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|
global_
_lib_name ?
_lib_version ?
_lib_update ?
# ------------------------------------------------
#
# --- LIST OF MONOMERS ---
#
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
A7T A7T '(1R,5S)-N-cyclopropyl-7-{4-[2-(2,6-d' non-polymer 82 43 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_A7T
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
A7T CL1 CL CL 0.000 0.000 0.000 0.000
A7T C2 C CR6 0.000 -0.076 0.498 -1.661
A7T C4 C CR16 0.000 1.070 0.509 -2.434
A7T H4 H H 0.000 2.015 0.201 -2.004
A7T C7 C CR6 0.000 1.010 0.912 -3.755
A7T C11 C CH3 0.000 2.262 0.927 -4.594
A7T H11B H H 0.000 2.925 0.174 -4.254
A7T H11A H H 0.000 2.011 0.746 -5.607
A7T H11 H H 0.000 2.732 1.873 -4.511
A7T C10 C CR16 0.000 -0.196 1.299 -4.309
A7T H10 H H 0.000 -0.239 1.613 -5.344
A7T C6 C CR6 0.000 -1.346 1.286 -3.543
A7T CL9 CL CL 0.000 -2.860 1.774 -4.239
A7T C3 C CR6 0.000 -1.289 0.883 -2.216
A7T O5 O O2 0.000 -2.419 0.868 -1.459
A7T C8 C CH2 0.000 -3.181 -0.341 -1.455
A7T H8 H H 0.000 -2.564 -1.159 -1.078
A7T H8A H H 0.000 -3.505 -0.570 -2.472
A7T C12 C CH2 0.000 -4.406 -0.167 -0.555
A7T H12 H H 0.000 -4.084 0.148 0.440
A7T H12A H H 0.000 -4.939 -1.117 -0.479
A7T O13 O O2 0.000 -5.272 0.823 -1.114
A7T C14 C CR6 0.000 -6.413 1.099 -0.432
A7T C15 C CR16 0.000 -7.298 2.053 -0.922
A7T H15 H H 0.000 -7.075 2.574 -1.845
A7T C17 C CR16 0.000 -8.457 2.336 -0.237
A7T H17 H H 0.000 -9.146 3.078 -0.620
A7T C16 C CR16 0.000 -6.690 0.432 0.755
A7T H16 H H 0.000 -5.995 -0.307 1.135
A7T C18 C CR16 0.000 -7.847 0.707 1.449
A7T H18 H H 0.000 -8.062 0.186 2.373
A7T C19 C CR6 0.000 -8.744 1.662 0.957
A7T C20 C C 0.000 -9.980 1.962 1.694
A7T C22 C CH2 0.000 -10.153 3.334 2.279
A7T H22 H H 0.000 -10.319 4.044 1.466
A7T H22A H H 0.000 -9.241 3.604 2.815
A7T C25 C CH1 0.000 -11.336 3.371 3.237
A7T H25 H H 0.000 -11.635 4.421 3.362
A7T N28 N NH1 0.000 -12.474 2.647 2.661
A7T HN28 H H 0.000 -13.337 3.075 2.359
A7T C30 C CH2 0.000 -10.970 2.824 4.607
A7T H30 H H 0.000 -11.781 3.051 5.302
A7T H30A H H 0.000 -10.054 3.313 4.946
A7T N33 N NH1 0.000 -10.761 1.372 4.555
A7T HN33 H H 0.000 -9.916 0.904 4.848
A7T C29 C CH2 0.000 -11.949 0.691 4.016
A7T H29 H H 0.000 -12.824 0.915 4.631
A7T H29A H H 0.000 -11.789 -0.389 3.994
A7T C24 C CH1 0.000 -12.180 1.206 2.585
A7T H24 H H 0.000 -13.012 0.667 2.110
A7T C21 C C 0.000 -10.904 1.000 1.810
A7T C23 C C 0.000 -10.666 -0.293 1.170
A7T O26 O O 0.000 -9.639 -0.483 0.544
A7T N27 N N 0.000 -11.580 -1.278 1.278
A7T C31 C CH1 0.000 -12.874 -1.010 1.911
A7T H31 H H 0.000 -12.849 -0.528 2.898
A7T C34 C CH2 0.000 -14.045 -0.640 0.997
A7T H34 H H 0.000 -14.058 -0.764 -0.088
A7T H34A H H 0.000 -14.945 -0.109 1.313
A7T C35 C CH2 0.000 -14.001 -2.015 1.668
A7T H35A H H 0.000 -13.591 -2.921 1.217
A7T H35 H H 0.000 -14.477 -2.266 2.618
A7T C32 C CH2 0.000 -11.281 -2.616 0.762
A7T H32 H H 0.000 -10.567 -2.537 -0.061
A7T H32A H H 0.000 -12.201 -3.080 0.401
A7T C36 C CR6 0.000 -10.690 -3.458 1.863
A7T C37 C CR6 0.000 -10.443 -4.802 1.650
A7T C40 C CH3 0.000 -10.764 -5.423 0.316
A7T H40B H H 0.000 -11.108 -6.415 0.462
A7T H40A H H 0.000 -11.518 -4.856 -0.166
A7T H40 H H 0.000 -9.893 -5.437 -0.286
A7T C39 C CR6 0.000 -9.896 -5.573 2.659
A7T C43 C CH3 0.000 -9.621 -7.035 2.423
A7T H43B H H 0.000 -9.397 -7.192 1.400
A7T H43A H H 0.000 -8.797 -7.339 3.015
A7T H43 H H 0.000 -10.475 -7.602 2.689
A7T C42 C CR16 0.000 -9.607 -5.004 3.884
A7T H42 H H 0.000 -9.184 -5.609 4.676
A7T C41 C CR16 0.000 -9.859 -3.661 4.100
A7T H41 H H 0.000 -9.632 -3.215 5.060
A7T C38 C CR16 0.000 -10.401 -2.889 3.090
A7T H38 H H 0.000 -10.599 -1.838 3.259
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
A7T CL1 n/a C2 START
A7T C2 CL1 C3 .
A7T C4 C2 C7 .
A7T H4 C4 . .
A7T C7 C4 C10 .
A7T C11 C7 H11 .
A7T H11B C11 . .
A7T H11A C11 . .
A7T H11 C11 . .
A7T C10 C7 C6 .
A7T H10 C10 . .
A7T C6 C10 CL9 .
A7T CL9 C6 . .
A7T C3 C2 O5 .
A7T O5 C3 C8 .
A7T C8 O5 C12 .
A7T H8 C8 . .
A7T H8A C8 . .
A7T C12 C8 O13 .
A7T H12 C12 . .
A7T H12A C12 . .
A7T O13 C12 C14 .
A7T C14 O13 C16 .
A7T C15 C14 C17 .
A7T H15 C15 . .
A7T C17 C15 H17 .
A7T H17 C17 . .
A7T C16 C14 C18 .
A7T H16 C16 . .
A7T C18 C16 C19 .
A7T H18 C18 . .
A7T C19 C18 C20 .
A7T C20 C19 C21 .
A7T C22 C20 C25 .
A7T H22 C22 . .
A7T H22A C22 . .
A7T C25 C22 C30 .
A7T H25 C25 . .
A7T N28 C25 HN28 .
A7T HN28 N28 . .
A7T C30 C25 N33 .
A7T H30 C30 . .
A7T H30A C30 . .
A7T N33 C30 C29 .
A7T HN33 N33 . .
A7T C29 N33 C24 .
A7T H29 C29 . .
A7T H29A C29 . .
A7T C24 C29 H24 .
A7T H24 C24 . .
A7T C21 C20 C23 .
A7T C23 C21 N27 .
A7T O26 C23 . .
A7T N27 C23 C32 .
A7T C31 N27 C34 .
A7T H31 C31 . .
A7T C34 C31 C35 .
A7T H34 C34 . .
A7T H34A C34 . .
A7T C35 C34 H35 .
A7T H35A C35 . .
A7T H35 C35 . .
A7T C32 N27 C36 .
A7T H32 C32 . .
A7T H32A C32 . .
A7T C36 C32 C37 .
A7T C37 C36 C39 .
A7T C40 C37 H40 .
A7T H40B C40 . .
A7T H40A C40 . .
A7T H40 C40 . .
A7T C39 C37 C42 .
A7T C43 C39 H43 .
A7T H43B C43 . .
A7T H43A C43 . .
A7T H43 C43 . .
A7T C42 C39 C41 .
A7T H42 C42 . .
A7T C41 C42 C38 .
A7T H41 C41 . .
A7T C38 C41 H38 .
A7T H38 C38 . END
A7T C36 C38 . ADD
A7T C31 C35 . ADD
A7T C21 C24 . ADD
A7T C24 N28 . ADD
A7T C19 C17 . ADD
A7T C3 C6 . ADD
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
A7T O26 C23 double 1.220 0.020
A7T N27 C23 single 1.330 0.020
A7T C23 C21 single 1.460 0.020
A7T C31 N27 single 1.455 0.020
A7T C32 N27 single 1.455 0.020
A7T C36 C32 single 1.511 0.020
A7T H32 C32 single 1.092 0.020
A7T H32A C32 single 1.092 0.020
A7T C37 C36 double 1.487 0.020
A7T C36 C38 single 1.390 0.020
A7T C38 C41 double 1.390 0.020
A7T H38 C38 single 1.083 0.020
A7T C41 C42 single 1.390 0.020
A7T H41 C41 single 1.083 0.020
A7T C42 C39 double 1.390 0.020
A7T H42 C42 single 1.083 0.020
A7T C39 C37 single 1.487 0.020
A7T C43 C39 single 1.506 0.020
A7T H43 C43 single 1.059 0.020
A7T H43A C43 single 1.059 0.020
A7T H43B C43 single 1.059 0.020
A7T C40 C37 single 1.506 0.020
A7T H40 C40 single 1.059 0.020
A7T H40A C40 single 1.059 0.020
A7T H40B C40 single 1.059 0.020
A7T C34 C31 single 1.524 0.020
A7T C31 C35 single 1.524 0.020
A7T H31 C31 single 1.099 0.020
A7T C35 C34 single 1.524 0.020
A7T H35 C35 single 1.092 0.020
A7T H35A C35 single 1.092 0.020
A7T H34 C34 single 1.092 0.020
A7T H34A C34 single 1.092 0.020
A7T C21 C20 double 1.330 0.020
A7T C21 C24 single 1.500 0.020
A7T C24 N28 single 1.450 0.020
A7T C24 C29 single 1.524 0.020
A7T H24 C24 single 1.099 0.020
A7T N28 C25 single 1.450 0.020
A7T HN28 N28 single 1.010 0.020
A7T C29 N33 single 1.450 0.020
A7T H29 C29 single 1.092 0.020
A7T H29A C29 single 1.092 0.020
A7T N33 C30 single 1.450 0.020
A7T HN33 N33 single 1.010 0.020
A7T C30 C25 single 1.524 0.020
A7T H30 C30 single 1.092 0.020
A7T H30A C30 single 1.092 0.020
A7T C25 C22 single 1.524 0.020
A7T H25 C25 single 1.099 0.020
A7T C22 C20 single 1.510 0.020
A7T H22 C22 single 1.092 0.020
A7T H22A C22 single 1.092 0.020
A7T C20 C19 single 1.500 0.020
A7T C19 C18 double 1.390 0.020
A7T C19 C17 single 1.390 0.020
A7T C17 C15 double 1.390 0.020
A7T H17 C17 single 1.083 0.020
A7T C15 C14 single 1.390 0.020
A7T H15 C15 single 1.083 0.020
A7T C18 C16 single 1.390 0.020
A7T H18 C18 single 1.083 0.020
A7T C16 C14 double 1.390 0.020
A7T H16 C16 single 1.083 0.020
A7T C14 O13 single 1.370 0.020
A7T O13 C12 single 1.426 0.020
A7T C12 C8 single 1.524 0.020
A7T H12 C12 single 1.092 0.020
A7T H12A C12 single 1.092 0.020
A7T C8 O5 single 1.426 0.020
A7T H8 C8 single 1.092 0.020
A7T H8A C8 single 1.092 0.020
A7T O5 C3 single 1.370 0.020
A7T C3 C2 double 1.487 0.020
A7T C3 C6 single 1.487 0.020
A7T C6 C10 double 1.390 0.020
A7T CL9 C6 single 1.795 0.020
A7T C10 C7 single 1.390 0.020
A7T H10 C10 single 1.083 0.020
A7T C7 C4 double 1.390 0.020
A7T C11 C7 single 1.506 0.020
A7T H11 C11 single 1.059 0.020
A7T H11A C11 single 1.059 0.020
A7T H11B C11 single 1.059 0.020
A7T C4 C2 single 1.390 0.020
A7T H4 C4 single 1.083 0.020
A7T C2 CL1 single 1.795 0.020
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
A7T CL1 C2 C4 120.000 3.000
A7T CL1 C2 C3 120.000 3.000
A7T C4 C2 C3 120.000 3.000
A7T C2 C4 H4 120.000 3.000
A7T C2 C4 C7 120.000 3.000
A7T H4 C4 C7 120.000 3.000
A7T C4 C7 C11 120.000 3.000
A7T C4 C7 C10 120.000 3.000
A7T C11 C7 C10 120.000 3.000
A7T C7 C11 H11B 109.470 3.000
A7T C7 C11 H11A 109.470 3.000
A7T C7 C11 H11 109.470 3.000
A7T H11B C11 H11A 109.470 3.000
A7T H11B C11 H11 109.470 3.000
A7T H11A C11 H11 109.470 3.000
A7T C7 C10 H10 120.000 3.000
A7T C7 C10 C6 120.000 3.000
A7T H10 C10 C6 120.000 3.000
A7T C10 C6 CL9 120.000 3.000
A7T C10 C6 C3 120.000 3.000
A7T CL9 C6 C3 120.000 3.000
A7T C2 C3 O5 120.000 3.000
A7T C2 C3 C6 120.000 3.000
A7T O5 C3 C6 120.000 3.000
A7T C3 O5 C8 120.000 3.000
A7T O5 C8 H8 109.470 3.000
A7T O5 C8 H8A 109.470 3.000
A7T O5 C8 C12 109.470 3.000
A7T H8 C8 H8A 107.900 3.000
A7T H8 C8 C12 109.470 3.000
A7T H8A C8 C12 109.470 3.000
A7T C8 C12 H12 109.470 3.000
A7T C8 C12 H12A 109.470 3.000
A7T C8 C12 O13 109.470 3.000
A7T H12 C12 H12A 107.900 3.000
A7T H12 C12 O13 109.470 3.000
A7T H12A C12 O13 109.470 3.000
A7T C12 O13 C14 120.000 3.000
A7T O13 C14 C15 120.000 3.000
A7T O13 C14 C16 120.000 3.000
A7T C15 C14 C16 120.000 3.000
A7T C14 C15 H15 120.000 3.000
A7T C14 C15 C17 120.000 3.000
A7T H15 C15 C17 120.000 3.000
A7T C15 C17 H17 120.000 3.000
A7T C15 C17 C19 120.000 3.000
A7T H17 C17 C19 120.000 3.000
A7T C14 C16 H16 120.000 3.000
A7T C14 C16 C18 120.000 3.000
A7T H16 C16 C18 120.000 3.000
A7T C16 C18 H18 120.000 3.000
A7T C16 C18 C19 120.000 3.000
A7T H18 C18 C19 120.000 3.000
A7T C18 C19 C20 120.000 3.000
A7T C18 C19 C17 120.000 3.000
A7T C20 C19 C17 120.000 3.000
A7T C19 C20 C22 120.000 3.000
A7T C19 C20 C21 120.000 3.000
A7T C22 C20 C21 120.000 3.000
A7T C20 C22 H22 109.470 3.000
A7T C20 C22 H22A 109.470 3.000
A7T C20 C22 C25 109.470 3.000
A7T H22 C22 H22A 107.900 3.000
A7T H22 C22 C25 109.470 3.000
A7T H22A C22 C25 109.470 3.000
A7T C22 C25 H25 108.340 3.000
A7T C22 C25 N28 110.000 3.000
A7T C22 C25 C30 109.470 3.000
A7T H25 C25 N28 108.550 3.000
A7T H25 C25 C30 108.340 3.000
A7T N28 C25 C30 110.000 3.000
A7T C25 N28 HN28 118.500 3.000
A7T C25 N28 C24 120.000 3.000
A7T HN28 N28 C24 118.500 3.000
A7T C25 C30 H30 109.470 3.000
A7T C25 C30 H30A 109.470 3.000
A7T C25 C30 N33 110.000 3.000
A7T H30 C30 H30A 107.900 3.000
A7T H30 C30 N33 109.470 3.000
A7T H30A C30 N33 109.470 3.000
A7T C30 N33 HN33 118.500 3.000
A7T C30 N33 C29 120.000 3.000
A7T HN33 N33 C29 118.500 3.000
A7T N33 C29 H29 109.470 3.000
A7T N33 C29 H29A 109.470 3.000
A7T N33 C29 C24 110.000 3.000
A7T H29 C29 H29A 107.900 3.000
A7T H29 C29 C24 109.470 3.000
A7T H29A C29 C24 109.470 3.000
A7T C29 C24 H24 108.340 3.000
A7T C29 C24 C21 109.470 3.000
A7T C29 C24 N28 110.000 3.000
A7T C21 C24 N28 111.600 3.000
A7T H24 C24 C21 108.810 3.000
A7T H24 C24 N28 108.550 3.000
A7T C20 C21 C23 120.000 3.000
A7T C20 C21 C24 120.000 3.000
A7T C23 C21 C24 120.000 3.000
A7T C21 C23 O26 120.500 3.000
A7T C21 C23 N27 116.500 3.000
A7T O26 C23 N27 123.000 3.000
A7T C23 N27 C31 121.000 3.000
A7T C23 N27 C32 127.000 3.000
A7T C31 N27 C32 112.000 3.000
A7T N27 C31 H31 109.470 3.000
A7T N27 C31 C34 105.000 3.000
A7T N27 C31 C35 105.000 3.000
A7T H31 C31 C34 108.340 3.000
A7T H31 C31 C35 108.340 3.000
A7T C34 C31 C35 60.000 3.000
A7T C31 C34 H34 109.470 3.000
A7T C31 C34 H34A 109.470 3.000
A7T C31 C34 C35 60.000 3.000
A7T H34 C34 H34A 107.900 3.000
A7T H34 C34 C35 109.470 3.000
A7T H34A C34 C35 109.470 3.000
A7T C34 C35 H35A 109.470 3.000
A7T C34 C35 H35 109.470 3.000
A7T C34 C35 C31 60.000 3.000
A7T H35A C35 H35 107.900 3.000
A7T H35A C35 C31 109.470 3.000
A7T H35 C35 C31 109.470 3.000
A7T N27 C32 H32 109.470 3.000
A7T N27 C32 H32A 109.470 3.000
A7T N27 C32 C36 109.470 3.000
A7T H32 C32 H32A 107.900 3.000
A7T H32 C32 C36 109.470 3.000
A7T H32A C32 C36 109.470 3.000
A7T C32 C36 C37 120.000 3.000
A7T C32 C36 C38 120.000 3.000
A7T C37 C36 C38 120.000 3.000
A7T C36 C37 C40 120.000 3.000
A7T C36 C37 C39 120.000 3.000
A7T C40 C37 C39 120.000 3.000
A7T C37 C40 H40B 109.470 3.000
A7T C37 C40 H40A 109.470 3.000
A7T C37 C40 H40 109.470 3.000
A7T H40B C40 H40A 109.470 3.000
A7T H40B C40 H40 109.470 3.000
A7T H40A C40 H40 109.470 3.000
A7T C37 C39 C43 120.000 3.000
A7T C37 C39 C42 120.000 3.000
A7T C43 C39 C42 120.000 3.000
A7T C39 C43 H43B 109.470 3.000
A7T C39 C43 H43A 109.470 3.000
A7T C39 C43 H43 109.470 3.000
A7T H43B C43 H43A 109.470 3.000
A7T H43B C43 H43 109.470 3.000
A7T H43A C43 H43 109.470 3.000
A7T C39 C42 H42 120.000 3.000
A7T C39 C42 C41 120.000 3.000
A7T H42 C42 C41 120.000 3.000
A7T C42 C41 H41 120.000 3.000
A7T C42 C41 C38 120.000 3.000
A7T H41 C41 C38 120.000 3.000
A7T C41 C38 H38 120.000 3.000
A7T C41 C38 C36 120.000 3.000
A7T H38 C38 C36 120.000 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
A7T CONST_1 CL1 C2 C4 C7 180.000 0.000 0
A7T CONST_2 C2 C4 C7 C10 0.000 0.000 0
A7T var_1 C4 C7 C11 H11 -89.978 20.000 1
A7T CONST_3 C4 C7 C10 C6 0.000 0.000 0
A7T CONST_4 C7 C10 C6 CL9 180.000 0.000 0
A7T CONST_5 CL1 C2 C3 O5 0.000 0.000 0
A7T CONST_6 C2 C3 C6 C10 0.000 0.000 0
A7T var_2 C2 C3 O5 C8 -90.257 20.000 1
A7T var_3 C3 O5 C8 C12 179.998 20.000 1
A7T var_4 O5 C8 C12 O13 65.034 20.000 3
A7T var_5 C8 C12 O13 C14 -179.987 20.000 1
A7T var_6 C12 O13 C14 C16 0.233 20.000 1
A7T CONST_7 O13 C14 C15 C17 180.000 0.000 0
A7T CONST_8 C14 C15 C17 C19 0.000 0.000 0
A7T CONST_9 O13 C14 C16 C18 180.000 0.000 0
A7T CONST_10 C14 C16 C18 C19 0.000 0.000 0
A7T CONST_11 C16 C18 C19 C20 180.000 0.000 0
A7T CONST_12 C18 C19 C17 C15 0.000 0.000 0
A7T var_7 C18 C19 C20 C21 -65.265 20.000 1
A7T var_8 C19 C20 C22 C25 180.000 20.000 3
A7T var_9 C20 C22 C25 C30 90.000 20.000 3
A7T var_10 C22 C25 N28 C24 60.000 20.000 3
A7T var_11 C22 C25 C30 N33 -70.453 20.000 3
A7T var_12 C25 C30 N33 C29 -56.244 20.000 3
A7T var_13 C30 N33 C29 C24 61.232 20.000 3
A7T var_14 N33 C29 C24 C21 54.517 20.000 3
A7T var_15 C29 C24 N28 C25 60.000 20.000 3
A7T var_16 C19 C20 C21 C23 0.000 20.000 1
A7T var_17 C20 C21 C24 C29 -90.000 20.000 3
A7T var_18 C20 C21 C23 N27 179.750 20.000 1
A7T CONST_13 C21 C23 N27 C32 180.000 0.000 0
A7T var_19 C23 N27 C31 C34 94.735 20.000 3
A7T var_20 N27 C31 C35 C34 -107.490 20.000 3
A7T var_21 N27 C31 C34 C35 107.526 20.000 3
A7T var_22 C23 N27 C32 C36 92.395 20.000 1
A7T var_23 N27 C32 C36 C37 173.872 20.000 2
A7T CONST_14 C32 C36 C38 C41 180.000 0.000 0
A7T CONST_15 C32 C36 C37 C39 180.000 0.000 0
A7T var_24 C36 C37 C40 H40 95.644 20.000 1
A7T CONST_16 C36 C37 C39 C42 0.000 0.000 0
A7T var_25 C37 C39 C43 H43 -89.709 20.000 1
A7T CONST_17 C37 C39 C42 C41 0.000 0.000 0
A7T CONST_18 C39 C42 C41 C38 0.000 0.000 0
A7T CONST_19 C42 C41 C38 C36 0.000 0.000 0
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
A7T chir_01 C31 N27 C35 C34 positiv
A7T chir_02 C24 C21 N28 C29 positiv
A7T chir_03 C25 N28 C30 C22 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
A7T plan-1 C23 0.020
A7T plan-1 O26 0.020
A7T plan-1 N27 0.020
A7T plan-1 C21 0.020
A7T plan-2 N27 0.020
A7T plan-2 C23 0.020
A7T plan-2 C32 0.020
A7T plan-2 C31 0.020
A7T plan-3 C36 0.020
A7T plan-3 C32 0.020
A7T plan-3 C38 0.020
A7T plan-3 C37 0.020
A7T plan-3 C41 0.020
A7T plan-3 C42 0.020
A7T plan-3 C39 0.020
A7T plan-3 H38 0.020
A7T plan-3 H41 0.020
A7T plan-3 H42 0.020
A7T plan-3 C43 0.020
A7T plan-3 C40 0.020
A7T plan-4 C21 0.020
A7T plan-4 C23 0.020
A7T plan-4 C24 0.020
A7T plan-4 C20 0.020
A7T plan-5 N28 0.020
A7T plan-5 C24 0.020
A7T plan-5 C25 0.020
A7T plan-5 HN28 0.020
A7T plan-6 N33 0.020
A7T plan-6 C29 0.020
A7T plan-6 C30 0.020
A7T plan-6 HN33 0.020
A7T plan-7 C20 0.020
A7T plan-7 C21 0.020
A7T plan-7 C22 0.020
A7T plan-7 C19 0.020
A7T plan-8 C19 0.020
A7T plan-8 C20 0.020
A7T plan-8 C17 0.020
A7T plan-8 C18 0.020
A7T plan-8 C15 0.020
A7T plan-8 C16 0.020
A7T plan-8 C14 0.020
A7T plan-8 H17 0.020
A7T plan-8 H15 0.020
A7T plan-8 H18 0.020
A7T plan-8 H16 0.020
A7T plan-8 O13 0.020
A7T plan-9 C3 0.020
A7T plan-9 O5 0.020
A7T plan-9 C6 0.020
A7T plan-9 C2 0.020
A7T plan-9 C10 0.020
A7T plan-9 C7 0.020
A7T plan-9 C4 0.020
A7T plan-9 CL9 0.020
A7T plan-9 H10 0.020
A7T plan-9 C11 0.020
A7T plan-9 H4 0.020
A7T plan-9 CL1 0.020
# ------------------------------------------------------
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