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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
HP1 HP1 'IMIDAZOLE-PYRROLE-HYDROXYPYRROLE POL' non-polymer 88 48 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HP1
#
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
HP1 O6 O O 0.000 0.000 0.000 0.000
HP1 C32 C CR5 0.000 -0.057 1.195 0.163
HP1 C C CR5 0.000 1.080 2.180 0.263
HP1 N8 N NH1 0.000 2.424 1.913 0.192
HP1 HN8 H H 0.000 2.742 0.981 -0.035
HP1 C24 C C 0.000 3.319 2.893 0.424
HP1 O4 O O 0.000 2.940 3.986 0.798
HP1 C25 C CR5 0.000 4.757 2.640 0.224
HP1 N10 N NRD5 0.000 5.292 1.506 -0.176
HP1 C26 C CR15 0.000 6.613 1.648 -0.242
HP1 H26 H H 0.000 7.319 0.883 -0.542
HP1 C27 C CR15 0.000 6.926 2.915 0.129
HP1 H27 H H 0.000 7.920 3.341 0.185
HP1 N9 N NR5 0.000 5.763 3.545 0.418
HP1 C28 C CH3 0.000 5.613 4.932 0.863
HP1 H283 H H 0.000 4.757 5.010 1.479
HP1 H282 H H 0.000 6.472 5.218 1.409
HP1 H281 H H 0.000 5.502 5.559 0.018
HP1 C4 C CR5 0.000 -1.269 2.056 0.307
HP1 N N NR5 1.000 -0.841 3.290 0.466
HP1 C3 C CH3 0.000 -1.735 4.436 0.647
HP1 H33 H H 0.000 -1.307 5.287 0.187
HP1 H32 H H 0.000 -2.669 4.223 0.201
HP1 H31 H H 0.000 -1.865 4.616 1.680
HP1 C2 C CR15 0.000 0.486 3.391 0.445
HP1 H2 H H 0.000 1.026 4.322 0.559
HP1 C5 C C 0.000 -2.665 1.611 0.283
HP1 O1 O O 0.000 -3.565 2.430 0.328
HP1 N1 N NH1 0.000 -2.951 0.297 0.212
HP1 HN1 H H 0.000 -2.208 -0.386 0.258
HP1 C6 C CR5 0.000 -4.286 -0.125 0.073
HP1 C8 C CR15 0.000 -4.715 -1.412 -0.010
HP1 H8 H H 0.000 -4.083 -2.291 0.015
HP1 N3 N NR5 0.000 -6.068 -1.414 -0.130
HP1 C9 C CH3 0.000 -6.913 -2.605 -0.246
HP1 H93 H H 0.000 -7.725 -2.395 -0.890
HP1 H92 H H 0.000 -6.341 -3.401 -0.642
HP1 H91 H H 0.000 -7.276 -2.869 0.712
HP1 C10 C CR5 0.000 -6.514 -0.113 -0.133
HP1 C1 C CR15 0.000 -5.412 0.707 -0.003
HP1 H1 H H 0.000 -5.417 1.789 0.033
HP1 C11 C C 0.000 -7.908 0.325 -0.247
HP1 O2 O O 0.000 -8.788 -0.492 -0.448
HP1 N4 N NH1 0.000 -8.217 1.631 -0.129
HP1 HN4 H H 0.000 -7.482 2.318 -0.044
HP1 C12 C CR5 0.000 -9.563 2.039 -0.124
HP1 C14 C CR15 0.000 -10.014 3.317 -0.012
HP1 H14 H H 0.000 -9.393 4.198 0.093
HP1 N5 N NR5 0.000 -11.372 3.307 -0.056
HP1 C15 C CH3 0.000 -12.237 4.485 0.034
HP1 H153 H H 0.000 -13.118 4.230 0.561
HP1 H152 H H 0.000 -11.725 5.255 0.546
HP1 H151 H H 0.000 -12.486 4.809 -0.941
HP1 C16 C CR5 0.000 -11.800 2.006 -0.186
HP1 C13 C CR15 0.000 -10.682 1.199 -0.235
HP1 H13 H H 0.000 -10.670 0.121 -0.339
HP1 C23 C C 0.000 -13.194 1.556 -0.266
HP1 O3 O O 0.000 -14.094 2.374 -0.306
HP1 N11 N NH1 0.000 -13.477 0.239 -0.295
HP1 H11 H H 0.000 -12.728 -0.438 -0.339
HP1 C29 C CH2 0.000 -14.871 -0.212 -0.263
HP1 H291 H H 0.000 -15.404 0.193 -1.126
HP1 H292 H H 0.000 -15.346 0.141 0.655
HP1 C30 C CH2 0.000 -14.913 -1.741 -0.306
HP1 H301 H H 0.000 -14.379 -2.144 0.557
HP1 H302 H H 0.000 -14.437 -2.092 -1.224
HP1 C31 C C 0.000 -16.347 -2.204 -0.273
HP1 O5 O O 0.000 -17.246 -1.392 -0.220
HP1 N6 N NH1 0.000 -16.630 -3.522 -0.302
HP1 HN6 H H 0.000 -15.882 -4.198 -0.346
HP1 C18 C CH2 0.000 -18.023 -3.972 -0.270
HP1 H181 H H 0.000 -18.556 -3.568 -1.133
HP1 H182 H H 0.000 -18.499 -3.620 0.648
HP1 C19 C CH2 0.000 -18.066 -5.501 -0.313
HP1 H191 H H 0.000 -17.532 -5.904 0.550
HP1 H192 H H 0.000 -17.590 -5.852 -1.231
HP1 C20 C CH2 0.000 -19.522 -5.972 -0.280
HP1 H201 H H 0.000 -20.055 -5.568 -1.143
HP1 H202 H H 0.000 -19.997 -5.619 0.638
HP1 N7 N NT 0.000 -19.563 -7.440 -0.321
HP1 C22 C CH3 0.000 -20.967 -7.817 -0.531
HP1 H223 H H 0.000 -21.310 -7.405 -1.444
HP1 H222 H H 0.000 -21.046 -8.873 -0.569
HP1 H221 H H 0.000 -21.555 -7.447 0.267
HP1 C21 C CH3 0.000 -19.195 -7.910 1.022
HP1 H213 H H 0.000 -19.821 -7.449 1.741
HP1 H212 H H 0.000 -19.314 -8.961 1.072
HP1 H211 H H 0.000 -18.185 -7.659 1.219
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
HP1 O6 n/a C32 START
HP1 C32 O6 C4 .
HP1 C C32 N8 .
HP1 N8 C C24 .
HP1 HN8 N8 . .
HP1 C24 N8 C25 .
HP1 O4 C24 . .
HP1 C25 C24 N10 .
HP1 N10 C25 C26 .
HP1 C26 N10 C27 .
HP1 H26 C26 . .
HP1 C27 C26 N9 .
HP1 H27 C27 . .
HP1 N9 C27 C28 .
HP1 C28 N9 H281 .
HP1 H283 C28 . .
HP1 H282 C28 . .
HP1 H281 C28 . .
HP1 C4 C32 C5 .
HP1 N C4 C2 .
HP1 C3 N H31 .
HP1 H33 C3 . .
HP1 H32 C3 . .
HP1 H31 C3 . .
HP1 C2 N H2 .
HP1 H2 C2 . .
HP1 C5 C4 N1 .
HP1 O1 C5 . .
HP1 N1 C5 C6 .
HP1 HN1 N1 . .
HP1 C6 N1 C8 .
HP1 C8 C6 N3 .
HP1 H8 C8 . .
HP1 N3 C8 C10 .
HP1 C9 N3 H91 .
HP1 H93 C9 . .
HP1 H92 C9 . .
HP1 H91 C9 . .
HP1 C10 N3 C11 .
HP1 C1 C10 H1 .
HP1 H1 C1 . .
HP1 C11 C10 N4 .
HP1 O2 C11 . .
HP1 N4 C11 C12 .
HP1 HN4 N4 . .
HP1 C12 N4 C14 .
HP1 C14 C12 N5 .
HP1 H14 C14 . .
HP1 N5 C14 C16 .
HP1 C15 N5 H151 .
HP1 H153 C15 . .
HP1 H152 C15 . .
HP1 H151 C15 . .
HP1 C16 N5 C23 .
HP1 C13 C16 H13 .
HP1 H13 C13 . .
HP1 C23 C16 N11 .
HP1 O3 C23 . .
HP1 N11 C23 C29 .
HP1 H11 N11 . .
HP1 C29 N11 C30 .
HP1 H291 C29 . .
HP1 H292 C29 . .
HP1 C30 C29 C31 .
HP1 H301 C30 . .
HP1 H302 C30 . .
HP1 C31 C30 N6 .
HP1 O5 C31 . .
HP1 N6 C31 C18 .
HP1 HN6 N6 . .
HP1 C18 N6 C19 .
HP1 H181 C18 . .
HP1 H182 C18 . .
HP1 C19 C18 C20 .
HP1 H191 C19 . .
HP1 H192 C19 . .
HP1 C20 C19 N7 .
HP1 H201 C20 . .
HP1 H202 C20 . .
HP1 N7 C20 C21 .
HP1 C22 N7 H221 .
HP1 H223 C22 . .
HP1 H222 C22 . .
HP1 H221 C22 . .
HP1 C21 N7 H211 .
HP1 H213 C21 . .
HP1 H212 C21 . .
HP1 H211 C21 . END
HP1 C C2 . ADD
HP1 C1 C6 . ADD
HP1 C12 C13 . ADD
HP1 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
HP1 C C2 double 1.387 0.020
HP1 C C32 single 1.490 0.020
HP1 N8 C single 1.350 0.020
HP1 C1 C6 single 1.387 0.020
HP1 C1 C10 double 1.387 0.020
HP1 H1 C1 single 1.083 0.020
HP1 C2 N single 1.337 0.020
HP1 H2 C2 single 1.083 0.020
HP1 C3 N single 1.485 0.020
HP1 H31 C3 single 1.059 0.020
HP1 H32 C3 single 1.059 0.020
HP1 H33 C3 single 1.059 0.020
HP1 C5 C4 single 1.490 0.020
HP1 C4 C32 single 1.490 0.020
HP1 N C4 double 1.337 0.020
HP1 O1 C5 double 1.220 0.020
HP1 N1 C5 single 1.330 0.020
HP1 C8 C6 double 1.387 0.020
HP1 C6 N1 single 1.350 0.020
HP1 N3 C8 single 1.337 0.020
HP1 H8 C8 single 1.083 0.020
HP1 C9 N3 single 1.485 0.020
HP1 H91 C9 single 1.059 0.020
HP1 H92 C9 single 1.059 0.020
HP1 H93 C9 single 1.059 0.020
HP1 C11 C10 single 1.490 0.020
HP1 C10 N3 single 1.337 0.020
HP1 O2 C11 double 1.220 0.020
HP1 N4 C11 single 1.330 0.020
HP1 C12 C13 single 1.387 0.020
HP1 C14 C12 double 1.387 0.020
HP1 C12 N4 single 1.350 0.020
HP1 C13 C16 double 1.387 0.020
HP1 H13 C13 single 1.083 0.020
HP1 N5 C14 single 1.337 0.020
HP1 H14 C14 single 1.083 0.020
HP1 C15 N5 single 1.485 0.020
HP1 H151 C15 single 1.059 0.020
HP1 H152 C15 single 1.059 0.020
HP1 H153 C15 single 1.059 0.020
HP1 C23 C16 single 1.490 0.020
HP1 C16 N5 single 1.337 0.020
HP1 C19 C18 single 1.524 0.020
HP1 C18 N6 single 1.450 0.020
HP1 H181 C18 single 1.092 0.020
HP1 H182 C18 single 1.092 0.020
HP1 C20 C19 single 1.524 0.020
HP1 H191 C19 single 1.092 0.020
HP1 H192 C19 single 1.092 0.020
HP1 N7 C20 single 1.469 0.020
HP1 H201 C20 single 1.092 0.020
HP1 H202 C20 single 1.092 0.020
HP1 C21 N7 single 1.469 0.020
HP1 H211 C21 single 1.059 0.020
HP1 H212 C21 single 1.059 0.020
HP1 H213 C21 single 1.059 0.020
HP1 C22 N7 single 1.469 0.020
HP1 H221 C22 single 1.059 0.020
HP1 H222 C22 single 1.059 0.020
HP1 H223 C22 single 1.059 0.020
HP1 O3 C23 double 1.220 0.020
HP1 N11 C23 single 1.330 0.020
HP1 C25 C24 single 1.490 0.020
HP1 O4 C24 double 1.220 0.020
HP1 C24 N8 single 1.330 0.020
HP1 C25 N9 single 1.337 0.020
HP1 N10 C25 double 1.350 0.020
HP1 C27 C26 double 1.380 0.020
HP1 C26 N10 single 1.350 0.020
HP1 H26 C26 single 1.083 0.020
HP1 N9 C27 single 1.337 0.020
HP1 H27 C27 single 1.083 0.020
HP1 C28 N9 single 1.485 0.020
HP1 H281 C28 single 1.059 0.020
HP1 H282 C28 single 1.059 0.020
HP1 H283 C28 single 1.059 0.020
HP1 C30 C29 single 1.524 0.020
HP1 C29 N11 single 1.450 0.020
HP1 H291 C29 single 1.092 0.020
HP1 H292 C29 single 1.092 0.020
HP1 C31 C30 single 1.510 0.020
HP1 H301 C30 single 1.092 0.020
HP1 H302 C30 single 1.092 0.020
HP1 O5 C31 double 1.220 0.020
HP1 N6 C31 single 1.330 0.020
HP1 C32 O6 double 1.285 0.020
HP1 HN1 N1 single 1.010 0.020
HP1 HN4 N4 single 1.010 0.020
HP1 HN6 N6 single 1.010 0.020
HP1 HN8 N8 single 1.010 0.020
HP1 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
HP1 O6 C32 C 108.000 3.000
HP1 O6 C32 C4 108.000 3.000
HP1 C C32 C4 108.000 3.000
HP1 C32 C N8 108.000 3.000
HP1 C32 C C2 108.000 3.000
HP1 N8 C C2 126.000 3.000
HP1 C N8 HN8 120.000 3.000
HP1 C N8 C24 120.000 3.000
HP1 HN8 N8 C24 120.000 3.000
HP1 N8 C24 O4 123.000 3.000
HP1 N8 C24 C25 120.000 3.000
HP1 O4 C24 C25 120.500 3.000
HP1 C24 C25 N10 126.000 3.000
HP1 C24 C25 N9 126.000 3.000
HP1 N10 C25 N9 108.000 3.000
HP1 C25 N10 C26 108.000 3.000
HP1 N10 C26 H26 126.000 3.000
HP1 N10 C26 C27 108.000 3.000
HP1 H26 C26 C27 126.000 3.000
HP1 C26 C27 H27 126.000 3.000
HP1 C26 C27 N9 108.000 3.000
HP1 H27 C27 N9 126.000 3.000
HP1 C27 N9 C28 126.000 3.000
HP1 C27 N9 C25 108.000 3.000
HP1 C28 N9 C25 126.000 3.000
HP1 N9 C28 H283 109.470 3.000
HP1 N9 C28 H282 109.470 3.000
HP1 N9 C28 H281 109.470 3.000
HP1 H283 C28 H282 109.470 3.000
HP1 H283 C28 H281 109.470 3.000
HP1 H282 C28 H281 109.470 3.000
HP1 C32 C4 N 108.000 3.000
HP1 C32 C4 C5 117.000 3.000
HP1 N C4 C5 126.000 3.000
HP1 C4 N C3 126.000 3.000
HP1 C4 N C2 108.000 3.000
HP1 C3 N C2 126.000 3.000
HP1 N C3 H33 109.470 3.000
HP1 N C3 H32 109.470 3.000
HP1 N C3 H31 109.470 3.000
HP1 H33 C3 H32 109.470 3.000
HP1 H33 C3 H31 109.470 3.000
HP1 H32 C3 H31 109.470 3.000
HP1 N C2 H2 126.000 3.000
HP1 N C2 C 108.000 3.000
HP1 H2 C2 C 126.000 3.000
HP1 C4 C5 O1 120.500 3.000
HP1 C4 C5 N1 120.000 3.000
HP1 O1 C5 N1 123.000 3.000
HP1 C5 N1 HN1 120.000 3.000
HP1 C5 N1 C6 120.000 3.000
HP1 HN1 N1 C6 120.000 3.000
HP1 N1 C6 C8 126.000 3.000
HP1 N1 C6 C1 126.000 3.000
HP1 C8 C6 C1 108.000 3.000
HP1 C6 C8 H8 126.000 3.000
HP1 C6 C8 N3 108.000 3.000
HP1 H8 C8 N3 126.000 3.000
HP1 C8 N3 C9 126.000 3.000
HP1 C8 N3 C10 108.000 3.000
HP1 C9 N3 C10 126.000 3.000
HP1 N3 C9 H93 109.470 3.000
HP1 N3 C9 H92 109.470 3.000
HP1 N3 C9 H91 109.470 3.000
HP1 H93 C9 H92 109.470 3.000
HP1 H93 C9 H91 109.470 3.000
HP1 H92 C9 H91 109.470 3.000
HP1 N3 C10 C1 108.000 3.000
HP1 N3 C10 C11 126.000 3.000
HP1 C1 C10 C11 126.000 3.000
HP1 C10 C1 H1 126.000 3.000
HP1 C10 C1 C6 108.000 3.000
HP1 H1 C1 C6 126.000 3.000
HP1 C10 C11 O2 120.500 3.000
HP1 C10 C11 N4 120.000 3.000
HP1 O2 C11 N4 123.000 3.000
HP1 C11 N4 HN4 120.000 3.000
HP1 C11 N4 C12 120.000 3.000
HP1 HN4 N4 C12 120.000 3.000
HP1 N4 C12 C14 126.000 3.000
HP1 N4 C12 C13 126.000 3.000
HP1 C14 C12 C13 108.000 3.000
HP1 C12 C14 H14 126.000 3.000
HP1 C12 C14 N5 108.000 3.000
HP1 H14 C14 N5 126.000 3.000
HP1 C14 N5 C15 126.000 3.000
HP1 C14 N5 C16 108.000 3.000
HP1 C15 N5 C16 126.000 3.000
HP1 N5 C15 H153 109.470 3.000
HP1 N5 C15 H152 109.470 3.000
HP1 N5 C15 H151 109.470 3.000
HP1 H153 C15 H152 109.470 3.000
HP1 H153 C15 H151 109.470 3.000
HP1 H152 C15 H151 109.470 3.000
HP1 N5 C16 C13 108.000 3.000
HP1 N5 C16 C23 126.000 3.000
HP1 C13 C16 C23 126.000 3.000
HP1 C16 C13 H13 126.000 3.000
HP1 C16 C13 C12 108.000 3.000
HP1 H13 C13 C12 126.000 3.000
HP1 C16 C23 O3 120.500 3.000
HP1 C16 C23 N11 120.000 3.000
HP1 O3 C23 N11 123.000 3.000
HP1 C23 N11 H11 120.000 3.000
HP1 C23 N11 C29 121.500 3.000
HP1 H11 N11 C29 118.500 3.000
HP1 N11 C29 H291 109.470 3.000
HP1 N11 C29 H292 109.470 3.000
HP1 N11 C29 C30 112.000 3.000
HP1 H291 C29 H292 107.900 3.000
HP1 H291 C29 C30 109.470 3.000
HP1 H292 C29 C30 109.470 3.000
HP1 C29 C30 H301 109.470 3.000
HP1 C29 C30 H302 109.470 3.000
HP1 C29 C30 C31 109.470 3.000
HP1 H301 C30 H302 107.900 3.000
HP1 H301 C30 C31 109.470 3.000
HP1 H302 C30 C31 109.470 3.000
HP1 C30 C31 O5 120.500 3.000
HP1 C30 C31 N6 116.500 3.000
HP1 O5 C31 N6 123.000 3.000
HP1 C31 N6 HN6 120.000 3.000
HP1 C31 N6 C18 121.500 3.000
HP1 HN6 N6 C18 118.500 3.000
HP1 N6 C18 H181 109.470 3.000
HP1 N6 C18 H182 109.470 3.000
HP1 N6 C18 C19 112.000 3.000
HP1 H181 C18 H182 107.900 3.000
HP1 H181 C18 C19 109.470 3.000
HP1 H182 C18 C19 109.470 3.000
HP1 C18 C19 H191 109.470 3.000
HP1 C18 C19 H192 109.470 3.000
HP1 C18 C19 C20 111.000 3.000
HP1 H191 C19 H192 107.900 3.000
HP1 H191 C19 C20 109.470 3.000
HP1 H192 C19 C20 109.470 3.000
HP1 C19 C20 H201 109.470 3.000
HP1 C19 C20 H202 109.470 3.000
HP1 C19 C20 N7 109.470 3.000
HP1 H201 C20 H202 107.900 3.000
HP1 H201 C20 N7 109.470 3.000
HP1 H202 C20 N7 109.470 3.000
HP1 C20 N7 C22 109.470 3.000
HP1 C20 N7 C21 109.470 3.000
HP1 C22 N7 C21 109.470 3.000
HP1 N7 C22 H223 109.470 3.000
HP1 N7 C22 H222 109.470 3.000
HP1 N7 C22 H221 109.470 3.000
HP1 H223 C22 H222 109.470 3.000
HP1 H223 C22 H221 109.470 3.000
HP1 H222 C22 H221 109.470 3.000
HP1 N7 C21 H213 109.470 3.000
HP1 N7 C21 H212 109.470 3.000
HP1 N7 C21 H211 109.470 3.000
HP1 H213 C21 H212 109.470 3.000
HP1 H213 C21 H211 109.470 3.000
HP1 H212 C21 H211 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
HP1 CONST_1 O6 C32 C N8 0.000 0.000 0
HP1 CONST_2 C32 C C2 N 0.000 0.000 0
HP1 var_1 C32 C N8 C24 -173.818 20.000 1
HP1 CONST_3 C N8 C24 C25 180.000 0.000 0
HP1 var_2 N8 C24 C25 N10 -0.040 20.000 1
HP1 CONST_4 C24 C25 N9 C27 180.000 0.000 0
HP1 CONST_5 C24 C25 N10 C26 180.000 0.000 0
HP1 CONST_6 C25 N10 C26 C27 0.000 0.000 0
HP1 CONST_7 N10 C26 C27 N9 0.000 0.000 0
HP1 CONST_8 C26 C27 N9 C28 180.000 0.000 0
HP1 var_3 C27 N9 C28 H281 89.994 20.000 1
HP1 CONST_9 O6 C32 C4 C5 0.000 0.000 0
HP1 CONST_10 C32 C4 N C2 0.000 0.000 0
HP1 var_4 C4 N C3 H31 94.121 20.000 1
HP1 CONST_11 C4 N C2 C 0.000 0.000 0
HP1 var_5 C32 C4 C5 N1 4.639 20.000 1
HP1 CONST_12 C4 C5 N1 C6 180.000 0.000 0
HP1 var_6 C5 N1 C6 C8 -179.980 20.000 1
HP1 CONST_13 N1 C6 C8 N3 180.000 0.000 0
HP1 CONST_14 C6 C8 N3 C10 0.000 0.000 0
HP1 var_7 C8 N3 C9 H91 95.273 20.000 1
HP1 CONST_15 C8 N3 C10 C11 180.000 0.000 0
HP1 CONST_16 N3 C10 C1 C6 0.000 0.000 0
HP1 CONST_17 C10 C1 C6 N1 180.000 0.000 0
HP1 var_8 N3 C10 C11 N4 174.687 20.000 1
HP1 CONST_18 C10 C11 N4 C12 180.000 0.000 0
HP1 var_9 C11 N4 C12 C14 179.998 20.000 1
HP1 CONST_19 N4 C12 C13 C16 180.000 0.000 0
HP1 CONST_20 N4 C12 C14 N5 180.000 0.000 0
HP1 CONST_21 C12 C14 N5 C16 0.000 0.000 0
HP1 var_10 C14 N5 C15 H151 95.281 20.000 1
HP1 CONST_22 C14 N5 C16 C23 180.000 0.000 0
HP1 CONST_23 N5 C16 C13 C12 0.000 0.000 0
HP1 var_11 N5 C16 C23 N11 -175.177 20.000 1
HP1 CONST_24 C16 C23 N11 C29 180.000 0.000 0
HP1 var_12 C23 N11 C29 C30 179.995 20.000 3
HP1 var_13 N11 C29 C30 C31 179.995 20.000 3
HP1 var_14 C29 C30 C31 N6 -179.996 20.000 3
HP1 CONST_25 C30 C31 N6 C18 180.000 0.000 0
HP1 var_15 C31 N6 C18 C19 179.996 20.000 3
HP1 var_16 N6 C18 C19 C20 179.999 20.000 3
HP1 var_17 C18 C19 C20 N7 -179.971 20.000 3
HP1 var_18 C19 C20 N7 C21 76.187 20.000 1
HP1 var_19 C20 N7 C22 H221 -60.037 20.000 1
HP1 var_20 C20 N7 C21 H211 -66.191 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
HP1 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
HP1 plan-1 C 0.020
HP1 plan-1 C2 0.020
HP1 plan-1 C32 0.020
HP1 plan-1 N8 0.020
HP1 plan-1 C4 0.020
HP1 plan-1 N 0.020
HP1 plan-1 H2 0.020
HP1 plan-1 C5 0.020
HP1 plan-1 O6 0.020
HP1 plan-1 C3 0.020
HP1 plan-1 HN8 0.020
HP1 plan-2 C1 0.020
HP1 plan-2 C6 0.020
HP1 plan-2 C10 0.020
HP1 plan-2 H1 0.020
HP1 plan-2 C8 0.020
HP1 plan-2 N3 0.020
HP1 plan-2 N1 0.020
HP1 plan-2 H8 0.020
HP1 plan-2 C11 0.020
HP1 plan-2 C9 0.020
HP1 plan-2 HN1 0.020
HP1 plan-3 C5 0.020
HP1 plan-3 C4 0.020
HP1 plan-3 O1 0.020
HP1 plan-3 N1 0.020
HP1 plan-3 HN1 0.020
HP1 plan-4 C11 0.020
HP1 plan-4 C10 0.020
HP1 plan-4 O2 0.020
HP1 plan-4 N4 0.020
HP1 plan-4 HN4 0.020
HP1 plan-5 C12 0.020
HP1 plan-5 C13 0.020
HP1 plan-5 C14 0.020
HP1 plan-5 N4 0.020
HP1 plan-5 C16 0.020
HP1 plan-5 N5 0.020
HP1 plan-5 H13 0.020
HP1 plan-5 H14 0.020
HP1 plan-5 C23 0.020
HP1 plan-5 C15 0.020
HP1 plan-5 HN4 0.020
HP1 plan-6 C23 0.020
HP1 plan-6 C16 0.020
HP1 plan-6 O3 0.020
HP1 plan-6 N11 0.020
HP1 plan-6 H11 0.020
HP1 plan-7 C24 0.020
HP1 plan-7 C25 0.020
HP1 plan-7 O4 0.020
HP1 plan-7 N8 0.020
HP1 plan-7 HN8 0.020
HP1 plan-8 C25 0.020
HP1 plan-8 C24 0.020
HP1 plan-8 N9 0.020
HP1 plan-8 N10 0.020
HP1 plan-8 C26 0.020
HP1 plan-8 C27 0.020
HP1 plan-8 H26 0.020
HP1 plan-8 H27 0.020
HP1 plan-8 C28 0.020
HP1 plan-9 C31 0.020
HP1 plan-9 C30 0.020
HP1 plan-9 O5 0.020
HP1 plan-9 N6 0.020
HP1 plan-9 HN6 0.020
HP1 plan-10 N1 0.020
HP1 plan-10 C5 0.020
HP1 plan-10 C6 0.020
HP1 plan-10 HN1 0.020
HP1 plan-11 N4 0.020
HP1 plan-11 C11 0.020
HP1 plan-11 C12 0.020
HP1 plan-11 HN4 0.020
HP1 plan-12 N6 0.020
HP1 plan-12 C18 0.020
HP1 plan-12 C31 0.020
HP1 plan-12 HN6 0.020
HP1 plan-13 N8 0.020
HP1 plan-13 C 0.020
HP1 plan-13 C24 0.020
HP1 plan-13 HN8 0.020
HP1 plan-14 N11 0.020
HP1 plan-14 C23 0.020
HP1 plan-14 C29 0.020
HP1 plan-14 H11 0.020
# ------------------------------------------------------
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