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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
OI1 OI1 '3-(4-HYDROXYBENZYL)-2-[1-({[2-(4-HYD' non-polymer 75 40 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_OI1
#
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
OI1 O4 O O 0.000 0.000 0.000 0.000
OI1 C13 C C 0.000 -0.413 -1.087 -0.343
OI1 N3 N NH1 0.000 -0.518 -1.385 -1.653
OI1 HN3 H H 0.000 -0.863 -2.291 -1.939
OI1 C14 C CH2 0.000 -0.134 -0.396 -2.663
OI1 H141 H H 0.000 0.918 -0.136 -2.534
OI1 H142 H H 0.000 -0.747 0.500 -2.545
OI1 C15 C CH2 0.000 -0.350 -0.982 -4.059
OI1 H151 H H 0.000 -1.402 -1.244 -4.185
OI1 H152 H H 0.000 0.263 -1.879 -4.175
OI1 C16 C CR6 0.000 0.045 0.036 -5.098
OI1 C21 C CR16 0.000 -0.894 0.926 -5.585
OI1 H21 H H 0.000 -1.914 0.887 -5.222
OI1 C20 C CR16 0.000 -0.534 1.863 -6.533
OI1 H20 H H 0.000 -1.269 2.565 -6.907
OI1 C19 C CR6 0.000 0.770 1.904 -7.005
OI1 O5 O OH1 0.000 1.127 2.823 -7.941
OI1 HO5 H H 0.000 0.990 2.452 -8.823
OI1 C18 C CR16 0.000 1.710 1.007 -6.519
OI1 H18 H H 0.000 2.728 1.037 -6.886
OI1 C17 C CR16 0.000 1.345 0.074 -5.567
OI1 H17 H H 0.000 2.078 -0.627 -5.189
OI1 C12 C CH1 0.000 -0.807 -2.105 0.695
OI1 H12 H H 0.000 0.026 -2.803 0.860
OI1 C22 C CH2 0.000 -2.033 -2.881 0.209
OI1 H221 H H 0.000 -1.826 -3.308 -0.774
OI1 H222 H H 0.000 -2.886 -2.204 0.138
OI1 C23 C CH2 0.000 -2.352 -4.004 1.198
OI1 H231 H H 0.000 -2.512 -3.579 2.191
OI1 H232 H H 0.000 -1.515 -4.705 1.233
OI1 C24 C CH3 0.000 -3.615 -4.739 0.746
OI1 H243 H H 0.000 -3.462 -5.152 -0.218
OI1 H242 H H 0.000 -3.838 -5.518 1.430
OI1 H241 H H 0.000 -4.429 -4.060 0.712
OI1 N2 N N 1.000 -1.128 -1.422 1.951
OI1 C8 C CH1 0.000 -1.777 -0.125 1.878
OI1 H8 H H 0.000 -1.159 0.562 1.283
OI1 C7 C CH2 0.000 -3.124 -0.333 1.183
OI1 H71 H H 0.000 -3.717 -1.057 1.746
OI1 H72 H H 0.000 -2.957 -0.710 0.172
OI1 C4 C CR6 0.000 -3.862 0.979 1.115
OI1 C3 C CR16 0.000 -3.590 1.873 0.096
OI1 H3 H H 0.000 -2.846 1.629 -0.653
OI1 C2 C CR16 0.000 -4.265 3.076 0.031
OI1 H2 H H 0.000 -4.051 3.775 -0.768
OI1 C5 C CR16 0.000 -4.815 1.286 2.069
OI1 H5 H H 0.000 -5.034 0.581 2.862
OI1 C6 C CR16 0.000 -5.489 2.490 2.012
OI1 H6 H H 0.000 -6.229 2.733 2.764
OI1 C1 C CR6 0.000 -5.217 3.388 0.990
OI1 O1 O OH1 0.000 -5.883 4.572 0.929
OI1 HO1 H H 0.000 -6.686 4.462 0.401
OI1 C11 C C 0.000 -0.803 -2.026 3.096
OI1 O3 O O -1.000 -0.255 -3.106 3.032
OI1 C10 C CH1 0.000 -1.069 -1.455 4.452
OI1 H10 H H 0.000 -0.126 -1.404 5.014
OI1 C25 C CH2 0.000 -2.058 -2.346 5.207
OI1 H251 H H 0.000 -1.564 -3.287 5.458
OI1 H252 H H 0.000 -2.915 -2.547 4.562
OI1 C26 C CR6 0.000 -2.525 -1.670 6.470
OI1 C31 C CR6 0.000 -2.428 -0.311 6.669
OI1 C32 C CH2 0.000 -1.815 0.612 5.648
OI1 H321 H H 0.000 -0.837 0.951 5.998
OI1 H322 H H 0.000 -2.465 1.476 5.495
OI1 N1 N N 0.000 -1.658 -0.118 4.377
OI1 C9 C C 0.000 -2.015 0.464 3.231
OI1 O2 O O 0.000 -2.519 1.565 3.290
OI1 C30 C CR16 0.000 -2.892 0.247 7.853
OI1 H30 H H 0.000 -2.821 1.317 8.006
OI1 C29 C CR16 0.000 -3.443 -0.549 8.834
OI1 H29 H H 0.000 -3.803 -0.107 9.755
OI1 C28 C CR16 0.000 -3.534 -1.915 8.639
OI1 H28 H H 0.000 -3.964 -2.546 9.407
OI1 C27 C CR16 0.000 -3.077 -2.471 7.462
OI1 H27 H H 0.000 -3.149 -3.541 7.310
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
OI1 O4 n/a C13 START
OI1 C13 O4 C12 .
OI1 N3 C13 C14 .
OI1 HN3 N3 . .
OI1 C14 N3 C15 .
OI1 H141 C14 . .
OI1 H142 C14 . .
OI1 C15 C14 C16 .
OI1 H151 C15 . .
OI1 H152 C15 . .
OI1 C16 C15 C21 .
OI1 C21 C16 C20 .
OI1 H21 C21 . .
OI1 C20 C21 C19 .
OI1 H20 C20 . .
OI1 C19 C20 C18 .
OI1 O5 C19 HO5 .
OI1 HO5 O5 . .
OI1 C18 C19 C17 .
OI1 H18 C18 . .
OI1 C17 C18 H17 .
OI1 H17 C17 . .
OI1 C12 C13 N2 .
OI1 H12 C12 . .
OI1 C22 C12 C23 .
OI1 H221 C22 . .
OI1 H222 C22 . .
OI1 C23 C22 C24 .
OI1 H231 C23 . .
OI1 H232 C23 . .
OI1 C24 C23 H241 .
OI1 H243 C24 . .
OI1 H242 C24 . .
OI1 H241 C24 . .
OI1 N2 C12 C11 .
OI1 C8 N2 C7 .
OI1 H8 C8 . .
OI1 C7 C8 C4 .
OI1 H71 C7 . .
OI1 H72 C7 . .
OI1 C4 C7 C5 .
OI1 C3 C4 C2 .
OI1 H3 C3 . .
OI1 C2 C3 H2 .
OI1 H2 C2 . .
OI1 C5 C4 C6 .
OI1 H5 C5 . .
OI1 C6 C5 C1 .
OI1 H6 C6 . .
OI1 C1 C6 O1 .
OI1 O1 C1 HO1 .
OI1 HO1 O1 . .
OI1 C11 N2 C10 .
OI1 O3 C11 . .
OI1 C10 C11 C25 .
OI1 H10 C10 . .
OI1 C25 C10 C26 .
OI1 H251 C25 . .
OI1 H252 C25 . .
OI1 C26 C25 C31 .
OI1 C31 C26 C30 .
OI1 C32 C31 N1 .
OI1 H321 C32 . .
OI1 H322 C32 . .
OI1 N1 C32 C9 .
OI1 C9 N1 O2 .
OI1 O2 C9 . .
OI1 C30 C31 C29 .
OI1 H30 C30 . .
OI1 C29 C30 C28 .
OI1 H29 C29 . .
OI1 C28 C29 C27 .
OI1 H28 C28 . .
OI1 C27 C28 H27 .
OI1 H27 C27 . END
OI1 C1 C2 . ADD
OI1 C8 C9 . ADD
OI1 N1 C10 . ADD
OI1 C16 C17 . ADD
OI1 C26 C27 . 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
OI1 O1 C1 single 1.362 0.020
OI1 HO1 O1 single 0.967 0.020
OI1 C1 C2 double 1.390 0.020
OI1 C1 C6 single 1.390 0.020
OI1 C2 C3 single 1.390 0.020
OI1 H2 C2 single 1.083 0.020
OI1 C3 C4 double 1.390 0.020
OI1 H3 C3 single 1.083 0.020
OI1 C5 C4 single 1.390 0.020
OI1 C4 C7 single 1.511 0.020
OI1 C6 C5 double 1.390 0.020
OI1 H5 C5 single 1.083 0.020
OI1 H6 C6 single 1.083 0.020
OI1 C7 C8 single 1.524 0.020
OI1 H71 C7 single 1.092 0.020
OI1 H72 C7 single 1.092 0.020
OI1 C8 C9 single 1.500 0.020
OI1 C8 N2 single 1.455 0.020
OI1 H8 C8 single 1.099 0.020
OI1 O2 C9 double 1.220 0.020
OI1 C9 N1 single 1.330 0.020
OI1 N1 C10 single 1.455 0.020
OI1 N1 C32 single 1.455 0.020
OI1 C10 C11 single 1.500 0.020
OI1 C25 C10 single 1.524 0.020
OI1 H10 C10 single 1.099 0.020
OI1 O3 C11 single 1.330 0.020
OI1 C11 N2 double 1.260 0.020
OI1 N2 C12 single 1.455 0.020
OI1 C12 C13 single 1.500 0.020
OI1 C22 C12 single 1.524 0.020
OI1 H12 C12 single 1.099 0.020
OI1 C13 O4 double 1.220 0.020
OI1 N3 C13 single 1.330 0.020
OI1 C14 N3 single 1.450 0.020
OI1 HN3 N3 single 1.010 0.020
OI1 C15 C14 single 1.524 0.020
OI1 H141 C14 single 1.092 0.020
OI1 H142 C14 single 1.092 0.020
OI1 C16 C15 single 1.511 0.020
OI1 H151 C15 single 1.092 0.020
OI1 H152 C15 single 1.092 0.020
OI1 C16 C17 double 1.390 0.020
OI1 C21 C16 single 1.390 0.020
OI1 C17 C18 single 1.390 0.020
OI1 H17 C17 single 1.083 0.020
OI1 C18 C19 double 1.390 0.020
OI1 H18 C18 single 1.083 0.020
OI1 O5 C19 single 1.362 0.020
OI1 C19 C20 single 1.390 0.020
OI1 HO5 O5 single 0.967 0.020
OI1 C20 C21 double 1.390 0.020
OI1 H20 C20 single 1.083 0.020
OI1 H21 C21 single 1.083 0.020
OI1 C23 C22 single 1.524 0.020
OI1 H221 C22 single 1.092 0.020
OI1 H222 C22 single 1.092 0.020
OI1 C24 C23 single 1.513 0.020
OI1 H231 C23 single 1.092 0.020
OI1 H232 C23 single 1.092 0.020
OI1 H241 C24 single 1.059 0.020
OI1 H242 C24 single 1.059 0.020
OI1 H243 C24 single 1.059 0.020
OI1 C26 C25 single 1.511 0.020
OI1 H251 C25 single 1.092 0.020
OI1 H252 C25 single 1.092 0.020
OI1 C26 C27 double 1.390 0.020
OI1 C31 C26 single 1.487 0.020
OI1 C27 C28 single 1.390 0.020
OI1 H27 C27 single 1.083 0.020
OI1 C28 C29 double 1.390 0.020
OI1 H28 C28 single 1.083 0.020
OI1 C29 C30 single 1.390 0.020
OI1 H29 C29 single 1.083 0.020
OI1 C30 C31 double 1.390 0.020
OI1 H30 C30 single 1.083 0.020
OI1 C32 C31 single 1.511 0.020
OI1 H321 C32 single 1.092 0.020
OI1 H322 C32 single 1.092 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
OI1 O4 C13 N3 123.000 3.000
OI1 O4 C13 C12 120.500 3.000
OI1 N3 C13 C12 116.500 3.000
OI1 C13 N3 HN3 120.000 3.000
OI1 C13 N3 C14 121.500 3.000
OI1 HN3 N3 C14 118.500 3.000
OI1 N3 C14 H141 109.470 3.000
OI1 N3 C14 H142 109.470 3.000
OI1 N3 C14 C15 112.000 3.000
OI1 H141 C14 H142 107.900 3.000
OI1 H141 C14 C15 109.470 3.000
OI1 H142 C14 C15 109.470 3.000
OI1 C14 C15 H151 109.470 3.000
OI1 C14 C15 H152 109.470 3.000
OI1 C14 C15 C16 109.470 3.000
OI1 H151 C15 H152 107.900 3.000
OI1 H151 C15 C16 109.470 3.000
OI1 H152 C15 C16 109.470 3.000
OI1 C15 C16 C21 120.000 3.000
OI1 C15 C16 C17 120.000 3.000
OI1 C21 C16 C17 120.000 3.000
OI1 C16 C21 H21 120.000 3.000
OI1 C16 C21 C20 120.000 3.000
OI1 H21 C21 C20 120.000 3.000
OI1 C21 C20 H20 120.000 3.000
OI1 C21 C20 C19 120.000 3.000
OI1 H20 C20 C19 120.000 3.000
OI1 C20 C19 O5 120.000 3.000
OI1 C20 C19 C18 120.000 3.000
OI1 O5 C19 C18 120.000 3.000
OI1 C19 O5 HO5 109.470 3.000
OI1 C19 C18 H18 120.000 3.000
OI1 C19 C18 C17 120.000 3.000
OI1 H18 C18 C17 120.000 3.000
OI1 C18 C17 H17 120.000 3.000
OI1 C18 C17 C16 120.000 3.000
OI1 H17 C17 C16 120.000 3.000
OI1 C13 C12 H12 108.810 3.000
OI1 C13 C12 C22 109.470 3.000
OI1 C13 C12 N2 111.600 3.000
OI1 H12 C12 C22 108.340 3.000
OI1 H12 C12 N2 109.470 3.000
OI1 C22 C12 N2 105.000 3.000
OI1 C12 C22 H221 109.470 3.000
OI1 C12 C22 H222 109.470 3.000
OI1 C12 C22 C23 111.000 3.000
OI1 H221 C22 H222 107.900 3.000
OI1 H221 C22 C23 109.470 3.000
OI1 H222 C22 C23 109.470 3.000
OI1 C22 C23 H231 109.470 3.000
OI1 C22 C23 H232 109.470 3.000
OI1 C22 C23 C24 111.000 3.000
OI1 H231 C23 H232 107.900 3.000
OI1 H231 C23 C24 109.470 3.000
OI1 H232 C23 C24 109.470 3.000
OI1 C23 C24 H243 109.470 3.000
OI1 C23 C24 H242 109.470 3.000
OI1 C23 C24 H241 109.470 3.000
OI1 H243 C24 H242 109.470 3.000
OI1 H243 C24 H241 109.470 3.000
OI1 H242 C24 H241 109.470 3.000
OI1 C12 N2 C8 120.000 3.000
OI1 C12 N2 C11 121.000 3.000
OI1 C8 N2 C11 121.000 3.000
OI1 N2 C8 H8 109.470 3.000
OI1 N2 C8 C7 105.000 3.000
OI1 N2 C8 C9 111.600 3.000
OI1 H8 C8 C7 108.340 3.000
OI1 H8 C8 C9 108.810 3.000
OI1 C7 C8 C9 109.470 3.000
OI1 C8 C7 H71 109.470 3.000
OI1 C8 C7 H72 109.470 3.000
OI1 C8 C7 C4 109.470 3.000
OI1 H71 C7 H72 107.900 3.000
OI1 H71 C7 C4 109.470 3.000
OI1 H72 C7 C4 109.470 3.000
OI1 C7 C4 C3 120.000 3.000
OI1 C7 C4 C5 120.000 3.000
OI1 C3 C4 C5 120.000 3.000
OI1 C4 C3 H3 120.000 3.000
OI1 C4 C3 C2 120.000 3.000
OI1 H3 C3 C2 120.000 3.000
OI1 C3 C2 H2 120.000 3.000
OI1 C3 C2 C1 120.000 3.000
OI1 H2 C2 C1 120.000 3.000
OI1 C4 C5 H5 120.000 3.000
OI1 C4 C5 C6 120.000 3.000
OI1 H5 C5 C6 120.000 3.000
OI1 C5 C6 H6 120.000 3.000
OI1 C5 C6 C1 120.000 3.000
OI1 H6 C6 C1 120.000 3.000
OI1 C6 C1 O1 120.000 3.000
OI1 C6 C1 C2 120.000 3.000
OI1 O1 C1 C2 120.000 3.000
OI1 C1 O1 HO1 109.470 3.000
OI1 N2 C11 O3 123.000 3.000
OI1 N2 C11 C10 116.500 3.000
OI1 O3 C11 C10 120.500 3.000
OI1 C11 C10 H10 108.810 3.000
OI1 C11 C10 C25 109.470 3.000
OI1 C11 C10 N1 111.600 3.000
OI1 H10 C10 C25 108.340 3.000
OI1 H10 C10 N1 109.470 3.000
OI1 C25 C10 N1 105.000 3.000
OI1 C10 C25 H251 109.470 3.000
OI1 C10 C25 H252 109.470 3.000
OI1 C10 C25 C26 109.470 3.000
OI1 H251 C25 H252 107.900 3.000
OI1 H251 C25 C26 109.470 3.000
OI1 H252 C25 C26 109.470 3.000
OI1 C25 C26 C31 120.000 3.000
OI1 C25 C26 C27 120.000 3.000
OI1 C31 C26 C27 120.000 3.000
OI1 C26 C31 C32 120.000 3.000
OI1 C26 C31 C30 120.000 3.000
OI1 C32 C31 C30 120.000 3.000
OI1 C31 C32 H321 109.470 3.000
OI1 C31 C32 H322 109.470 3.000
OI1 C31 C32 N1 109.470 3.000
OI1 H321 C32 H322 107.900 3.000
OI1 H321 C32 N1 109.470 3.000
OI1 H322 C32 N1 109.470 3.000
OI1 C32 N1 C9 127.000 3.000
OI1 C32 N1 C10 112.000 3.000
OI1 C9 N1 C10 121.000 3.000
OI1 N1 C9 O2 123.000 3.000
OI1 N1 C9 C8 116.500 3.000
OI1 O2 C9 C8 120.500 3.000
OI1 C31 C30 H30 120.000 3.000
OI1 C31 C30 C29 120.000 3.000
OI1 H30 C30 C29 120.000 3.000
OI1 C30 C29 H29 120.000 3.000
OI1 C30 C29 C28 120.000 3.000
OI1 H29 C29 C28 120.000 3.000
OI1 C29 C28 H28 120.000 3.000
OI1 C29 C28 C27 120.000 3.000
OI1 H28 C28 C27 120.000 3.000
OI1 C28 C27 H27 120.000 3.000
OI1 C28 C27 C26 120.000 3.000
OI1 H27 C27 C26 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
OI1 CONST_1 O4 C13 N3 C14 0.000 0.000 0
OI1 var_1 C13 N3 C14 C15 -179.991 20.000 3
OI1 var_2 N3 C14 C15 C16 179.965 20.000 3
OI1 var_3 C14 C15 C16 C21 -90.285 20.000 2
OI1 CONST_2 C15 C16 C17 C18 180.000 0.000 0
OI1 CONST_3 C15 C16 C21 C20 180.000 0.000 0
OI1 CONST_4 C16 C21 C20 C19 0.000 0.000 0
OI1 CONST_5 C21 C20 C19 C18 0.000 0.000 0
OI1 var_4 C20 C19 O5 HO5 -89.960 20.000 1
OI1 CONST_6 C20 C19 C18 C17 0.000 0.000 0
OI1 CONST_7 C19 C18 C17 C16 0.000 0.000 0
OI1 var_5 O4 C13 C12 N2 22.832 20.000 3
OI1 var_6 C13 C12 C22 C23 174.526 20.000 3
OI1 var_7 C12 C22 C23 C24 177.387 20.000 3
OI1 var_8 C22 C23 C24 H241 -60.051 20.000 3
OI1 var_9 C13 C12 N2 C11 -144.413 20.000 3
OI1 var_10 C12 N2 C8 C7 60.000 20.000 3
OI1 var_11 N2 C8 C9 N1 0.000 20.000 3
OI1 var_12 N2 C8 C7 C4 178.350 20.000 3
OI1 var_13 C8 C7 C4 C5 -96.796 20.000 2
OI1 CONST_8 C7 C4 C3 C2 180.000 0.000 0
OI1 CONST_9 C4 C3 C2 C1 0.000 0.000 0
OI1 CONST_10 C7 C4 C5 C6 180.000 0.000 0
OI1 CONST_11 C4 C5 C6 C1 0.000 0.000 0
OI1 CONST_12 C5 C6 C1 O1 180.000 0.000 0
OI1 CONST_13 C6 C1 C2 C3 0.000 0.000 0
OI1 var_14 C6 C1 O1 HO1 -90.011 20.000 1
OI1 CONST_14 C12 N2 C11 C10 180.000 0.000 0
OI1 var_15 N2 C11 C10 C25 120.000 20.000 3
OI1 var_16 C11 C10 C25 C26 180.000 20.000 3
OI1 var_17 C10 C25 C26 C31 30.000 20.000 2
OI1 CONST_15 C25 C26 C27 C28 180.000 0.000 0
OI1 CONST_16 C25 C26 C31 C30 180.000 0.000 0
OI1 var_18 C26 C31 C32 N1 0.000 20.000 2
OI1 var_19 C31 C32 N1 C9 120.000 20.000 1
OI1 var_20 C32 N1 C10 C11 180.000 20.000 3
OI1 CONST_17 C32 N1 C9 O2 0.000 0.000 0
OI1 CONST_18 C26 C31 C30 C29 0.000 0.000 0
OI1 CONST_19 C31 C30 C29 C28 0.000 0.000 0
OI1 CONST_20 C30 C29 C28 C27 0.000 0.000 0
OI1 CONST_21 C29 C28 C27 C26 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
OI1 chir_01 C8 C7 C9 N2 negativ
OI1 chir_02 C10 N1 C11 C25 positiv
OI1 chir_03 C12 N2 C13 C22 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
OI1 plan-1 C1 0.020
OI1 plan-1 O1 0.020
OI1 plan-1 C2 0.020
OI1 plan-1 C6 0.020
OI1 plan-1 C3 0.020
OI1 plan-1 C4 0.020
OI1 plan-1 C5 0.020
OI1 plan-1 H2 0.020
OI1 plan-1 H3 0.020
OI1 plan-1 C7 0.020
OI1 plan-1 H5 0.020
OI1 plan-1 H6 0.020
OI1 plan-2 C9 0.020
OI1 plan-2 C8 0.020
OI1 plan-2 O2 0.020
OI1 plan-2 N1 0.020
OI1 plan-3 N1 0.020
OI1 plan-3 C9 0.020
OI1 plan-3 C10 0.020
OI1 plan-3 C32 0.020
OI1 plan-4 C11 0.020
OI1 plan-4 C10 0.020
OI1 plan-4 O3 0.020
OI1 plan-4 N2 0.020
OI1 plan-5 N2 0.020
OI1 plan-5 C8 0.020
OI1 plan-5 C11 0.020
OI1 plan-5 C12 0.020
OI1 plan-6 C13 0.020
OI1 plan-6 C12 0.020
OI1 plan-6 O4 0.020
OI1 plan-6 N3 0.020
OI1 plan-6 HN3 0.020
OI1 plan-7 N3 0.020
OI1 plan-7 C13 0.020
OI1 plan-7 C14 0.020
OI1 plan-7 HN3 0.020
OI1 plan-8 C16 0.020
OI1 plan-8 C15 0.020
OI1 plan-8 C17 0.020
OI1 plan-8 C21 0.020
OI1 plan-8 C18 0.020
OI1 plan-8 C19 0.020
OI1 plan-8 C20 0.020
OI1 plan-8 H17 0.020
OI1 plan-8 H18 0.020
OI1 plan-8 O5 0.020
OI1 plan-8 H20 0.020
OI1 plan-8 H21 0.020
OI1 plan-9 C26 0.020
OI1 plan-9 C25 0.020
OI1 plan-9 C27 0.020
OI1 plan-9 C31 0.020
OI1 plan-9 C28 0.020
OI1 plan-9 C29 0.020
OI1 plan-9 C30 0.020
OI1 plan-9 H27 0.020
OI1 plan-9 H28 0.020
OI1 plan-9 H29 0.020
OI1 plan-9 H30 0.020
OI1 plan-9 C32 0.020
# ------------------------------------------------------
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