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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
IIP IIP 'IMIDAZOLE-PYRROLE POLYAMIDE ' non-polymer 88 47 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IIP
#
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
IIP O5 O O 0.000 0.000 0.000 0.000
IIP C31 C C 0.000 -0.782 0.926 0.046
IIP N6 N NH1 0.000 -0.324 2.193 0.071
IIP HN6 H H 0.000 -0.975 2.964 0.109
IIP C18 C CH2 0.000 1.117 2.453 0.043
IIP H181 H H 0.000 1.543 2.035 -0.872
IIP H182 H H 0.000 1.587 1.984 0.909
IIP C19 C CH2 0.000 1.364 3.962 0.080
IIP H191 H H 0.000 0.937 4.378 0.995
IIP H192 H H 0.000 0.891 4.429 -0.786
IIP C20 C CH2 0.000 2.870 4.233 0.049
IIP H201 H H 0.000 3.296 3.815 -0.866
IIP H202 H H 0.000 3.342 3.764 0.916
IIP N7 N NT1 1.000 3.107 5.682 0.085
IIP HN7 H H 0.000 2.592 6.134 -0.688
IIP C22 C CH3 0.000 4.545 5.947 -0.065
IIP H223 H H 0.000 4.715 6.992 -0.040
IIP H222 H H 0.000 5.073 5.484 0.727
IIP H221 H H 0.000 4.881 5.557 -0.990
IIP C21 C CH3 0.000 2.641 6.223 1.368
IIP H213 H H 0.000 3.170 5.760 2.159
IIP H212 H H 0.000 2.812 7.268 1.393
IIP H211 H H 0.000 1.605 6.033 1.476
IIP C30 C CH2 0.000 -2.265 0.659 0.076
IIP H301 H H 0.000 -2.736 1.128 -0.790
IIP H302 H H 0.000 -2.692 1.077 0.991
IIP C29 C CH2 0.000 -2.512 -0.851 0.039
IIP H291 H H 0.000 -2.039 -1.318 0.905
IIP H292 H H 0.000 -2.085 -1.267 -0.876
IIP N11 N NH1 0.000 -3.954 -1.109 0.068
IIP H11 H H 0.000 -4.605 -0.338 0.107
IIP C23 C C 0.000 -4.411 -2.378 0.044
IIP O3 O O 0.000 -3.628 -3.307 0.090
IIP C16 C CR5 0.000 -5.852 -2.635 -0.040
IIP C13 C CR15 0.000 -6.841 -1.687 -0.203
IIP H13 H H 0.000 -6.698 -0.618 -0.295
IIP N5 N NR5 0.000 -6.462 -3.868 0.026
IIP C15 C CH3 0.000 -5.776 -5.152 0.190
IIP H153 H H 0.000 -4.850 -4.992 0.676
IIP H152 H H 0.000 -6.378 -5.797 0.773
IIP H151 H H 0.000 -5.610 -5.582 -0.761
IIP C14 C CR15 0.000 -7.805 -3.695 -0.088
IIP H14 H H 0.000 -8.546 -4.485 -0.071
IIP C12 C CR5 0.000 -8.067 -2.369 -0.227
IIP N4 N NH1 0.000 -9.337 -1.785 -0.374
IIP HN4 H H 0.000 -10.162 -2.367 -0.383
IIP C11 C C 0.000 -9.454 -0.448 -0.502
IIP O2 O O 0.000 -8.457 0.244 -0.593
IIP C10 C CR5 0.000 -10.782 0.173 -0.531
IIP C1 C CR15 0.000 -11.986 -0.471 -0.335
IIP H1 H H 0.000 -12.125 -1.525 -0.129
IIP N3 N NR5 0.000 -11.052 1.503 -0.754
IIP C9 C CH3 0.000 -10.054 2.547 -1.001
IIP H93 H H 0.000 -9.185 2.108 -1.413
IIP H92 H H 0.000 -10.452 3.255 -1.678
IIP H91 H H 0.000 -9.814 3.023 -0.088
IIP C8 C CR15 0.000 -12.397 1.689 -0.704
IIP H8 H H 0.000 -12.908 2.634 -0.842
IIP C6 C CR5 0.000 -12.995 0.495 -0.453
IIP N1 N NH1 0.000 -14.377 0.270 -0.328
IIP HN1 H H 0.000 -15.025 1.039 -0.426
IIP C5 C C 0.000 -14.838 -0.971 -0.077
IIP O1 O O 0.000 -14.058 -1.898 0.042
IIP C4 C CR5 0.000 -16.286 -1.207 0.055
IIP N N NR5 0.000 -16.880 -2.412 0.308
IIP C3 C CH3 0.000 -16.198 -3.694 0.496
IIP H33 H H 0.000 -15.242 -3.523 0.913
IIP H32 H H 0.000 -16.769 -4.300 1.149
IIP H31 H H 0.000 -16.098 -4.176 -0.440
IIP C2 C CR15 0.000 -18.222 -2.195 0.353
IIP H2 H H 0.000 -18.989 -2.938 0.534
IIP N2 N NRD5 0.000 -17.228 -0.294 -0.055
IIP C C CR5 0.000 -18.418 -0.866 0.126
IIP N8 N NH1 0.000 -19.659 -0.214 0.085
IIP HN8 H H 0.000 -19.701 0.780 -0.090
IIP C24 C C 0.000 -20.795 -0.913 0.279
IIP O4 O O 0.000 -20.744 -2.110 0.491
IIP C25 C CR5 0.000 -22.099 -0.227 0.237
IIP N10 N NRD5 0.000 -22.288 1.057 0.019
IIP C26 C CR15 0.000 -23.592 1.320 0.052
IIP H26 H H 0.000 -24.046 2.293 -0.092
IIP C27 C CR15 0.000 -24.255 0.163 0.295
IIP H27 H H 0.000 -25.328 0.042 0.382
IIP N9 N NR5 0.000 -23.319 -0.817 0.409
IIP C28 C CH3 0.000 -23.572 -2.235 0.673
IIP H283 H H 0.000 -22.752 -2.642 1.203
IIP H282 H H 0.000 -24.452 -2.331 1.252
IIP H281 H H 0.000 -23.692 -2.745 -0.245
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
IIP O5 n/a C31 START
IIP C31 O5 C30 .
IIP N6 C31 C18 .
IIP HN6 N6 . .
IIP C18 N6 C19 .
IIP H181 C18 . .
IIP H182 C18 . .
IIP C19 C18 C20 .
IIP H191 C19 . .
IIP H192 C19 . .
IIP C20 C19 N7 .
IIP H201 C20 . .
IIP H202 C20 . .
IIP N7 C20 C21 .
IIP HN7 N7 . .
IIP C22 N7 H221 .
IIP H223 C22 . .
IIP H222 C22 . .
IIP H221 C22 . .
IIP C21 N7 H211 .
IIP H213 C21 . .
IIP H212 C21 . .
IIP H211 C21 . .
IIP C30 C31 C29 .
IIP H301 C30 . .
IIP H302 C30 . .
IIP C29 C30 N11 .
IIP H291 C29 . .
IIP H292 C29 . .
IIP N11 C29 C23 .
IIP H11 N11 . .
IIP C23 N11 C16 .
IIP O3 C23 . .
IIP C16 C23 N5 .
IIP C13 C16 H13 .
IIP H13 C13 . .
IIP N5 C16 C14 .
IIP C15 N5 H151 .
IIP H153 C15 . .
IIP H152 C15 . .
IIP H151 C15 . .
IIP C14 N5 C12 .
IIP H14 C14 . .
IIP C12 C14 N4 .
IIP N4 C12 C11 .
IIP HN4 N4 . .
IIP C11 N4 C10 .
IIP O2 C11 . .
IIP C10 C11 N3 .
IIP C1 C10 H1 .
IIP H1 C1 . .
IIP N3 C10 C8 .
IIP C9 N3 H91 .
IIP H93 C9 . .
IIP H92 C9 . .
IIP H91 C9 . .
IIP C8 N3 C6 .
IIP H8 C8 . .
IIP C6 C8 N1 .
IIP N1 C6 C5 .
IIP HN1 N1 . .
IIP C5 N1 C4 .
IIP O1 C5 . .
IIP C4 C5 N2 .
IIP N C4 C2 .
IIP C3 N H31 .
IIP H33 C3 . .
IIP H32 C3 . .
IIP H31 C3 . .
IIP C2 N H2 .
IIP H2 C2 . .
IIP N2 C4 C .
IIP C N2 N8 .
IIP N8 C C24 .
IIP HN8 N8 . .
IIP C24 N8 C25 .
IIP O4 C24 . .
IIP C25 C24 N10 .
IIP N10 C25 C26 .
IIP C26 N10 C27 .
IIP H26 C26 . .
IIP C27 C26 N9 .
IIP H27 C27 . .
IIP N9 C27 C28 .
IIP C28 N9 H281 .
IIP H283 C28 . .
IIP H282 C28 . .
IIP H281 C28 . END
IIP C C2 . ADD
IIP C1 C6 . ADD
IIP C12 C13 . ADD
IIP C25 N9 . 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
IIP C C2 double 1.387 0.020
IIP C N2 single 1.350 0.020
IIP N8 C single 1.350 0.020
IIP C1 C6 single 1.387 0.020
IIP C1 C10 double 1.387 0.020
IIP H1 C1 single 1.083 0.020
IIP C2 N single 1.337 0.020
IIP H2 C2 single 1.083 0.020
IIP C3 N single 1.485 0.020
IIP H31 C3 single 1.059 0.020
IIP H32 C3 single 1.059 0.020
IIP H33 C3 single 1.059 0.020
IIP C4 C5 single 1.490 0.020
IIP N C4 single 1.337 0.020
IIP N2 C4 double 1.350 0.020
IIP O1 C5 double 1.220 0.020
IIP C5 N1 single 1.330 0.020
IIP C6 C8 double 1.387 0.020
IIP N1 C6 single 1.350 0.020
IIP C8 N3 single 1.337 0.020
IIP H8 C8 single 1.083 0.020
IIP C9 N3 single 1.485 0.020
IIP H91 C9 single 1.059 0.020
IIP H92 C9 single 1.059 0.020
IIP H93 C9 single 1.059 0.020
IIP C10 C11 single 1.490 0.020
IIP N3 C10 single 1.337 0.020
IIP O2 C11 double 1.220 0.020
IIP C11 N4 single 1.330 0.020
IIP C12 C13 single 1.387 0.020
IIP C12 C14 double 1.387 0.020
IIP N4 C12 single 1.350 0.020
IIP C13 C16 double 1.387 0.020
IIP H13 C13 single 1.083 0.020
IIP C14 N5 single 1.337 0.020
IIP H14 C14 single 1.083 0.020
IIP C15 N5 single 1.485 0.020
IIP H151 C15 single 1.059 0.020
IIP H152 C15 single 1.059 0.020
IIP H153 C15 single 1.059 0.020
IIP C16 C23 single 1.490 0.020
IIP N5 C16 single 1.337 0.020
IIP C19 C18 single 1.524 0.020
IIP C18 N6 single 1.450 0.020
IIP H181 C18 single 1.092 0.020
IIP H182 C18 single 1.092 0.020
IIP C20 C19 single 1.524 0.020
IIP H191 C19 single 1.092 0.020
IIP H192 C19 single 1.092 0.020
IIP N7 C20 single 1.472 0.020
IIP H201 C20 single 1.092 0.020
IIP H202 C20 single 1.092 0.020
IIP C21 N7 single 1.472 0.020
IIP H211 C21 single 1.059 0.020
IIP H212 C21 single 1.059 0.020
IIP H213 C21 single 1.059 0.020
IIP C22 N7 single 1.472 0.020
IIP H221 C22 single 1.059 0.020
IIP H222 C22 single 1.059 0.020
IIP H223 C22 single 1.059 0.020
IIP O3 C23 double 1.220 0.020
IIP C23 N11 single 1.330 0.020
IIP C25 C24 single 1.490 0.020
IIP O4 C24 double 1.220 0.020
IIP C24 N8 single 1.330 0.020
IIP C25 N9 single 1.337 0.020
IIP N10 C25 double 1.350 0.020
IIP C27 C26 double 1.380 0.020
IIP C26 N10 single 1.350 0.020
IIP H26 C26 single 1.083 0.020
IIP N9 C27 single 1.337 0.020
IIP H27 C27 single 1.083 0.020
IIP C28 N9 single 1.485 0.020
IIP H281 C28 single 1.059 0.020
IIP H282 C28 single 1.059 0.020
IIP H283 C28 single 1.059 0.020
IIP C29 C30 single 1.524 0.020
IIP N11 C29 single 1.450 0.020
IIP H291 C29 single 1.092 0.020
IIP H292 C29 single 1.092 0.020
IIP C30 C31 single 1.510 0.020
IIP H301 C30 single 1.092 0.020
IIP H302 C30 single 1.092 0.020
IIP C31 O5 double 1.220 0.020
IIP N6 C31 single 1.330 0.020
IIP HN1 N1 single 1.010 0.020
IIP HN4 N4 single 1.010 0.020
IIP HN6 N6 single 1.010 0.020
IIP HN7 N7 single 1.033 0.020
IIP HN8 N8 single 1.010 0.020
IIP H11 N11 single 1.010 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
IIP O5 C31 N6 123.000 3.000
IIP O5 C31 C30 120.500 3.000
IIP N6 C31 C30 116.500 3.000
IIP C31 N6 HN6 120.000 3.000
IIP C31 N6 C18 121.500 3.000
IIP HN6 N6 C18 118.500 3.000
IIP N6 C18 H181 109.470 3.000
IIP N6 C18 H182 109.470 3.000
IIP N6 C18 C19 112.000 3.000
IIP H181 C18 H182 107.900 3.000
IIP H181 C18 C19 109.470 3.000
IIP H182 C18 C19 109.470 3.000
IIP C18 C19 H191 109.470 3.000
IIP C18 C19 H192 109.470 3.000
IIP C18 C19 C20 111.000 3.000
IIP H191 C19 H192 107.900 3.000
IIP H191 C19 C20 109.470 3.000
IIP H192 C19 C20 109.470 3.000
IIP C19 C20 H201 109.470 3.000
IIP C19 C20 H202 109.470 3.000
IIP C19 C20 N7 109.500 3.000
IIP H201 C20 H202 107.900 3.000
IIP H201 C20 N7 109.500 3.000
IIP H202 C20 N7 109.500 3.000
IIP C20 N7 HN7 109.500 3.000
IIP C20 N7 C22 109.500 3.000
IIP C20 N7 C21 109.500 3.000
IIP HN7 N7 C22 109.500 3.000
IIP HN7 N7 C21 109.500 3.000
IIP C22 N7 C21 109.500 3.000
IIP N7 C22 H223 109.500 3.000
IIP N7 C22 H222 109.500 3.000
IIP N7 C22 H221 109.500 3.000
IIP H223 C22 H222 109.470 3.000
IIP H223 C22 H221 109.470 3.000
IIP H222 C22 H221 109.470 3.000
IIP N7 C21 H213 109.500 3.000
IIP N7 C21 H212 109.500 3.000
IIP N7 C21 H211 109.500 3.000
IIP H213 C21 H212 109.470 3.000
IIP H213 C21 H211 109.470 3.000
IIP H212 C21 H211 109.470 3.000
IIP C31 C30 H301 109.470 3.000
IIP C31 C30 H302 109.470 3.000
IIP C31 C30 C29 109.470 3.000
IIP H301 C30 H302 107.900 3.000
IIP H301 C30 C29 109.470 3.000
IIP H302 C30 C29 109.470 3.000
IIP C30 C29 H291 109.470 3.000
IIP C30 C29 H292 109.470 3.000
IIP C30 C29 N11 112.000 3.000
IIP H291 C29 H292 107.900 3.000
IIP H291 C29 N11 109.470 3.000
IIP H292 C29 N11 109.470 3.000
IIP C29 N11 H11 118.500 3.000
IIP C29 N11 C23 121.500 3.000
IIP H11 N11 C23 120.000 3.000
IIP N11 C23 O3 123.000 3.000
IIP N11 C23 C16 120.000 3.000
IIP O3 C23 C16 120.500 3.000
IIP C23 C16 C13 126.000 3.000
IIP C23 C16 N5 126.000 3.000
IIP C13 C16 N5 108.000 3.000
IIP C16 C13 H13 126.000 3.000
IIP C16 C13 C12 108.000 3.000
IIP H13 C13 C12 126.000 3.000
IIP C16 N5 C15 126.000 3.000
IIP C16 N5 C14 108.000 3.000
IIP C15 N5 C14 126.000 3.000
IIP N5 C15 H153 109.470 3.000
IIP N5 C15 H152 109.470 3.000
IIP N5 C15 H151 109.470 3.000
IIP H153 C15 H152 109.470 3.000
IIP H153 C15 H151 109.470 3.000
IIP H152 C15 H151 109.470 3.000
IIP N5 C14 H14 126.000 3.000
IIP N5 C14 C12 108.000 3.000
IIP H14 C14 C12 126.000 3.000
IIP C14 C12 N4 126.000 3.000
IIP C14 C12 C13 108.000 3.000
IIP N4 C12 C13 126.000 3.000
IIP C12 N4 HN4 120.000 3.000
IIP C12 N4 C11 120.000 3.000
IIP HN4 N4 C11 120.000 3.000
IIP N4 C11 O2 123.000 3.000
IIP N4 C11 C10 120.000 3.000
IIP O2 C11 C10 120.500 3.000
IIP C11 C10 C1 126.000 3.000
IIP C11 C10 N3 126.000 3.000
IIP C1 C10 N3 108.000 3.000
IIP C10 C1 H1 126.000 3.000
IIP C10 C1 C6 108.000 3.000
IIP H1 C1 C6 126.000 3.000
IIP C10 N3 C9 126.000 3.000
IIP C10 N3 C8 108.000 3.000
IIP C9 N3 C8 126.000 3.000
IIP N3 C9 H93 109.470 3.000
IIP N3 C9 H92 109.470 3.000
IIP N3 C9 H91 109.470 3.000
IIP H93 C9 H92 109.470 3.000
IIP H93 C9 H91 109.470 3.000
IIP H92 C9 H91 109.470 3.000
IIP N3 C8 H8 126.000 3.000
IIP N3 C8 C6 108.000 3.000
IIP H8 C8 C6 126.000 3.000
IIP C8 C6 N1 126.000 3.000
IIP C8 C6 C1 108.000 3.000
IIP N1 C6 C1 126.000 3.000
IIP C6 N1 HN1 120.000 3.000
IIP C6 N1 C5 120.000 3.000
IIP HN1 N1 C5 120.000 3.000
IIP N1 C5 O1 123.000 3.000
IIP N1 C5 C4 120.000 3.000
IIP O1 C5 C4 120.500 3.000
IIP C5 C4 N 126.000 3.000
IIP C5 C4 N2 126.000 3.000
IIP N C4 N2 108.000 3.000
IIP C4 N C3 126.000 3.000
IIP C4 N C2 108.000 3.000
IIP C3 N C2 126.000 3.000
IIP N C3 H33 109.470 3.000
IIP N C3 H32 109.470 3.000
IIP N C3 H31 109.470 3.000
IIP H33 C3 H32 109.470 3.000
IIP H33 C3 H31 109.470 3.000
IIP H32 C3 H31 109.470 3.000
IIP N C2 H2 126.000 3.000
IIP N C2 C 108.000 3.000
IIP H2 C2 C 126.000 3.000
IIP C4 N2 C 108.000 3.000
IIP N2 C N8 108.000 3.000
IIP N2 C C2 108.000 3.000
IIP N8 C C2 126.000 3.000
IIP C N8 HN8 120.000 3.000
IIP C N8 C24 120.000 3.000
IIP HN8 N8 C24 120.000 3.000
IIP N8 C24 O4 123.000 3.000
IIP N8 C24 C25 120.000 3.000
IIP O4 C24 C25 120.500 3.000
IIP C24 C25 N10 126.000 3.000
IIP C24 C25 N9 126.000 3.000
IIP N10 C25 N9 108.000 3.000
IIP C25 N10 C26 108.000 3.000
IIP N10 C26 H26 126.000 3.000
IIP N10 C26 C27 108.000 3.000
IIP H26 C26 C27 126.000 3.000
IIP C26 C27 H27 126.000 3.000
IIP C26 C27 N9 108.000 3.000
IIP H27 C27 N9 126.000 3.000
IIP C27 N9 C28 126.000 3.000
IIP C27 N9 C25 108.000 3.000
IIP C28 N9 C25 126.000 3.000
IIP N9 C28 H283 109.470 3.000
IIP N9 C28 H282 109.470 3.000
IIP N9 C28 H281 109.470 3.000
IIP H283 C28 H282 109.470 3.000
IIP H283 C28 H281 109.470 3.000
IIP H282 C28 H281 109.470 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
IIP CONST_1 O5 C31 N6 C18 0.000 0.000 0
IIP var_1 C31 N6 C18 C19 -179.978 20.000 3
IIP var_2 N6 C18 C19 C20 -179.962 20.000 3
IIP var_3 C18 C19 C20 N7 179.981 20.000 3
IIP var_4 C19 C20 N7 C21 64.999 20.000 1
IIP var_5 C20 N7 C22 H221 59.966 20.000 1
IIP var_6 C20 N7 C21 H211 -60.006 20.000 1
IIP var_7 O5 C31 C30 C29 0.003 20.000 3
IIP var_8 C31 C30 C29 N11 179.973 20.000 3
IIP var_9 C30 C29 N11 C23 -179.986 20.000 3
IIP CONST_2 C29 N11 C23 C16 180.000 0.000 0
IIP var_10 N11 C23 C16 N5 -174.871 20.000 1
IIP CONST_3 C23 C16 C13 C12 180.000 0.000 0
IIP CONST_4 C23 C16 N5 C14 180.000 0.000 0
IIP var_11 C16 N5 C15 H151 -94.474 20.000 1
IIP CONST_5 C16 N5 C14 C12 0.000 0.000 0
IIP CONST_6 N5 C14 C12 N4 180.000 0.000 0
IIP CONST_7 C14 C12 C13 C16 0.000 0.000 0
IIP var_12 C14 C12 N4 C11 179.964 20.000 1
IIP CONST_8 C12 N4 C11 C10 180.000 0.000 0
IIP var_13 N4 C11 C10 N3 -174.924 20.000 1
IIP CONST_9 C11 C10 C1 C6 180.000 0.000 0
IIP CONST_10 C10 C1 C6 C8 0.000 0.000 0
IIP CONST_11 C11 C10 N3 C8 180.000 0.000 0
IIP var_14 C10 N3 C9 H91 -94.392 20.000 1
IIP CONST_12 C10 N3 C8 C6 0.000 0.000 0
IIP CONST_13 N3 C8 C6 N1 180.000 0.000 0
IIP var_15 C8 C6 N1 C5 -179.973 20.000 1
IIP CONST_14 C6 N1 C5 C4 180.000 0.000 0
IIP var_16 N1 C5 C4 N2 0.203 20.000 1
IIP CONST_15 C5 C4 N C2 180.000 0.000 0
IIP var_17 C4 N C3 H31 -90.050 20.000 1
IIP CONST_16 C4 N C2 C 0.000 0.000 0
IIP CONST_17 C5 C4 N2 C 180.000 0.000 0
IIP CONST_18 C4 N2 C N8 180.000 0.000 0
IIP CONST_19 N2 C C2 N 0.000 0.000 0
IIP var_18 N2 C N8 C24 179.717 20.000 1
IIP CONST_20 C N8 C24 C25 180.000 0.000 0
IIP var_19 N8 C24 C25 N10 0.010 20.000 1
IIP CONST_21 C24 C25 N9 C27 180.000 0.000 0
IIP CONST_22 C24 C25 N10 C26 180.000 0.000 0
IIP CONST_23 C25 N10 C26 C27 0.000 0.000 0
IIP CONST_24 N10 C26 C27 N9 0.000 0.000 0
IIP CONST_25 C26 C27 N9 C28 180.000 0.000 0
IIP var_20 C27 N9 C28 H281 90.049 20.000 1
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
IIP chir_01 N7 C20 C21 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
IIP plan-1 C 0.020
IIP plan-1 C2 0.020
IIP plan-1 N2 0.020
IIP plan-1 N8 0.020
IIP plan-1 C4 0.020
IIP plan-1 N 0.020
IIP plan-1 H2 0.020
IIP plan-1 C5 0.020
IIP plan-1 C3 0.020
IIP plan-1 HN8 0.020
IIP plan-2 C1 0.020
IIP plan-2 C6 0.020
IIP plan-2 C10 0.020
IIP plan-2 H1 0.020
IIP plan-2 C8 0.020
IIP plan-2 N3 0.020
IIP plan-2 N1 0.020
IIP plan-2 H8 0.020
IIP plan-2 C11 0.020
IIP plan-2 C9 0.020
IIP plan-2 HN1 0.020
IIP plan-3 C5 0.020
IIP plan-3 C4 0.020
IIP plan-3 O1 0.020
IIP plan-3 N1 0.020
IIP plan-3 HN1 0.020
IIP plan-4 C11 0.020
IIP plan-4 C10 0.020
IIP plan-4 O2 0.020
IIP plan-4 N4 0.020
IIP plan-4 HN4 0.020
IIP plan-5 C12 0.020
IIP plan-5 C13 0.020
IIP plan-5 C14 0.020
IIP plan-5 N4 0.020
IIP plan-5 C16 0.020
IIP plan-5 N5 0.020
IIP plan-5 H13 0.020
IIP plan-5 H14 0.020
IIP plan-5 C23 0.020
IIP plan-5 C15 0.020
IIP plan-5 HN4 0.020
IIP plan-6 C23 0.020
IIP plan-6 C16 0.020
IIP plan-6 O3 0.020
IIP plan-6 N11 0.020
IIP plan-6 H11 0.020
IIP plan-7 C24 0.020
IIP plan-7 C25 0.020
IIP plan-7 O4 0.020
IIP plan-7 N8 0.020
IIP plan-7 HN8 0.020
IIP plan-8 C25 0.020
IIP plan-8 C24 0.020
IIP plan-8 N9 0.020
IIP plan-8 N10 0.020
IIP plan-8 C26 0.020
IIP plan-8 C27 0.020
IIP plan-8 H26 0.020
IIP plan-8 H27 0.020
IIP plan-8 C28 0.020
IIP plan-9 C31 0.020
IIP plan-9 C30 0.020
IIP plan-9 O5 0.020
IIP plan-9 N6 0.020
IIP plan-9 HN6 0.020
IIP plan-10 N1 0.020
IIP plan-10 C5 0.020
IIP plan-10 C6 0.020
IIP plan-10 HN1 0.020
IIP plan-11 N4 0.020
IIP plan-11 C11 0.020
IIP plan-11 C12 0.020
IIP plan-11 HN4 0.020
IIP plan-12 N6 0.020
IIP plan-12 C18 0.020
IIP plan-12 C31 0.020
IIP plan-12 HN6 0.020
IIP plan-13 N8 0.020
IIP plan-13 C 0.020
IIP plan-13 C24 0.020
IIP plan-13 HN8 0.020
IIP plan-14 N11 0.020
IIP plan-14 C23 0.020
IIP plan-14 C29 0.020
IIP plan-14 H11 0.020
# ------------------------------------------------------
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