# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 12 08:43:33 2022
#   Inital geometry file: a 213 line input string
#   Ligand name: ~{N}-[(2~{S})-1-[[(2~{S},3~{S},6~{S},7~{Z},12~{E})-4,9-bis(oxidanylidene)-6-[[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]methyl]-2-phenyl-1,10-dioxa-5-azacyclopentadeca-7,12-dien-3-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@H](NC(=O)c1cc(C)on1)C(=O)N[C@H]2[C@@H](OCC/C=C/COC(=O)\C=C/[C@H](C[C@@H]3CCNC3=O)NC2=O)c4ccccc4
#
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
 EGF  EGF  ~{N}-[(2~{S})-1-[[(2~{S},3~{S},6~{S},7~{Z},12~{E})-4,9-bis(oxidanylidene)-6-[[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]methyl]-2-phenyl-1,10-dioxa-5-azacyclopentadeca-7,12-dien-3-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide  ligand  87  46  .  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_EGF
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
 EGF  C1   C  CH3   0  -0.746   6.6308  10.8164   7.6997
 EGF  C10  C  CH1   0  -0.198   5.7190   6.9159  -4.8345
 EGF  C11  C  CH2   0  -0.426   4.3829   7.6531  -4.7333
 EGF  C12  C  CR15  0  -0.426   3.5823   7.2678  -3.5012
 EGF  C13  C  CH2   0  -0.468   3.1209   5.8126  -3.4306
 EGF  C14  C  CH2   0  -0.268   1.8345   5.8780  -2.6052
 EGF  C15  C  CR5   0   0.570   2.2858   8.0546  -3.3674
 EGF  C16  C  C1    0  -0.116   6.4678   7.3633  -6.0645
 EGF  C17  C  C1    0  -0.354   7.2379   6.6275  -6.8624
 EGF  C18  C  C     0   0.557   7.5043   5.1852  -6.6652
 EGF  C19  C  CH2   0  -0.255   9.2844   3.6249  -6.5329
 EGF  C2   C  CR5   0   0.430   6.2869  10.1219   6.4402
 EGF  C20  C  C1    0  -0.276   9.3920   3.5281  -5.0424
 EGF  C21  C  C1    0  -0.164  10.4746   3.9324  -4.3856
 EGF  C22  C  CH2   0  -0.518  10.6496   3.9315  -2.9034
 EGF  C23  C  CH2   0  -0.190  10.8782   5.3336  -2.3416
 EGF  C24  C  CH1   0   0.025   8.9004   6.0038  -1.2213
 EGF  C25  C  CR6   0   0.090   9.5441   6.5565   0.0296
 EGF  C26  C  CR16  0  -0.306   9.3921   5.9015   1.2454
 EGF  C27  C  CR16  0  -0.236   9.9435   6.4279   2.4071
 EGF  C28  C  CR16  0  -0.265  10.6626   7.6133   2.3583
 EGF  C29  C  CR16  0  -0.240  10.8229   8.2720   1.1446
 EGF  C3   C  CR15  0  -0.494   6.6433   8.9280   5.9066
 EGF  C30  C  CR16  0  -0.282  10.2645   7.7483  -0.0116
 EGF  C31  C  CH1   0  -0.253   3.8426   7.0217   0.8033
 EGF  C32  C  CH3   0  -0.650   2.8461   6.4597   1.8109
 EGF  C33  C  CH3   0  -0.683   3.3391   8.3352   0.2123
 EGF  C4   C  CR5   0   0.135   5.9548   8.9005   4.6732
 EGF  C5   C  C     0   0.545   5.9944   7.8128   3.6574
 EGF  C6   C  CH1   0  -0.213   5.2447   7.1314   1.4375
 EGF  C7   C  C     0   0.569   6.2920   7.5728   0.4093
 EGF  C8   C  CH1   0  -0.255   7.6026   6.7650  -1.5238
 EGF  C9   C  C     0   0.592   6.9309   6.2332  -2.7896
 EGF  N1   N  NH1   0  -0.644   5.2533   8.0275   2.5614
 EGF  N2   N  NH1   0  -0.638   6.6552   6.5986  -0.4483
 EGF  N3   N  NH1   0  -0.627   6.5378   7.1744  -3.6608
 EGF  N4   N  NR15  0  -0.631   1.3525   7.2122  -2.8925
 EGF  N5   N  N     0  -0.167   5.2531   9.9824   4.4958
 EGF  O1   O  O     0  -0.459   6.6639   6.8151   3.8648
 EGF  O3   O  O     0  -0.481   6.7246   5.0365  -2.9177
 EGF  O4   O  O     0  -0.484   2.1272   9.2357  -3.6267
 EGF  O5   O  O     0  -0.439   6.7034   4.3599  -6.3007
 EGF  O6   O  O2    0  -0.453   8.7765   4.9164  -6.9270
 EGF  O7   O  O2    0  -0.490   9.7152   6.1421  -2.3574
 EGF  O8   O  O     0  -0.321   5.4555  10.7441   5.5915
 EGF  H1   H  HCH3  0   0.272   5.7397  11.0315   8.2902
 EGF  H2   H  HCH3  0   0.271   7.2935  10.1923   8.2936
 EGF  H3   H  HCH3  0   0.272   7.1367  11.7623   7.5025
 EGF  H4   H  HCH1  0   0.296   5.5418   5.8444  -4.8695
 EGF  H5   H  HCH2  0   0.246   4.5663   8.7317  -4.7301
 EGF  H6   H  HCH2  0   0.254   3.8033   7.4348  -5.6352
 EGF  H7   H  HCR5  0   0.286   4.1695   7.5070  -2.6047
 EGF  H8   H  HCH2  0   0.246   2.8981   5.4456  -4.4359
 EGF  H9   H  HCH2  0   0.256   3.8594   5.1458  -2.9898
 EGF  H10  H  HCH2  0   0.253   1.1057   5.1240  -2.9010
 EGF  H11  H  HCH2  0   0.240   2.0335   5.7514  -1.5362
 EGF  H12  H  H     0   0.270   6.4124   8.4276  -6.2764
 EGF  H14  H  H     0   0.283   7.7862   7.1155  -7.6600
 EGF  H16  H  HCH2  0   0.250   8.6633   2.8316  -6.9508
 EGF  H17  H  HCH2  0   0.260  10.2666   3.5716  -6.9990
 EGF  H18  H  H     0   0.249   8.5338   3.1534  -4.4951
 EGF  H19  H  H     0   0.247  11.3214   4.3111  -4.9557
 EGF  H20  H  HCH2  0   0.251   9.8028   3.4487  -2.4085
 EGF  H21  H  HCH2  0   0.249  11.5363   3.3413  -2.6510
 EGF  H22  H  HCH2  0   0.229  11.2845   5.2579  -1.3275
 EGF  H23  H  HCH2  0   0.238  11.6285   5.8521  -2.9432
 EGF  H24  H  HCH1  0   0.239   8.6407   4.9494  -1.0459
 EGF  H25  H  HCR6  0   0.250   8.8412   4.9690   1.2850
 EGF  H26  H  HCR6  0   0.252   9.8161   5.9077   3.3475
 EGF  H27  H  HCR6  0   0.254  11.0981   8.0231   3.2605
 EGF  H28  H  HCR6  0   0.253  11.3835   9.1970   1.1000
 EGF  H29  H  HCR5  0   0.285   7.2979   8.1838   6.3257
 EGF  H30  H  HCR6  0   0.249  10.3948   8.2700  -0.9519
 EGF  H31  H  HCH1  0   0.251   3.9358   6.2984  -0.0131
 EGF  H32  H  HCH3  0   0.232   3.1893   5.5122   2.2293
 EGF  H33  H  HCH3  0   0.225   2.6798   7.1517   2.6374
 EGF  H34  H  HCH3  0   0.236   1.8838   6.2823   1.3292
 EGF  H35  H  HCH3  0   0.244   2.3669   8.1790  -0.2560
 EGF  H36  H  HCH3  0   0.231   3.1999   9.1040   0.9757
 EGF  H37  H  HCH3  0   0.240   4.0057   8.7381  -0.5506
 EGF  H38  H  HCH1  0   0.291   5.5164   6.1384   1.8050
 EGF  H39  H  HCH1  0   0.295   7.8254   7.8296  -1.6143
 EGF  H40  H  HNH1  0   0.413   4.7945   8.9221   2.4708
 EGF  H41  H  HNH1  0   0.409   6.2930   5.6672  -0.3033
 EGF  H42  H  HNH1  0   0.407   6.7413   8.1400  -3.4469
 EGF  H43  H  HNR5  0   0.394   0.4390   7.5325  -2.6099
 EGF  O2   O  O     0  -0.463   6.7222   8.7102   0.3703

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
 EGF  O6   C18  single    1.326  0.020  1.326
 EGF  O6   C19  single    1.443  0.020  1.443
 EGF  C18  O5   double    1.206  0.020  1.206
 EGF  C18  C17  single    1.480  0.020  1.480
 EGF  C19  C20  single    1.497  0.020  1.497
 EGF  C17  C16  double    1.331  0.020  1.331
 EGF  C16  C10  single    1.508  0.020  1.508
 EGF  C20  C21  double    1.329  0.020  1.329
 EGF  C11  C10  single    1.529  0.020  1.529
 EGF  C11  C12  single    1.519  0.020  1.519
 EGF  C10  N3   single    1.454  0.020  1.454
 EGF  C21  C22  single    1.493  0.020  1.493
 EGF  O4   C15  double    1.220  0.020  1.220
 EGF  C13  C12  single    1.528  0.020  1.528
 EGF  C13  C14  single    1.530  0.020  1.530
 EGF  C15  C12  single    1.522  0.020  1.522
 EGF  C15  N4   single    1.344  0.020  1.344
 EGF  N3   C9   single    1.341  0.020  1.341
 EGF  N4   C14  single    1.447  0.020  1.447
 EGF  C22  C23  single    1.528  0.020  1.528
 EGF  O3   C9   double    1.221  0.020  1.221
 EGF  C23  O7   single    1.417  0.020  1.417
 EGF  O7   C24  single    1.405  0.020  1.405
 EGF  C9   C8   single    1.529  0.020  1.529
 EGF  C8   C24  single    1.535  0.020  1.535
 EGF  C8   N2   single    1.443  0.020  1.443
 EGF  C24  C25  single    1.511  0.020  1.511
 EGF  C30  C25  aromatic  1.393  0.020  1.393
 EGF  C30  C29  aromatic  1.387  0.020  1.387
 EGF  C25  C26  aromatic  1.389  0.020  1.389
 EGF  O2   C7   double    1.217  0.020  1.217
 EGF  C29  C28  aromatic  1.390  0.020  1.390
 EGF  N2   C7   single    1.348  0.020  1.348
 EGF  C33  C31  single    1.526  0.020  1.526
 EGF  C7   C6   single    1.533  0.020  1.533
 EGF  C26  C27  aromatic  1.389  0.020  1.389
 EGF  C28  C27  aromatic  1.387  0.020  1.387
 EGF  C31  C6   single    1.543  0.020  1.543
 EGF  C31  C32  single    1.525  0.020  1.525
 EGF  C6   N1   single    1.437  0.020  1.437
 EGF  N1   C5   single    1.340  0.020  1.340
 EGF  C5   O1   double    1.219  0.020  1.219
 EGF  C5   C4   single    1.489  0.020  1.489
 EGF  N5   C4   aromatic  1.302  0.020  1.302
 EGF  N5   O8   aromatic  1.350  0.020  1.350
 EGF  C4   C3   aromatic  1.413  0.020  1.413
 EGF  O8   C2   aromatic  1.341  0.020  1.341
 EGF  C3   C2   aromatic  1.355  0.020  1.355
 EGF  C2   C1   single    1.479  0.020  1.479
 EGF  C1   H1   single    0.970  0.020  1.090
 EGF  C1   H2   single    0.970  0.020  1.090
 EGF  C1   H3   single    0.970  0.020  1.090
 EGF  C10  H4   single    0.970  0.020  1.090
 EGF  C11  H5   single    0.970  0.020  1.090
 EGF  C11  H6   single    0.970  0.020  1.090
 EGF  C12  H7   single    0.970  0.020  1.090
 EGF  C13  H8   single    0.970  0.020  1.090
 EGF  C13  H9   single    0.970  0.020  1.090
 EGF  C14  H10  single    0.970  0.020  1.090
 EGF  C14  H11  single    0.970  0.020  1.090
 EGF  C16  H12  single    0.930  0.020  1.080
 EGF  C17  H14  single    0.930  0.020  1.080
 EGF  C19  H16  single    0.970  0.020  1.090
 EGF  C19  H17  single    0.970  0.020  1.090
 EGF  C20  H18  single    0.930  0.020  1.080
 EGF  C21  H19  single    0.930  0.020  1.080
 EGF  C22  H20  single    0.970  0.020  1.090
 EGF  C22  H21  single    0.970  0.020  1.090
 EGF  C23  H22  single    0.970  0.020  1.090
 EGF  C23  H23  single    0.970  0.020  1.090
 EGF  C24  H24  single    0.970  0.020  1.090
 EGF  C26  H25  single    0.930  0.020  1.080
 EGF  C27  H26  single    0.930  0.020  1.080
 EGF  C28  H27  single    0.930  0.020  1.080
 EGF  C29  H28  single    0.930  0.020  1.080
 EGF  C3   H29  single    0.930  0.020  1.080
 EGF  C30  H30  single    0.930  0.020  1.080
 EGF  C31  H31  single    0.970  0.020  1.090
 EGF  C32  H32  single    0.970  0.020  1.090
 EGF  C32  H33  single    0.970  0.020  1.090
 EGF  C32  H34  single    0.970  0.020  1.090
 EGF  C33  H35  single    0.970  0.020  1.090
 EGF  C33  H36  single    0.970  0.020  1.090
 EGF  C33  H37  single    0.970  0.020  1.090
 EGF  C6   H38  single    0.970  0.020  1.090
 EGF  C8   H39  single    0.970  0.020  1.090
 EGF  N1   H40  single    0.860  0.020  1.020
 EGF  N2   H41  single    0.860  0.020  1.020
 EGF  N3   H42  single    0.860  0.020  1.020
 EGF  N4   H43  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
 EGF  H3   C1   H2   108.30  3.000
 EGF  H3   C1   H1   107.81  3.000
 EGF  H2   C1   H1   108.40  3.000
 EGF  H3   C1   C2   111.17  3.000
 EGF  H2   C1   C2   109.72  3.000
 EGF  H1   C1   C2   111.33  3.000
 EGF  H4   C10  N3   107.05  3.000
 EGF  H4   C10  C16  110.32  3.000
 EGF  N3   C10  C16  109.02  3.000
 EGF  H4   C10  C11  109.58  3.000
 EGF  N3   C10  C11  110.66  3.000
 EGF  C16  C10  C11  110.17  3.000
 EGF  H6   C11  H5   106.73  3.000
 EGF  H6   C11  C12  109.80  3.000
 EGF  H5   C11  C12  109.64  3.000
 EGF  H6   C11  C10  108.18  3.000
 EGF  H5   C11  C10  109.21  3.000
 EGF  C12  C11  C10  113.07  3.000
 EGF  H7   C12  C15  105.73  3.000
 EGF  H7   C12  C13  109.33  3.000
 EGF  C15  C12  C13  103.35  3.000
 EGF  H7   C12  C11  108.97  3.000
 EGF  C15  C12  C11  112.90  3.000
 EGF  C13  C12  C11  115.99  3.000
 EGF  H9   C13  H8   107.77  3.000
 EGF  H9   C13  C14  112.23  3.000
 EGF  H8   C13  C14  109.82  3.000
 EGF  H9   C13  C12  113.41  3.000
 EGF  H8   C13  C12  109.80  3.000
 EGF  C14  C13  C12  103.78  3.000
 EGF  H11  C14  H10  107.86  3.000
 EGF  H11  C14  N4   111.16  3.000
 EGF  H10  C14  N4   111.18  3.000
 EGF  H11  C14  C13  111.66  3.000
 EGF  H10  C14  C13  112.73  3.000
 EGF  N4   C14  C13  102.26  3.000
 EGF  O4   C15  N4   126.29  3.000
 EGF  N4   C15  C12  107.37  3.000
 EGF  O4   C15  C12  126.34  3.000
 EGF  H12  C16  C17  117.01  3.000
 EGF  H12  C16  C10  115.11  3.000
 EGF  C17  C16  C10  127.76  3.000
 EGF  H14  C17  C18  116.47  3.000
 EGF  H14  C17  C16  119.01  3.000
 EGF  C18  C17  C16  124.27  3.000
 EGF  O6   C18  O5   123.90  3.000
 EGF  O5   C18  C17  125.98  3.000
 EGF  O6   C18  C17  110.11  3.000
 EGF  H17  C19  H16  108.31  3.000
 EGF  H17  C19  O6   104.16  3.000
 EGF  H16  C19  O6   110.24  3.000
 EGF  H17  C19  C20  110.99  3.000
 EGF  H16  C19  C20  112.04  3.000
 EGF  O6   C19  C20  110.80  3.000
 EGF  O8   C2   C3   108.82  3.000
 EGF  C3   C2   C1   133.46  3.000
 EGF  O8   C2   C1   117.72  3.000
 EGF  H18  C20  C21  120.01  3.000
 EGF  H18  C20  C19  117.89  3.000
 EGF  C21  C20  C19  122.05  3.000
 EGF  H19  C21  C22  115.40  3.000
 EGF  H19  C21  C20  118.72  3.000
 EGF  C22  C21  C20  125.87  3.000
 EGF  H21  C22  H20  106.56  3.000
 EGF  H21  C22  C23  106.79  3.000
 EGF  H20  C22  C23  110.78  3.000
 EGF  H21  C22  C21  108.92  3.000
 EGF  H20  C22  C21  111.04  3.000
 EGF  C23  C22  C21  112.47  3.000
 EGF  H23  C23  H22  106.74  3.000
 EGF  H23  C23  O7   106.67  3.000
 EGF  H22  C23  O7   110.76  3.000
 EGF  H23  C23  C22  109.62  3.000
 EGF  H22  C23  C22  109.43  3.000
 EGF  O7   C23  C22  113.38  3.000
 EGF  H24  C24  O7   111.11  3.000
 EGF  H24  C24  C8   107.89  3.000
 EGF  O7   C24  C8   106.39  3.000
 EGF  H24  C24  C25  108.61  3.000
 EGF  C8   C24  C25  109.99  3.000
 EGF  O7   C24  C25  112.72  3.000
 EGF  C30  C25  C26  119.06  3.000
 EGF  C26  C25  C24  120.35  3.000
 EGF  C30  C25  C24  120.57  3.000
 EGF  H25  C26  C27  119.81  3.000
 EGF  H25  C26  C25  119.55  3.000
 EGF  C27  C26  C25  120.63  3.000
 EGF  H26  C27  C28  120.15  3.000
 EGF  H26  C27  C26  119.84  3.000
 EGF  C28  C27  C26  120.00  3.000
 EGF  H27  C28  C29  120.13  3.000
 EGF  H27  C28  C27  120.18  3.000
 EGF  C29  C28  C27  119.69  3.000
 EGF  H28  C29  C30  119.79  3.000
 EGF  H28  C29  C28  120.04  3.000
 EGF  C30  C29  C28  120.17  3.000
 EGF  H29  C3   C4   128.54  3.000
 EGF  H29  C3   C2   128.01  3.000
 EGF  C4   C3   C2   103.45  3.000
 EGF  H30  C30  C29  119.57  3.000
 EGF  H30  C30  C25  119.99  3.000
 EGF  C29  C30  C25  120.44  3.000
 EGF  H31  C31  C6   106.04  3.000
 EGF  H31  C31  C33  107.94  3.000
 EGF  C6   C31  C33  113.45  3.000
 EGF  H31  C31  C32  107.76  3.000
 EGF  C6   C31  C32  110.40  3.000
 EGF  C33  C31  C32  110.95  3.000
 EGF  H34  C32  H33  107.66  3.000
 EGF  H34  C32  H32  107.80  3.000
 EGF  H33  C32  H32  107.96  3.000
 EGF  H34  C32  C31  110.17  3.000
 EGF  H33  C32  C31  111.50  3.000
 EGF  H32  C32  C31  111.59  3.000
 EGF  H37  C33  H36  107.87  3.000
 EGF  H37  C33  H35  107.32  3.000
 EGF  H36  C33  H35  106.70  3.000
 EGF  H37  C33  C31  112.79  3.000
 EGF  H36  C33  C31  112.16  3.000
 EGF  H35  C33  C31  109.71  3.000
 EGF  N5   C4   C5   121.90  3.000
 EGF  N5   C4   C3   111.44  3.000
 EGF  C5   C4   C3   126.65  3.000
 EGF  O1   C5   N1   125.02  3.000
 EGF  O1   C5   C4   119.75  3.000
 EGF  N1   C5   C4   115.23  3.000
 EGF  H38  C6   N1   107.58  3.000
 EGF  H38  C6   C7   108.50  3.000
 EGF  N1   C6   C7   109.93  3.000
 EGF  H38  C6   C31  107.43  3.000
 EGF  N1   C6   C31  111.79  3.000
 EGF  C7   C6   C31  111.45  3.000
 EGF  O2   C7   N2   124.05  3.000
 EGF  N2   C7   C6   113.76  3.000
 EGF  O2   C7   C6   122.17  3.000
 EGF  H39  C8   N2   107.96  3.000
 EGF  H39  C8   C9   111.13  3.000
 EGF  N2   C8   C9   106.77  3.000
 EGF  H39  C8   C24  109.12  3.000
 EGF  N2   C8   C24  110.56  3.000
 EGF  C9   C8   C24  111.24  3.000
 EGF  O3   C9   N3   124.75  3.000
 EGF  O3   C9   C8   120.14  3.000
 EGF  N3   C9   C8   114.99  3.000
 EGF  H40  N1   C6   118.66  3.000
 EGF  H40  N1   C5   117.82  3.000
 EGF  C6   N1   C5   122.87  3.000
 EGF  H41  N2   C8   116.67  3.000
 EGF  H41  N2   C7   118.60  3.000
 EGF  C8   N2   C7   124.60  3.000
 EGF  H42  N3   C9   118.32  3.000
 EGF  H42  N3   C10  117.03  3.000
 EGF  C9   N3   C10  124.36  3.000
 EGF  H43  N4   C15  121.94  3.000
 EGF  H43  N4   C14  122.60  3.000
 EGF  C15  N4   C14  114.62  3.000
 EGF  O8   N5   C4   106.11  3.000
 EGF  C19  O6   C18  117.72  3.000
 EGF  C24  O7   C23  114.26  3.000
 EGF  N5   O8   C2   110.18  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
 EGF  CONST_01  C4   N5   O8   C2      0.00   0.0  0
 EGF  CONST_02  N5   C4   C3   C2      0.00   0.0  0
 EGF  CONST_03  C28  C29  C30  C25     0.00   0.0  0
 EGF  CONST_04  C28  C27  C26  C25     0.00   0.0  0
 EGF  CONST_05  C29  C30  C25  C26     0.00   0.0  0
 EGF  CONST_06  C29  C28  C27  C26     0.00   0.0  0
 EGF  CONST_07  C30  C25  C26  C27     0.00   0.0  0
 EGF  CONST_08  C30  C29  C28  C27     0.00   0.0  0
 EGF  CONST_09  O8   N5   C4   C3      0.00   0.0  0
 EGF  CONST_10  N5   O8   C2   C3      0.00   0.0  0
 EGF  CONST_11  O8   C2   C3   C4      0.00   0.0  0
 EGF  CONST_12  C29  C30  C25  C24   180.00   0.0  0
 EGF  CONST_13  C27  C26  C25  C24   180.00   0.0  0
 EGF  CONST_14  C8   C9   N3   C10   180.00   0.0  0
 EGF  CONST_15  C14  N4   C15  C12     0.00   0.0  0
 EGF  CONST_16  N5   O8   C2   C1    180.00   0.0  0
 EGF  CONST_17  C4   C3   C2   C1    180.00   0.0  0
 EGF  CONST_18  C5   C4   C3   C2    180.00   0.0  0
 EGF  CONST_19  O8   N5   C4   C5    180.00   0.0  0
 EGF  CONST_20  O3   C9   N3   C10     0.00   0.0  0
 EGF  CONST_21  O4   C15  N4   C14   180.00   0.0  0
 EGF  CONST_22  H30  C30  C25  C24     0.00   0.0  0
 EGF  CONST_23  H25  C26  C25  C24     0.00   0.0  0
 EGF  CONST_24  H28  C29  C30  C25   180.00   0.0  0
 EGF  CONST_25  H26  C27  C26  C25   180.00   0.0  0
 EGF  CONST_26  H27  C28  C27  C26   180.00   0.0  0
 EGF  CONST_27  H29  C3   C4   N5    180.00   0.0  0
 EGF  CONST_28  H42  N3   C9   C8      0.00   0.0  0
 EGF  CONST_29  H43  N4   C15  C12   180.00   0.0  0
 EGF  CONST_30  C6   N1   C5   C4    180.00   0.0  0
 EGF  CONST_31  C8   N2   C7   C6    180.00   0.0  0
 EGF  CONST_32  O2   C7   N2   C8      0.00   0.0  0
 EGF  CONST_33  H40  N1   C5   C4      0.00   0.0  0
 EGF  CONST_34  O1   C5   N1   C6      0.00   0.0  0
 EGF  CONST_35  H41  N2   C7   C6      0.00   0.0  0
 EGF  Var_01    C18  C17  C16  C10    -0.25   0.0  0
 EGF  Var_02    C22  C21  C20  C19   177.14   0.0  0
 EGF  Var_03    N4   C14  C13  C12    28.14  30.0  1
 EGF  Var_04    C15  N4   C14  C13   -19.71  30.0  1
 EGF  Var_05    O6   C18  C17  C16  -139.70  30.0  1
 EGF  Var_06    C20  C19  O6   C18   -70.25  30.0  1
 EGF  Var_07    C23  C22  C21  C20  -118.63  30.0  1
 EGF  Var_08    O6   C19  C20  C21   -87.18  30.0  1
 EGF  Var_09    O7   C23  C22  C21    72.19  30.0  1
 EGF  Var_10    H12  C16  C17  C18   175.56   0.0  0
 EGF  Var_11    H18  C20  C21  C22    -0.16   0.0  0
 EGF  Var_12    N1   C5   C4   C3   -179.74  30.0  2
 EGF  Var_13    H1   C1   C2   C3   -121.33  30.0  2
 EGF  Var_14    H35  C33  C31  C32   -57.50  30.0  3
 EGF  Var_15    H32  C32  C31  C33   179.16  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
 EGF  chir_01  C10  C16  C11  N3   positiv
 EGF  chir_02  C12  C11  C13  C15  positiv
 EGF  chir_03  C24  O7   C8   C25  positiv
 EGF  chir_04  C6   N1   C7   C31  positiv
 EGF  chir_05  C8   N2   C24  C9   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
 EGF  plan-1  C17  0.020
 EGF  plan-1  C18  0.020
 EGF  plan-1  O5   0.020
 EGF  plan-1  O6   0.020
 EGF  plan-2  C10  0.020
 EGF  plan-2  C16  0.020
 EGF  plan-2  C17  0.020
 EGF  plan-2  C18  0.020
 EGF  plan-2  H12  0.020
 EGF  plan-2  H14  0.020
 EGF  plan-3  C19  0.020
 EGF  plan-3  C20  0.020
 EGF  plan-3  C21  0.020
 EGF  plan-3  C22  0.020
 EGF  plan-3  H18  0.020
 EGF  plan-3  H19  0.020
 EGF  plan-4  C1   0.020
 EGF  plan-4  C2   0.020
 EGF  plan-4  C3   0.020
 EGF  plan-4  C4   0.020
 EGF  plan-4  C5   0.020
 EGF  plan-4  N5   0.020
 EGF  plan-4  O8   0.020
 EGF  plan-4  H29  0.020
 EGF  plan-5  C24  0.020
 EGF  plan-5  C25  0.020
 EGF  plan-5  C26  0.020
 EGF  plan-5  C27  0.020
 EGF  plan-5  C28  0.020
 EGF  plan-5  C29  0.020
 EGF  plan-5  C30  0.020
 EGF  plan-5  H25  0.020
 EGF  plan-5  H26  0.020
 EGF  plan-5  H27  0.020
 EGF  plan-5  H28  0.020
 EGF  plan-5  H30  0.020
 EGF  plan-6  C6   0.020
 EGF  plan-6  C7   0.020
 EGF  plan-6  C8   0.020
 EGF  plan-6  N2   0.020
 EGF  plan-6  H41  0.020
 EGF  plan-6  O2   0.020
 EGF  plan-7  C10  0.020
 EGF  plan-7  C8   0.020
 EGF  plan-7  C9   0.020
 EGF  plan-7  N3   0.020
 EGF  plan-7  O3   0.020
 EGF  plan-7  H42  0.020
 EGF  plan-8  C4   0.020
 EGF  plan-8  C5   0.020
 EGF  plan-8  C6   0.020
 EGF  plan-8  N1   0.020
 EGF  plan-8  O1   0.020
 EGF  plan-8  H40  0.020
 EGF  plan-9  C12  0.020
 EGF  plan-9  C14  0.020
 EGF  plan-9  C15  0.020
 EGF  plan-9  N4   0.020
 EGF  plan-9  O4   0.020
 EGF  plan-9  H43  0.020

