   3.2179   2.7843
 EQM  H36   H   H     0   0.257   9.3677   0.5769  -2.6646
 EQM  H37   H   HCH2  0   0.250   9.8950  -1.0587  -0.0953
 EQM  H37A  H   HCH2  0   0.258   8.6209  -1.4095  -1.2564
 EQM  C10   C   CH2   0  -0.358  -3.2420   2.3776   1.1763
 EQM  C18   C   C     0   0.764  -5.5191  -2.5725   0.8438
 EQM  O3    O   O     0  -0.461  -2.8154  -0.4674  -1.1565
 EQM  C8    C   CH2   0  -0.464   0.2458   1.3305   0.1848
 EQM  N5    N   NH1   0  -0.636   8.2842   0.2978  -0.1404
 EQM  O6    O   O     0  -0.488   6.8826  -1.3048   0.5980

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
 EQM  BR   C22   single    1.890  0.020  1.890
 EQM  C1   O1    single    1.411  0.020  1.411
 EQM  C1   C2    single    1.540  0.020  1.540
 EQM  C1   C7    single    1.534  0.020  1.534
 EQM  C1   C25   single    1.541  0.020  1.541
 EQM  N1   C2    single    1.338  0.020  1.338
 EQM  N1   C3    single    1.442  0.020  1.442
 EQM  C2   O2    double    1.223  0.020  1.223
 EQM  N2   N3    single    1.381  0.020  1.381
 EQM  N2   C9    single    1.456  0.020  1.456
 EQM  N2   C10   single    1.461  0.020  1.461
 EQM  C3   C4    single    1.554  0.020  1.554
 EQM  C3   C34   single    1.529  0.020  1.529
 EQM  N3   C12   single    1.348  0.020  1.348
 EQM  O3   C12   double    1.216  0.020  1.216
 EQM  C4   C5    single    1.529  0.020  1.529
 EQM  C4   C6    single    1.530  0.020  1.530
 EQM  C4   C35   single    1.531  0.020  1.531
 EQM  N4   C13   single    1.442  0.020  1.442
 EQM  N4   C18   single    1.348  0.020  1.348
 EQM  O4   C18   double    1.214  0.020  1.214
 EQM  N5   C34   single    1.339  0.020  1.339
 EQM  N5   C37   single    1.449  0.020  1.449
 EQM  O5   C18   single    1.336  0.020  1.336
 EQM  O5   C19   single    1.422  0.020  1.422
 EQM  O6   C34   double    1.222  0.020  1.222
 EQM  C7   C8    single    1.524  0.020  1.524
 EQM  C8   C9    single    1.518  0.020  1.518
 EQM  C10  C11   single    1.502  0.020  1.502
 EQM  C11  C20   aromatic  1.389  0.020  1.389
 EQM  C11  C24   aromatic  1.391  0.020  1.391
 EQM  C12  C13   single    1.530  0.020  1.530
 EQM  C13  C14   single    1.551  0.020  1.551
 EQM  C14  C15   single    1.529  0.020  1.529
 EQM  C14  C16   single    1.529  0.020  1.529
 EQM  C14  C17   single    1.530  0.020  1.530
 EQM  C20  C21   aromatic  1.389  0.020  1.389
 EQM  C21  C22   aromatic  1.385  0.020  1.385
 EQM  C22  C23   aromatic  1.388  0.020  1.388
 EQM  C23  C24   aromatic  1.385  0.020  1.385
 EQM  C25  C26   single    1.504  0.020  1.504
 EQM  C26  C27   aromatic  1.393  0.020  1.393
 EQM  C26  C31   aromatic  1.393  0.020  1.393
 EQM  C27  C28   aromatic  1.388  0.020  1.388
 EQM  C28  C29   aromatic  1.389  0.020  1.389
 EQM  C29  C30   aromatic  1.387  0.020  1.387
 EQM  C30  C31   aromatic  1.388  0.020  1.388
 EQM  C33  C36   double    1.327  0.020  1.327
 EQM  C36  C37   single    1.495  0.020  1.495
 EQM  N1   HN1   single    0.860  0.020  1.020
 EQM  O1   HO1   single    0.850  0.020  0.980
 EQM  C3   H3    single    0.970  0.020  1.090
 EQM  N3   HN3   single    0.860  0.020  1.020
 EQM  N4   HN4   single    0.860  0.020  1.020
 EQM  C5   H5    single    0.970  0.020  1.090
 EQM  C5   H5A   single    0.970  0.020  1.090
 EQM  C5   H5B   single    0.970  0.020  1.090
 EQM  N5   HN5   single    0.860  0.020  1.020
 EQM  C6   H6    single    0.970  0.020  1.090
 EQM  C6   H6A   single    0.970  0.020  1.090
 EQM  C6   H6B   single    0.970  0.020  1.090
 EQM  C7   H7    single    0.970  0.020  1.090
 EQM  C7   H7A   single    0.970  0.020  1.090
 EQM  C8   H8    single    0.970  0.020  1.090
 EQM  C8   H8A   single    0.970  0.020  1.090
 EQM  C9   H9    single    0.970  0.020  1.090
 EQM  C9   H9A   single    0.970  0.020  1.090
 EQM  C10  H10   single    0.970  0.020  1.090
 EQM  C10  H10A  single    0.970  0.020  1.090
 EQM  C13  H13   single    0.970  0.020  1.090
 EQM  C15  H15   single    0.970  0.020  1.090
 EQM  C15  H15A  single    0.970  0.020  1.090
 EQM  C15  H15B  single    0.970  0.020  1.090
 EQM  C16  H16   single    0.970  0.020  1.090
 EQM  C16  H16A  single    0.970  0.020  1.090
 EQM  C16  H16B  single    0.970  0.020  1.090
 EQM  C17  H17   single    0.970  0.020  1.090
 EQM  C17  H17A  single    0.970  0.020  1.090
 EQM  C17  H17B  single    0.970  0.020  1.090
 EQM  C19  H19   single    0.970  0.020  1.090
 EQM  C19  H19A  single    0.970  0.020  1.090
 EQM  C19  H19B  single    0.970  0.020  1.090
 EQM  C20  H20   single    0.930  0.020  1.080
 EQM  C21  H21   single    0.930  0.020  1.080
 EQM  C23  H23   single    0.930  0.020  1.080
 EQM  C24  H24   single    0.930  0.020  1.080
 EQM  C25  H25   single    0.970  0.020  1.090
 EQM  C25  H25A  single    0.970  0.020  1.090
 EQM  C27  H27   single    0.930  0.020  1.080
 EQM  C28  H28   single    0.930  0.020  1.080
 EQM  C29  H29   single    0.930  0.020  1.080
 EQM  C30  H30   single    0.930  0.020  1.080
 EQM  C31  H31   single    0.930  0.020  1.080
 EQM  C33  H33   single    0.930  0.020  1.080
 EQM  C33  H33A  single    0.930  0.020  1.080
 EQM  C35  H35   single    0.970  0.020  1.090
 EQM  C35  H35A  single    0.970  0.020  1.090
 EQM  C35  H35B  single    0.970  0.020  1.090
 EQM  C36  H36   single    0.930  0.020  1.080
 EQM  C37  H37   single    0.970  0.020  1.090
 EQM  C37  H37A  single    0.970  0.020  1.090

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
 EQM  C25   C1   C7    111.57  3.000
 EQM  C25   C1   C2    106.77  3.000
 EQM  C7    C1   C2    109.19  3.000
 EQM  C25   C1   O1    106.97  3.000
 EQM  C7    C1   O1    110.92  3.000
 EQM  C2    C1   O1    111.34  3.000
 EQM  HN1   N1   C3    117.16  3.000
 EQM  HN1   N1   C2    116.73  3.000
 EQM  C3    N1   C2    124.38  3.000
 EQM  HO1   O1   C1    109.01  3.000
 EQM  O2    C2   N1    124.41  3.000
 EQM  O2    C2   C1    120.85  3.000
 EQM  N1    C2   C1    114.71  3.000
 EQM  C10   N2   C9    113.08  3.000
 EQM  C10   N2   N3    109.77  3.000
 EQM  C9    N2   N3    111.60  3.000
 EQM  H3    C3   C34   109.21  3.000
 EQM  H3    C3   C4    107.27  3.000
 EQM  C34   C3   C4    112.81  3.000
 EQM  H3    C3   N1    107.86  3.000
 EQM  C34   C3   N1    106.95  3.000
 EQM  C4    C3   N1    112.61  3.000
 EQM  HN3   N3   C12   119.36  3.000
 EQM  HN3   N3   N2    117.94  3.000
 EQM  C12   N3   N2    121.67  3.000
 EQM  C35   C4   C6    108.51  3.000
 EQM  C35   C4   C5    108.99  3.000
 EQM  C6    C4   C5    109.52  3.000
 EQM  C35   C4   C3    108.19  3.000
 EQM  C6    C4   C3    109.55  3.000
 EQM  C5    C4   C3    112.01  3.000
 EQM  HN4   N4   C18   118.26  3.000
 EQM  HN4   N4   C13   117.68  3.000
 EQM  C18   N4   C13   123.08  3.000
 EQM  H5B   C5   H5A   107.28  3.000
 EQM  H5B   C5   H5    108.08  3.000
 EQM  H5A   C5   H5    107.54  3.000
 EQM  H5B   C5   C4    111.65  3.000
 EQM  H5A   C5   C4    109.53  3.000
 EQM  H5    C5   C4    112.55  3.000
 EQM  C19   O5   C18   116.86  3.000
 EQM  H6B   C6   H6A   107.36  3.000
 EQM  H6B   C6   H6    107.99  3.000
 EQM  H6A   C6   H6    107.29  3.000
 EQM  H6B   C6   C4    112.48  3.000
 EQM  H6A   C6   C4    109.91  3.000
 EQM  H6    C6   C4    111.59  3.000
 EQM  H7A   C7   H7    105.94  3.000
 EQM  H7A   C7   C8    110.21  3.000
 EQM  H7    C7   C8    109.20  3.000
 EQM  H7A   C7   C1    109.34  3.000
 EQM  H7    C7   C1    108.02  3.000
 EQM  C8    C7   C1    113.81  3.000
 EQM  H9A   C9   H9    106.52  3.000
 EQM  H9A   C9   C8    110.20  3.000
 EQM  H9    C9   C8    109.80  3.000
 EQM  H9A   C9   N2    111.26  3.000
 EQM  H9    C9   N2    107.04  3.000
 EQM  C8    C9   N2    111.82  3.000
 EQM  C24   C11  C20   118.64  3.000
 EQM  C24   C11  C10   120.18  3.000
 EQM  C20   C11  C10   121.12  3.000
 EQM  C13   C12  O3    121.84  3.000
 EQM  C13   C12  N3    113.91  3.000
 EQM  O3    C12  N3    124.23  3.000
 EQM  H13   C13  C14   106.77  3.000
 EQM  H13   C13  C12   108.90  3.000
 EQM  C14   C13  C12   114.04  3.000
 EQM  H13   C13  N4    106.87  3.000
 EQM  C14   C13  N4    112.91  3.000
 EQM  C12   C13  N4    107.08  3.000
 EQM  C17   C14  C16   109.17  3.000
 EQM  C17   C14  C15   108.97  3.000
 EQM  C16   C14  C15   109.15  3.000
 EQM  C17   C14  C13   107.94  3.000
 EQM  C16   C14  C13   109.08  3.000
 EQM  C15   C14  C13   112.48  3.000
 EQM  H15B  C15  H15A  107.06  3.000
 EQM  H15B  C15  H15   108.19  3.000
 EQM  H15A  C15  H15   107.43  3.000
 EQM  H15B  C15  C14   112.02  3.000
 EQM  H15A  C15  C14   109.54  3.000
 EQM  H15   C15  C14   112.36  3.000
 EQM  H16B  C16  H16A  106.96  3.000
 EQM  H16B  C16  H16   107.98  3.000
 EQM  H16A  C16  H16   107.63  3.000
 EQM  H16B  C16  C14   111.82  3.000
 EQM  H16A  C16  C14   110.20  3.000
 EQM  H16   C16  C14   112.03  3.000
 EQM  H17B  C17  H17A  107.64  3.000
 EQM  H17B  C17  H17   107.94  3.000
 EQM  H17A  C17  H17   107.51  3.000
 EQM  H17B  C17  C14   111.74  3.000
 EQM  H17A  C17  C14   110.09  3.000
 EQM  H17   C17  C14   111.74  3.000
 EQM  H19B  C19  H19A  109.12  3.000
 EQM  H19B  C19  H19   109.15  3.000
 EQM  H19A  C19  H19   108.93  3.000
 EQM  H19B  C19  O5    111.71  3.000
 EQM  H19A  C19  O5    105.89  3.000
 EQM  H19   C19  O5    111.92  3.000
 EQM  H20   C20  C21   118.81  3.000
 EQM  H20   C20  C11   119.95  3.000
 EQM  C21   C20  C11   121.23  3.000
 EQM  H21   C21  C22   121.27  3.000
 EQM  H21   C21  C20   119.87  3.000
 EQM  C22   C21  C20   118.86  3.000
 EQM  C23   C22  C21   121.14  3.000
 EQM  C23   C22  BR    119.31  3.000
 EQM  C21   C22  BR    119.55  3.000
 EQM  H23   C23  C24   119.95  3.000
 EQM  H23   C23  C22   121.07  3.000
 EQM  C24   C23  C22   118.98  3.000
 EQM  H24   C24  C23   119.06  3.000
 EQM  H24   C24  C11   119.80  3.000
 EQM  C23   C24  C11   121.15  3.000
 EQM  H25A  C25  H25   107.01  3.000
 EQM  H25A  C25  C26   110.14  3.000
 EQM  H25   C25  C26   109.96  3.000
 EQM  H25A  C25  C1    108.02  3.000
 EQM  H25   C25  C1    108.09  3.000
 EQM  C26   C25  C1    113.40  3.000
 EQM  C31   C26  C27   118.44  3.000
 EQM  C31   C26  C25   120.70  3.000
 EQM  C27   C26  C25   120.85  3.000
 EQM  H27   C27  C28   119.62  3.000
 EQM  H27   C27  C26   119.55  3.000
 EQM  C28   C27  C26   120.83  3.000
 EQM  H28   C28  C29   120.05  3.000
 EQM  H28   C28  C27   119.76  3.000
 EQM  C29   C28  C27   120.20  3.000
 EQM  H29   C29  C30   120.19  3.000
 EQM  H29   C29  C28   120.34  3.000
 EQM  C30   C29  C28   119.48  3.000
 EQM  H30   C30  C31   119.69  3.000
 EQM  H30   C30  C29   120.13  3.000
 EQM  C31   C30  C29   120.17  3.000
 EQM  H31   C31  C30   119.52  3.000
 EQM  H31   C31  C26   119.60  3.000
 EQM  C30   C31  C26   120.88  3.000
 EQM  H33A  C33  H33   116.78  3.000
 EQM  H33A  C33  C36   121.73  3.000
 EQM  H33   C33  C36   121.49  3.000
 EQM  O6    C34  N5    123.15  3.000
 EQM  O6    C34  C3    121.43  3.000
 EQM  N5    C34  C3    115.42  3.000
 EQM  H35B  C35  H35A  107.81  3.000
 EQM  H35B  C35  H35   108.05  3.000
 EQM  H35A  C35  H35   107.44  3.000
 EQM  H35B  C35  C4    111.45  3.000
 EQM  H35A  C35  C4    109.83  3.000
 EQM  H35   C35  C4    112.08  3.000
 EQM  H36   C36  C37   116.34  3.000
 EQM  H36   C36  C33   119.65  3.000
 EQM  C37   C36  C33   124.01  3.000
 EQM  H37A  C37  H37   107.12  3.000
 EQM  H37A  C37  C36   109.74  3.000
 EQM  H37   C37  C36   110.35  3.000
 EQM  H37A  C37  N5    108.05  3.000
 EQM  H37   C37  N5    111.04  3.000
 EQM  C36   C37  N5    110.45  3.000
 EQM  H10A  C10  H10   106.98  3.000
 EQM  H10A  C10  C11   110.36  3.000
 EQM  H10   C10  C11   110.04  3.000
 EQM  H10A  C10  N2    107.34  3.000
 EQM  H10   C10  N2    111.58  3.000
 EQM  C11   C10  N2    110.46  3.000
 EQM  O5    C18  O4    123.85  3.000
 EQM  O5    C18  N4    110.52  3.000
 EQM  O4    C18  N4    125.63  3.000
 EQM  H8A   C8   H8    106.79  3.000
 EQM  H8A   C8   C9    109.20  3.000
 EQM  H8    C8   C9    108.77  3.000
 EQM  H8A   C8   C7    109.50  3.000
 EQM  H8    C8   C7    110.89  3.000
 EQM  C9    C8   C7    111.56  3.000
 EQM  HN5   N5   C37   117.84  3.000
 EQM  HN5   N5   C34   118.96  3.000
 EQM  C37   N5   C34   123.00  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
 EQM  CONST_01  C22  C21  C20  C11     0.00   0.0  0
 EQM  CONST_02  C22  C23  C24  C11     0.00   0.0  0
 EQM  CONST_03  C23  C24  C11  C20     0.00   0.0  0
 EQM  CONST_04  C23  C22  C21  C20     0.00   0.0  0
 EQM  CONST_05  C24  C11  C20  C21     0.00   0.0  0
 EQM  CONST_06  C24  C23  C22  C21     0.00   0.0  0
 EQM  CONST_07  C29  C28  C27  C26     0.00   0.0  0
 EQM  CONST_08  C29  C30  C31  C26     0.00   0.0  0
 EQM  CONST_09  C30  C31  C26  C27     0.00   0.0  0
 EQM  CONST_10  C30  C29  C28  C27     0.00   0.0  0
 EQM  CONST_11  C31  C26  C27  C28     0.00   0.0  0
 EQM  CONST_12  C31  C30  C29  C28     0.00   0.0  0
 EQM  CONST_13  C20  C21  C22  BR    180.00   0.0  0
 EQM  CONST_14  C24  C23  C22  BR    180.00   0.0  0
 EQM  CONST_15  C21  C20  C11  C10   180.00   0.0  0
 EQM  CONST_16  C23  C24  C11  C10   180.00   0.0  0
 EQM  CONST_17  C28  C27  C26  C25   180.00   0.0  0
 EQM  CONST_18  C30  C31  C26  C25   180.00   0.0  0
 EQM  CONST_19  H21  C21  C20  C11   180.00   0.0  0
 EQM  CONST_20  H23  C23  C24  C11   180.00   0.0  0
 EQM  CONST_21  H24  C24  C11  C20   180.00   0.0  0
 EQM  CONST_22  H20  C20  C21  C22   180.00   0.0  0
 EQM  CONST_23  H28  C28  C27  C26   180.00   0.0  0
 EQM  CONST_24  H30  C30  C31  C26   180.00   0.0  0
 EQM  CONST_25  H31  C31  C26  C27   180.00   0.0  0
 EQM  CONST_26  H29  C29  C28  C27   180.00   0.0  0
 EQM  CONST_27  H27  C27  C28  C29   180.00   0.0  0
 EQM  CONST_28  C3   N1   C2   C1    180.00   0.0  0
 EQM  CONST_29  O3   C12  N3   N2      0.00   0.0  0
 EQM  CONST_30  C13  C12  N3   N2    180.00   0.0  0
 EQM  CONST_31  C3   N1   C2   O2      0.00   0.0  0
 EQM  CONST_32  C37  N5   C34  C3    180.00   0.0  0
 EQM  CONST_33  C37  N5   C34  O6      0.00   0.0  0
 EQM  CONST_34  HN1  N1   C2   C1      0.00   0.0  0
 EQM  CONST_35  HN5  N5   C34  C3      0.00   0.0  0
 EQM  CONST_36  HN3  N3   C12  O3    180.00   0.0  0
 EQM  Var_01    C27  C26  C25  C1     84.79  30.0  2
 EQM  Var_02    C20  C11  C10  N2    105.18  30.0  2
 EQM  Var_03    C11  C10  N2   N3    -58.41  30.0  3
 EQM  Var_04    C9   C8   C7   C1    167.55  30.0  3
 EQM  Var_05    C7   C8   C9   N2   -178.66  30.0  2
 EQM  Var_06    C8   C9   N2   N3     65.92  30.0  3
 EQM  Var_07    C13  N4   C18  O4     -6.05  30.0  1
 EQM  Var_08    C33  C36  C37  N5    121.14  30.0  2
 EQM  Var_09    C12  N3   N2   C9   -125.48  30.0  2
 EQM  Var_10    C36  C37  N5   C34   158.03  30.0  3
 EQM  Var_11    H33  C33  C36  C37   178.54   0.0  2
 EQM  Var_12    H5   C5   C4   C3     62.43  30.0  3
 EQM  Var_13    H6   C6   C4   C3     54.16  30.0  3
 EQM  Var_14    H35  C35  C4   C3     61.36  30.0  3
 EQM  Var_15    H15  C15  C14  C13    63.73  30.0  3
 EQM  Var_16    H16  C16  C14  C13    53.86  30.0  3
 EQM  Var_17    H17  C17  C14  C13    63.66  30.0  3
 EQM  Var_18    H19  C19  O5   C18    61.33  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
 EQM  chir_01  C1   C2  C7   C25  negativ
 EQM  chir_02  C3   N1  C4   C34  negativ
 EQM  chir_03  C13  N4  C12  C14  positiv

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
 EQM  plan-1  BR    0.020
 EQM  plan-1  C11   0.020
 EQM  plan-1  C20   0.020
 EQM  plan-1  C21   0.020
 EQM  plan-1  C22   0.020
 EQM  plan-1  C23   0.020
 EQM  plan-1  C24   0.020
 EQM  plan-1  H20   0.020
 EQM  plan-1  H21   0.020
 EQM  plan-1  H23   0.020
 EQM  plan-1  H24   0.020
 EQM  plan-1  C10   0.020
 EQM  plan-2  N4    0.020
 EQM  plan-2  O4    0.020
 EQM  plan-2  O5    0.020
 EQM  plan-2  C18   0.020
 EQM  plan-3  C33   0.020
 EQM  plan-3  C36   0.020
 EQM  plan-3  C37   0.020
 EQM  plan-3  H33   0.020
 EQM  plan-3  H33A  0.020
 EQM  plan-3  H36   0.020
 EQM  plan-4  C25   0.020
 EQM  plan-4  C26   0.020
 EQM  plan-4  C27   0.020
 EQM  plan-4  C28   0.020
 EQM  plan-4  C29   0.020
 EQM  plan-4  C30   0.020
 EQM  plan-4  C31   0.020
 EQM  plan-4  H27   0.020
 EQM  plan-4  H28   0.020
 EQM  plan-4  H29   0.020
 EQM  plan-4  H30   0.020
 EQM  plan-4  H31   0.020
 EQM  plan-5  C1    0.020
 EQM  plan-5  N1    0.020
 EQM  plan-5  C2    0.020
 EQM  plan-5  O2    0.020
 EQM  plan-5  C3    0.020
 EQM  plan-5  HN1   0.020
 EQM  plan-6  N2    0.020
 EQM  plan-6  N3    0.020
 EQM  plan-6  C12   0.020
 EQM  plan-6  C13   0.020
 EQM  plan-6  HN3   0.020
 EQM  plan-6  O3    0.020
 EQM  plan-7  C3    0.020
 EQM  plan-7  C34   0.020
 EQM  plan-7  C37   0.020
 EQM  plan-7  HN5   0.020
 EQM  plan-7  N5    0.020
 EQM  plan-7  O6    0.020

