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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
LIX LIX 'N-[2-({2-AMINO-6-ETHYL-5-[4-(3-METHO' non-polymer 82 44 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LIX
#
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
LIX O3 O O 0.000 0.000 0.000 0.000
LIX C15 C C 0.000 -0.962 0.056 0.769
LIX C14 C CT 0.000 -0.976 -0.744 2.081
LIX C13 C CH3 0.000 -0.326 0.106 3.186
LIX H133 H H 0.000 -0.838 -0.048 4.101
LIX H132 H H 0.000 0.689 -0.176 3.301
LIX H131 H H 0.000 -0.378 1.132 2.924
LIX C22 C CH3 0.000 -0.150 -2.025 1.898
LIX H223 H H 0.000 -0.286 -2.659 2.736
LIX H222 H H 0.000 -0.467 -2.530 1.021
LIX H221 H H 0.000 0.877 -1.777 1.808
LIX O2 O O2 0.000 -2.258 -1.175 2.517
LIX C9 C CR6 0.000 -3.257 -0.259 2.365
LIX C8 C CR16 0.000 -4.386 -0.442 3.169
LIX H8 H H 0.000 -4.423 -1.267 3.870
LIX C10 C CR6 0.000 -3.198 0.784 1.436
LIX N5 N N 0.000 -2.059 0.897 0.591
LIX C16 C CH2 0.000 -2.068 1.857 -0.507
LIX H161 H H 0.000 -3.061 1.839 -0.961
LIX H162 H H 0.000 -1.327 1.534 -1.241
LIX C17 C CH2 0.000 -1.745 3.272 -0.046
LIX H171 H H 0.000 -0.751 3.257 0.406
LIX H172 H H 0.000 -2.482 3.553 0.709
LIX C18 C CH2 0.000 -1.771 4.284 -1.185
LIX H181 H H 0.000 -2.768 4.315 -1.630
LIX H182 H H 0.000 -1.042 4.001 -1.947
LIX O1 O O2 0.000 -1.442 5.567 -0.666
LIX C19 C CH3 0.000 -1.473 6.564 -1.677
LIX H193 H H 0.000 -1.938 6.171 -2.543
LIX H192 H H 0.000 -2.021 7.400 -1.330
LIX H191 H H 0.000 -0.484 6.860 -1.910
LIX C11 C CR16 0.000 -4.294 1.656 1.343
LIX H11 H H 0.000 -4.270 2.472 0.632
LIX C12 C CR6 0.000 -5.416 1.484 2.159
LIX C7 C CR16 0.000 -5.464 0.434 3.070
LIX H7 H H 0.000 -6.335 0.298 3.699
LIX C4 C CR6 0.000 -6.528 2.405 2.062
LIX C3 C CR6 0.000 -7.582 2.183 1.197
LIX C5 C CH2 0.000 -7.615 0.974 0.318
LIX H51 H H 0.000 -8.660 0.696 0.165
LIX H52 H H 0.000 -7.097 0.165 0.837
LIX C6 C CH3 0.000 -6.951 1.222 -1.031
LIX H63 H H 0.000 -5.936 1.493 -0.883
LIX H62 H H 0.000 -6.997 0.341 -1.618
LIX H61 H H 0.000 -7.453 2.007 -1.536
LIX N2 N NRD6 0.000 -8.639 3.013 1.073
LIX C2 C CR6 0.000 -8.602 4.101 1.866
LIX N4 N NH2 0.000 -9.691 4.994 1.764
LIX HN42 H H 0.000 -9.649 5.925 2.180
LIX HN41 H H 0.000 -10.545 4.729 1.271
LIX N1 N NRD6 0.000 -7.636 4.429 2.746
LIX C1 C CR6 0.000 -6.611 3.556 2.818
LIX N3 N NH1 0.000 -5.565 3.850 3.729
LIX HN3 H H 0.000 -4.959 3.100 4.030
LIX C20 C CH2 0.000 -5.334 5.163 4.237
LIX H201 H H 0.000 -6.087 5.368 5.000
LIX H202 H H 0.000 -5.450 5.870 3.413
LIX C21 C CH2 0.000 -3.947 5.307 4.839
LIX H211 H H 0.000 -3.855 4.590 5.658
LIX H212 H H 0.000 -3.851 6.321 5.234
LIX N6 N NH1 0.000 -2.911 5.068 3.871
LIX HN6 H H 0.000 -3.089 4.440 3.100
LIX S1 S ST 0.000 -1.375 5.833 4.003
LIX O5 O OS 0.000 -1.578 7.265 4.113
LIX O4 O OS 0.000 -0.465 5.300 3.006
LIX C30 C CR6 0.000 -0.825 5.237 5.574
LIX C29 C CR16 0.000 -1.134 5.957 6.715
LIX H29 H H 0.000 -1.706 6.874 6.640
LIX C25 C CR66 0.000 -0.706 5.498 7.970
LIX C31 C CR16 0.000 -0.098 4.065 5.633
LIX H31 H H 0.000 0.132 3.517 4.727
LIX C32 C CR16 0.000 0.336 3.593 6.871
LIX H32 H H 0.000 0.906 2.673 6.925
LIX C26 C CR66 0.000 0.040 4.298 8.050
LIX C27 C CR16 0.000 0.469 3.837 9.306
LIX H27 H H 0.000 1.040 2.919 9.374
LIX C28 C CR16 0.000 0.166 4.550 10.466
LIX H28 H H 0.000 0.503 4.185 11.429
LIX C23 C CR16 0.000 -0.567 5.730 10.388
LIX H23 H H 0.000 -0.801 6.282 11.290
LIX C24 C CR16 0.000 -1.001 6.202 9.149
LIX H24 H H 0.000 -1.571 7.121 9.096
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
LIX O3 n/a C15 START
LIX C15 O3 C14 .
LIX C14 C15 O2 .
LIX C13 C14 H131 .
LIX H133 C13 . .
LIX H132 C13 . .
LIX H131 C13 . .
LIX C22 C14 H221 .
LIX H223 C22 . .
LIX H222 C22 . .
LIX H221 C22 . .
LIX O2 C14 C9 .
LIX C9 O2 C10 .
LIX C8 C9 H8 .
LIX H8 C8 . .
LIX C10 C9 C11 .
LIX N5 C10 C16 .
LIX C16 N5 C17 .
LIX H161 C16 . .
LIX H162 C16 . .
LIX C17 C16 C18 .
LIX H171 C17 . .
LIX H172 C17 . .
LIX C18 C17 O1 .
LIX H181 C18 . .
LIX H182 C18 . .
LIX O1 C18 C19 .
LIX C19 O1 H191 .
LIX H193 C19 . .
LIX H192 C19 . .
LIX H191 C19 . .
LIX C11 C10 C12 .
LIX H11 C11 . .
LIX C12 C11 C4 .
LIX C7 C12 H7 .
LIX H7 C7 . .
LIX C4 C12 C1 .
LIX C3 C4 N2 .
LIX C5 C3 C6 .
LIX H51 C5 . .
LIX H52 C5 . .
LIX C6 C5 H61 .
LIX H63 C6 . .
LIX H62 C6 . .
LIX H61 C6 . .
LIX N2 C3 C2 .
LIX C2 N2 N1 .
LIX N4 C2 HN41 .
LIX HN42 N4 . .
LIX HN41 N4 . .
LIX N1 C2 . .
LIX C1 C4 N3 .
LIX N3 C1 C20 .
LIX HN3 N3 . .
LIX C20 N3 C21 .
LIX H201 C20 . .
LIX H202 C20 . .
LIX C21 C20 N6 .
LIX H211 C21 . .
LIX H212 C21 . .
LIX N6 C21 S1 .
LIX HN6 N6 . .
LIX S1 N6 C30 .
LIX O5 S1 . .
LIX O4 S1 . .
LIX C30 S1 C31 .
LIX C29 C30 C25 .
LIX H29 C29 . .
LIX C25 C29 . .
LIX C31 C30 C32 .
LIX H31 C31 . .
LIX C32 C31 C26 .
LIX H32 C32 . .
LIX C26 C32 C27 .
LIX C27 C26 C28 .
LIX H27 C27 . .
LIX C28 C27 C23 .
LIX H28 C28 . .
LIX C23 C28 C24 .
LIX H23 C23 . .
LIX C24 C23 H24 .
LIX H24 C24 . END
LIX N1 C1 . ADD
LIX C7 C8 . ADD
LIX C15 N5 . ADD
LIX C24 C25 . ADD
LIX C26 C25 . 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
LIX N1 C1 double 1.350 0.020
LIX N1 C2 single 1.350 0.020
LIX N3 C1 single 1.350 0.020
LIX C20 N3 single 1.450 0.020
LIX HN3 N3 single 1.010 0.020
LIX C4 C12 single 1.487 0.020
LIX C3 C4 double 1.487 0.020
LIX C1 C4 single 1.487 0.020
LIX C6 C5 single 1.513 0.020
LIX C5 C3 single 1.511 0.020
LIX H51 C5 single 1.092 0.020
LIX H52 C5 single 1.092 0.020
LIX H61 C6 single 1.059 0.020
LIX H62 C6 single 1.059 0.020
LIX H63 C6 single 1.059 0.020
LIX C7 C8 double 1.390 0.020
LIX C7 C12 single 1.390 0.020
LIX H7 C7 single 1.083 0.020
LIX C8 C9 single 1.390 0.020
LIX H8 C8 single 1.083 0.020
LIX N5 C10 single 1.400 0.020
LIX C10 C9 double 1.487 0.020
LIX C11 C10 single 1.390 0.020
LIX C13 C14 single 1.524 0.020
LIX H131 C13 single 1.059 0.020
LIX H132 C13 single 1.059 0.020
LIX H133 C13 single 1.059 0.020
LIX C15 O3 double 1.220 0.020
LIX C14 C15 single 1.507 0.020
LIX C15 N5 single 1.330 0.020
LIX C18 C17 single 1.524 0.020
LIX C17 C16 single 1.524 0.020
LIX H171 C17 single 1.092 0.020
LIX H172 C17 single 1.092 0.020
LIX C21 C20 single 1.524 0.020
LIX H201 C20 single 1.092 0.020
LIX H202 C20 single 1.092 0.020
LIX N6 C21 single 1.450 0.020
LIX H211 C21 single 1.092 0.020
LIX H212 C21 single 1.092 0.020
LIX C22 C14 single 1.524 0.020
LIX H221 C22 single 1.059 0.020
LIX H222 C22 single 1.059 0.020
LIX H223 C22 single 1.059 0.020
LIX C24 C25 double 1.390 0.020
LIX C24 C23 single 1.390 0.020
LIX H24 C24 single 1.083 0.020
LIX C26 C32 single 1.390 0.020
LIX C27 C26 double 1.390 0.020
LIX C26 C25 single 1.490 0.020
LIX C28 C27 single 1.390 0.020
LIX C23 C28 double 1.390 0.020
LIX H28 C28 single 1.083 0.020
LIX O5 S1 double 1.436 0.020
LIX O4 S1 double 1.436 0.020
LIX C30 S1 single 1.595 0.020
LIX S1 N6 single 1.600 0.020
LIX C31 C30 single 1.390 0.020
LIX C29 C30 double 1.390 0.020
LIX C25 C29 single 1.390 0.020
LIX H29 C29 single 1.083 0.020
LIX C32 C31 double 1.390 0.020
LIX H31 C31 single 1.083 0.020
LIX H32 C32 single 1.083 0.020
LIX H27 C27 single 1.083 0.020
LIX H23 C23 single 1.083 0.020
LIX HN6 N6 single 1.010 0.020
LIX N2 C3 single 1.350 0.020
LIX C2 N2 double 1.350 0.020
LIX N4 C2 single 1.355 0.020
LIX HN41 N4 single 1.010 0.020
LIX HN42 N4 single 1.010 0.020
LIX C12 C11 double 1.390 0.020
LIX H11 C11 single 1.083 0.020
LIX C16 N5 single 1.455 0.020
LIX H161 C16 single 1.092 0.020
LIX H162 C16 single 1.092 0.020
LIX O1 C18 single 1.426 0.020
LIX H181 C18 single 1.092 0.020
LIX H182 C18 single 1.092 0.020
LIX C19 O1 single 1.426 0.020
LIX H191 C19 single 1.059 0.020
LIX H192 C19 single 1.059 0.020
LIX H193 C19 single 1.059 0.020
LIX O2 C14 single 1.426 0.020
LIX C9 O2 single 1.370 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
LIX O3 C15 C14 120.500 3.000
LIX O3 C15 N5 123.000 3.000
LIX C14 C15 N5 116.500 3.000
LIX C15 C14 C13 109.470 3.000
LIX C15 C14 C22 109.470 3.000
LIX C15 C14 O2 109.470 3.000
LIX C13 C14 C22 111.000 3.000
LIX C13 C14 O2 109.470 3.000
LIX C22 C14 O2 109.470 3.000
LIX C14 C13 H133 109.470 3.000
LIX C14 C13 H132 109.470 3.000
LIX C14 C13 H131 109.470 3.000
LIX H133 C13 H132 109.470 3.000
LIX H133 C13 H131 109.470 3.000
LIX H132 C13 H131 109.470 3.000
LIX C14 C22 H223 109.470 3.000
LIX C14 C22 H222 109.470 3.000
LIX C14 C22 H221 109.470 3.000
LIX H223 C22 H222 109.470 3.000
LIX H223 C22 H221 109.470 3.000
LIX H222 C22 H221 109.470 3.000
LIX C14 O2 C9 120.000 3.000
LIX O2 C9 C8 120.000 3.000
LIX O2 C9 C10 120.000 3.000
LIX C8 C9 C10 120.000 3.000
LIX C9 C8 H8 120.000 3.000
LIX C9 C8 C7 120.000 3.000
LIX H8 C8 C7 120.000 3.000
LIX C9 C10 N5 120.000 3.000
LIX C9 C10 C11 120.000 3.000
LIX N5 C10 C11 120.000 3.000
LIX C10 N5 C16 120.000 3.000
LIX C10 N5 C15 120.000 3.000
LIX C16 N5 C15 127.000 3.000
LIX N5 C16 H161 109.470 3.000
LIX N5 C16 H162 109.470 3.000
LIX N5 C16 C17 105.000 3.000
LIX H161 C16 H162 107.900 3.000
LIX H161 C16 C17 109.470 3.000
LIX H162 C16 C17 109.470 3.000
LIX C16 C17 H171 109.470 3.000
LIX C16 C17 H172 109.470 3.000
LIX C16 C17 C18 111.000 3.000
LIX H171 C17 H172 107.900 3.000
LIX H171 C17 C18 109.470 3.000
LIX H172 C17 C18 109.470 3.000
LIX C17 C18 H181 109.470 3.000
LIX C17 C18 H182 109.470 3.000
LIX C17 C18 O1 109.470 3.000
LIX H181 C18 H182 107.900 3.000
LIX H181 C18 O1 109.470 3.000
LIX H182 C18 O1 109.470 3.000
LIX C18 O1 C19 111.800 3.000
LIX O1 C19 H193 109.470 3.000
LIX O1 C19 H192 109.470 3.000
LIX O1 C19 H191 109.470 3.000
LIX H193 C19 H192 109.470 3.000
LIX H193 C19 H191 109.470 3.000
LIX H192 C19 H191 109.470 3.000
LIX C10 C11 H11 120.000 3.000
LIX C10 C11 C12 120.000 3.000
LIX H11 C11 C12 120.000 3.000
LIX C11 C12 C7 120.000 3.000
LIX C11 C12 C4 120.000 3.000
LIX C7 C12 C4 120.000 3.000
LIX C12 C7 H7 120.000 3.000
LIX C12 C7 C8 120.000 3.000
LIX H7 C7 C8 120.000 3.000
LIX C12 C4 C3 120.000 3.000
LIX C12 C4 C1 120.000 3.000
LIX C3 C4 C1 120.000 3.000
LIX C4 C3 C5 120.000 3.000
LIX C4 C3 N2 120.000 3.000
LIX C5 C3 N2 120.000 3.000
LIX C3 C5 H51 109.470 3.000
LIX C3 C5 H52 109.470 3.000
LIX C3 C5 C6 109.500 3.000
LIX H51 C5 H52 107.900 3.000
LIX H51 C5 C6 109.470 3.000
LIX H52 C5 C6 109.470 3.000
LIX C5 C6 H63 109.470 3.000
LIX C5 C6 H62 109.470 3.000
LIX C5 C6 H61 109.470 3.000
LIX H63 C6 H62 109.470 3.000
LIX H63 C6 H61 109.470 3.000
LIX H62 C6 H61 109.470 3.000
LIX C3 N2 C2 120.000 3.000
LIX N2 C2 N4 120.000 3.000
LIX N2 C2 N1 120.000 3.000
LIX N4 C2 N1 120.000 3.000
LIX C2 N4 HN42 120.000 3.000
LIX C2 N4 HN41 120.000 3.000
LIX HN42 N4 HN41 120.000 3.000
LIX C2 N1 C1 120.000 3.000
LIX C4 C1 N3 120.000 3.000
LIX C4 C1 N1 120.000 3.000
LIX N3 C1 N1 120.000 3.000
LIX C1 N3 HN3 120.000 3.000
LIX C1 N3 C20 120.000 3.000
LIX HN3 N3 C20 118.500 3.000
LIX N3 C20 H201 109.470 3.000
LIX N3 C20 H202 109.470 3.000
LIX N3 C20 C21 112.000 3.000
LIX H201 C20 H202 107.900 3.000
LIX H201 C20 C21 109.470 3.000
LIX H202 C20 C21 109.470 3.000
LIX C20 C21 H211 109.470 3.000
LIX C20 C21 H212 109.470 3.000
LIX C20 C21 N6 112.000 3.000
LIX H211 C21 H212 107.900 3.000
LIX H211 C21 N6 109.470 3.000
LIX H212 C21 N6 109.470 3.000
LIX C21 N6 HN6 118.500 3.000
LIX C21 N6 S1 120.000 3.000
LIX HN6 N6 S1 120.000 3.000
LIX N6 S1 O5 109.500 3.000
LIX N6 S1 O4 109.500 3.000
LIX N6 S1 C30 109.500 3.000
LIX O5 S1 O4 109.500 3.000
LIX O5 S1 C30 109.500 3.000
LIX O4 S1 C30 109.500 3.000
LIX S1 C30 C29 120.000 3.000
LIX S1 C30 C31 120.000 3.000
LIX C29 C30 C31 120.000 3.000
LIX C30 C29 H29 120.000 3.000
LIX C30 C29 C25 120.000 3.000
LIX H29 C29 C25 120.000 3.000
LIX C29 C25 C24 120.000 3.000
LIX C29 C25 C26 120.000 3.000
LIX C24 C25 C26 120.000 3.000
LIX C30 C31 H31 120.000 3.000
LIX C30 C31 C32 120.000 3.000
LIX H31 C31 C32 120.000 3.000
LIX C31 C32 H32 120.000 3.000
LIX C31 C32 C26 120.000 3.000
LIX H32 C32 C26 120.000 3.000
LIX C32 C26 C27 120.000 3.000
LIX C32 C26 C25 120.000 3.000
LIX C27 C26 C25 120.000 3.000
LIX C26 C27 H27 120.000 3.000
LIX C26 C27 C28 120.000 3.000
LIX H27 C27 C28 120.000 3.000
LIX C27 C28 H28 120.000 3.000
LIX C27 C28 C23 120.000 3.000
LIX H28 C28 C23 120.000 3.000
LIX C28 C23 H23 120.000 3.000
LIX C28 C23 C24 120.000 3.000
LIX H23 C23 C24 120.000 3.000
LIX C23 C24 H24 120.000 3.000
LIX C23 C24 C25 120.000 3.000
LIX H24 C24 C25 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
LIX CONST_1 O3 C15 N5 C10 180.000 0.000 0
LIX var_1 O3 C15 C14 O2 -150.000 20.000 1
LIX var_2 C15 C14 C13 H131 22.682 20.000 1
LIX var_3 C15 C14 C22 H221 69.439 20.000 1
LIX var_4 C15 C14 O2 C9 -30.000 20.000 1
LIX var_5 C14 O2 C9 C10 30.000 20.000 1
LIX CONST_2 O2 C9 C8 C7 180.000 0.000 0
LIX CONST_3 O2 C9 C10 C11 180.000 0.000 0
LIX var_6 C9 C10 N5 C16 180.000 20.000 1
LIX var_7 C10 N5 C16 C17 81.024 20.000 1
LIX var_8 N5 C16 C17 C18 -179.204 20.000 3
LIX var_9 C16 C17 C18 O1 -179.254 20.000 3
LIX var_10 C17 C18 O1 C19 -178.905 20.000 1
LIX var_11 C18 O1 C19 H191 -107.649 20.000 1
LIX CONST_4 C9 C10 C11 C12 0.000 0.000 0
LIX CONST_5 C10 C11 C12 C4 180.000 0.000 0
LIX CONST_6 C11 C12 C7 C8 0.000 0.000 0
LIX CONST_7 C12 C7 C8 C9 0.000 0.000 0
LIX CONST_8 C11 C12 C4 C1 0.000 0.000 0
LIX CONST_9 C12 C4 C3 N2 180.000 0.000 0
LIX var_12 C4 C3 C5 C6 -89.982 20.000 2
LIX var_13 C3 C5 C6 H61 -60.073 20.000 3
LIX CONST_10 C4 C3 N2 C2 0.000 0.000 0
LIX CONST_11 C3 N2 C2 N1 0.000 0.000 0
LIX CONST_12 N2 C2 N4 HN41 12.717 0.000 0
LIX CONST_13 N2 C2 N1 C1 0.000 0.000 0
LIX CONST_14 C2 N1 C1 C4 0.000 0.000 0
LIX CONST_15 C12 C4 C1 N3 0.000 0.000 0
LIX var_14 C4 C1 N3 C20 159.995 20.000 1
LIX var_15 C1 N3 C20 C21 -162.745 20.000 3
LIX var_16 N3 C20 C21 N6 60.926 20.000 3
LIX var_17 C20 C21 N6 S1 150.968 20.000 3
LIX var_18 C21 N6 S1 C30 59.986 20.000 1
LIX var_19 N6 S1 C30 C31 89.999 20.000 1
LIX CONST_16 S1 C30 C29 C25 180.000 0.000 0
LIX CONST_17 C30 C29 C25 C24 180.000 0.000 0
LIX CONST_18 S1 C30 C31 C32 180.000 0.000 0
LIX CONST_19 C30 C31 C32 C26 0.000 0.000 0
LIX CONST_20 C31 C32 C26 C27 180.000 0.000 0
LIX CONST_21 C32 C26 C25 C29 0.000 0.000 0
LIX CONST_22 C32 C26 C27 C28 180.000 0.000 0
LIX CONST_23 C26 C27 C28 C23 0.000 0.000 0
LIX CONST_24 C27 C28 C23 C24 0.000 0.000 0
LIX CONST_25 C28 C23 C24 C25 0.000 0.000 0
LIX CONST_26 C23 C24 C25 C29 180.000 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
LIX chir_01 S1 O5 O4 C30 negativ
LIX chir_02 C14 C13 C15 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
LIX plan-1 N1 0.020
LIX plan-1 C1 0.020
LIX plan-1 C2 0.020
LIX plan-1 C4 0.020
LIX plan-1 C3 0.020
LIX plan-1 N2 0.020
LIX plan-1 C12 0.020
LIX plan-1 N3 0.020
LIX plan-1 C5 0.020
LIX plan-1 N4 0.020
LIX plan-1 HN3 0.020
LIX plan-1 HN42 0.020
LIX plan-1 HN41 0.020
LIX plan-2 N3 0.020
LIX plan-2 C20 0.020
LIX plan-2 C1 0.020
LIX plan-2 HN3 0.020
LIX plan-3 C7 0.020
LIX plan-3 C8 0.020
LIX plan-3 C12 0.020
LIX plan-3 H7 0.020
LIX plan-3 C10 0.020
LIX plan-3 C11 0.020
LIX plan-3 C9 0.020
LIX plan-3 H8 0.020
LIX plan-3 N5 0.020
LIX plan-3 C4 0.020
LIX plan-3 H11 0.020
LIX plan-3 O2 0.020
LIX plan-4 C15 0.020
LIX plan-4 N5 0.020
LIX plan-4 O3 0.020
LIX plan-4 C14 0.020
LIX plan-5 C24 0.020
LIX plan-5 C25 0.020
LIX plan-5 C23 0.020
LIX plan-5 H24 0.020
LIX plan-5 C28 0.020
LIX plan-5 C27 0.020
LIX plan-5 H28 0.020
LIX plan-5 C26 0.020
LIX plan-5 C29 0.020
LIX plan-5 H27 0.020
LIX plan-5 H23 0.020
LIX plan-5 C30 0.020
LIX plan-5 C31 0.020
LIX plan-5 C32 0.020
LIX plan-5 S1 0.020
LIX plan-5 H29 0.020
LIX plan-5 H31 0.020
LIX plan-5 H32 0.020
LIX plan-6 N6 0.020
LIX plan-6 C21 0.020
LIX plan-6 S1 0.020
LIX plan-6 HN6 0.020
LIX plan-7 N4 0.020
LIX plan-7 C2 0.020
LIX plan-7 HN41 0.020
LIX plan-7 HN42 0.020
LIX plan-8 N5 0.020
LIX plan-8 C10 0.020
LIX plan-8 C15 0.020
LIX plan-8 C16 0.020
# ------------------------------------------------------
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