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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
LYB LYB '"2-{4-[4-(4-{4-[2-(2-AMINO-4-OXO-4,7' non-polymer 95 58 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LYB
#
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
LYB O15 O OC -0.500 0.000 0.000 0.000
LYB C36 C C 0.000 -0.667 -0.559 -0.899
LYB O14 O OC -0.500 -0.784 -1.802 -0.977
LYB C32 C CH1 0.000 -1.418 0.153 -2.009
LYB H32 H H 0.000 -2.152 0.828 -1.546
LYB C33 C CH2 0.000 -0.486 0.995 -2.894
LYB H331 H H 0.000 0.014 1.696 -2.223
LYB H332 H H 0.000 -1.137 1.547 -3.576
LYB C34 C CH2 0.000 0.562 0.222 -3.700
LYB H342 H H 0.000 0.028 -0.531 -4.284
LYB H341 H H 0.000 1.219 -0.274 -2.982
LYB C35 C C 0.000 1.384 1.086 -4.623
LYB O13 O OC -0.500 2.178 0.423 -5.327
LYB O7 O OC -0.500 1.296 2.333 -4.675
LYB N8 N NH1 0.000 -2.141 -0.840 -2.770
LYB HN8 H H 0.000 -1.730 -1.755 -2.887
LYB C25 C C 0.000 -3.377 -0.587 -3.346
LYB O6 O O 0.000 -3.983 0.479 -3.278
LYB C24 C CH2 0.000 -3.895 -1.794 -4.112
LYB H241 H H 0.000 -3.965 -2.623 -3.405
LYB H242 H H 0.000 -3.156 -2.033 -4.880
LYB C23 C CH2 0.000 -5.258 -1.565 -4.767
LYB H231 H H 0.000 -5.534 -2.489 -5.280
LYB H232 H H 0.000 -5.138 -0.765 -5.501
LYB C22 C CH1 0.000 -6.356 -1.185 -3.770
LYB H22 H H 0.000 -6.065 -0.265 -3.245
LYB C26 C C 0.000 -7.667 -0.952 -4.496
LYB O9 O OC -0.500 -8.499 -1.840 -4.786
LYB O8 O OC -0.500 -7.811 0.246 -4.824
LYB N6 N NH1 0.000 -6.604 -2.227 -2.800
LYB HN6 H H 0.000 -6.408 -3.184 -3.056
LYB C30 C C 0.000 -7.100 -1.965 -1.531
LYB O10 O O 0.000 -7.378 -0.850 -1.098
LYB C29 C CH2 0.000 -7.293 -3.244 -0.730
LYB H291 H H 0.000 -6.321 -3.738 -0.667
LYB H292 H H 0.000 -7.986 -3.876 -1.289
LYB C28 C CH2 0.000 -7.838 -3.007 0.678
LYB H281 H H 0.000 -8.810 -2.519 0.575
LYB H282 H H 0.000 -7.147 -2.334 1.189
LYB C27 C CH1 0.000 -7.995 -4.294 1.494
LYB H27 H H 0.000 -7.018 -4.789 1.579
LYB C31 C C 0.000 -8.516 -3.976 2.882
LYB O12 O OC -0.500 -7.585 -3.794 3.698
LYB O11 O OC -0.500 -9.722 -3.857 3.191
LYB N7 N NH1 0.000 -8.941 -5.211 0.901
LYB HN7 H H 0.000 -9.682 -4.837 0.326
LYB C20 C C 0.000 -8.872 -6.583 1.088
LYB O2 O O 0.000 -8.024 -7.162 1.763
LYB C19 C CH2 0.000 -10.006 -7.303 0.377
LYB H191 H H 0.000 -9.931 -7.058 -0.684
LYB H192 H H 0.000 -10.942 -6.908 0.776
LYB C18 C CH2 0.000 -9.974 -8.822 0.555
LYB H181 H H 0.000 -10.057 -9.027 1.624
LYB H182 H H 0.000 -9.006 -9.173 0.192
LYB C17 C CH1 0.000 -11.096 -9.546 -0.194
LYB H17 H H 0.000 -11.017 -9.321 -1.267
LYB C21 C C 0.000 -10.982 -11.044 0.011
LYB O4 O OC -0.500 -10.292 -11.585 -0.882
LYB O3 O OC -0.500 -11.470 -11.680 0.971
LYB N5 N NH1 0.000 -12.404 -9.166 0.274
LYB HN5 H H 0.000 -12.505 -8.848 1.227
LYB C16 C C 0.000 -13.532 -9.221 -0.533
LYB O5 O O 0.000 -13.537 -9.592 -1.704
LYB C13 C CR6 0.000 -14.803 -8.771 0.091
LYB C12 C CR16 0.000 -15.800 -8.266 -0.717
LYB H12 H H 0.000 -15.659 -8.199 -1.789
LYB C11 C CR16 0.000 -16.993 -7.844 -0.131
LYB H11 H H 0.000 -17.788 -7.444 -0.749
LYB C14 C CR16 0.000 -14.946 -8.873 1.460
LYB H14 H H 0.000 -14.145 -9.274 2.068
LYB C15 C CR16 0.000 -16.139 -8.451 2.046
LYB H15 H H 0.000 -16.271 -8.524 3.118
LYB C10 C CR6 0.000 -17.163 -7.936 1.250
LYB C9 C CH2 0.000 -18.439 -7.485 1.876
LYB HC91 H H 0.000 -18.605 -8.111 2.755
LYB HC92 H H 0.000 -19.234 -7.663 1.149
LYB C8 C CH2 0.000 -18.444 -6.001 2.292
LYB HC81 H H 0.000 -18.272 -5.406 1.393
LYB HC82 H H 0.000 -17.617 -5.852 2.989
LYB C7 C CR5 0.000 -19.736 -5.570 2.943
LYB C4 C CR56 0.000 -20.024 -5.618 4.303
LYB C5 C CR6 0.000 -19.300 -6.040 5.476
LYB O1 O O 0.000 -18.158 -6.484 5.450
LYB N1 N NR16 0.000 -20.067 -5.878 6.636
LYB HN1 H H 0.000 -19.633 -6.156 7.540
LYB C6 C CR15 0.000 -20.812 -5.069 2.278
LYB HC6 H H 0.000 -20.892 -4.911 1.209
LYB N3 N NR15 0.000 -21.779 -4.802 3.217
LYB HN3 H H 0.000 -22.721 -4.409 3.016
LYB C3 C CR56 0.000 -21.307 -5.134 4.458
LYB N2 N NRD6 0.000 -22.025 -4.987 5.597
LYB C1 C CR6 0.000 -21.381 -5.367 6.677
LYB N4 N NH2 0.000 -21.944 -5.294 7.924
LYB HN42 H H 0.000 -22.901 -4.980 8.034
LYB HN41 H H 0.000 -21.407 -5.553 8.743
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
LYB O15 n/a C36 START
LYB C36 O15 C32 .
LYB O14 C36 . .
LYB C32 C36 N8 .
LYB H32 C32 . .
LYB C33 C32 C34 .
LYB H331 C33 . .
LYB H332 C33 . .
LYB C34 C33 C35 .
LYB H342 C34 . .
LYB H341 C34 . .
LYB C35 C34 O7 .
LYB O13 C35 . .
LYB O7 C35 . .
LYB N8 C32 C25 .
LYB HN8 N8 . .
LYB C25 N8 C24 .
LYB O6 C25 . .
LYB C24 C25 C23 .
LYB H241 C24 . .
LYB H242 C24 . .
LYB C23 C24 C22 .
LYB H231 C23 . .
LYB H232 C23 . .
LYB C22 C23 N6 .
LYB H22 C22 . .
LYB C26 C22 O8 .
LYB O9 C26 . .
LYB O8 C26 . .
LYB N6 C22 C30 .
LYB HN6 N6 . .
LYB C30 N6 C29 .
LYB O10 C30 . .
LYB C29 C30 C28 .
LYB H291 C29 . .
LYB H292 C29 . .
LYB C28 C29 C27 .
LYB H281 C28 . .
LYB H282 C28 . .
LYB C27 C28 N7 .
LYB H27 C27 . .
LYB C31 C27 O11 .
LYB O12 C31 . .
LYB O11 C31 . .
LYB N7 C27 C20 .
LYB HN7 N7 . .
LYB C20 N7 C19 .
LYB O2 C20 . .
LYB C19 C20 C18 .
LYB H191 C19 . .
LYB H192 C19 . .
LYB C18 C19 C17 .
LYB H181 C18 . .
LYB H182 C18 . .
LYB C17 C18 N5 .
LYB H17 C17 . .
LYB C21 C17 O3 .
LYB O4 C21 . .
LYB O3 C21 . .
LYB N5 C17 C16 .
LYB HN5 N5 . .
LYB C16 N5 C13 .
LYB O5 C16 . .
LYB C13 C16 C14 .
LYB C12 C13 C11 .
LYB H12 C12 . .
LYB C11 C12 H11 .
LYB H11 C11 . .
LYB C14 C13 C15 .
LYB H14 C14 . .
LYB C15 C14 C10 .
LYB H15 C15 . .
LYB C10 C15 C9 .
LYB C9 C10 C8 .
LYB HC91 C9 . .
LYB HC92 C9 . .
LYB C8 C9 C7 .
LYB HC81 C8 . .
LYB HC82 C8 . .
LYB C7 C8 C6 .
LYB C4 C7 C5 .
LYB C5 C4 N1 .
LYB O1 C5 . .
LYB N1 C5 HN1 .
LYB HN1 N1 . .
LYB C6 C7 N3 .
LYB HC6 C6 . .
LYB N3 C6 C3 .
LYB HN3 N3 . .
LYB C3 N3 N2 .
LYB N2 C3 C1 .
LYB C1 N2 N4 .
LYB N4 C1 HN41 .
LYB HN42 N4 . .
LYB HN41 N4 . END
LYB N1 C1 . ADD
LYB C3 C4 . ADD
LYB C10 C11 . 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
LYB N1 C1 single 1.337 0.020
LYB N1 C5 single 1.337 0.020
LYB HN1 N1 single 1.040 0.020
LYB C1 N2 double 1.350 0.020
LYB N4 C1 single 1.355 0.020
LYB N2 C3 single 1.355 0.020
LYB C3 C4 double 1.490 0.020
LYB C3 N3 single 1.340 0.020
LYB C5 C4 single 1.490 0.020
LYB C4 C7 single 1.490 0.020
LYB O1 C5 double 1.250 0.020
LYB N3 C6 single 1.350 0.020
LYB HN3 N3 single 1.040 0.020
LYB C6 C7 double 1.387 0.020
LYB HC6 C6 single 1.083 0.020
LYB C7 C8 single 1.510 0.020
LYB C8 C9 single 1.524 0.020
LYB HC81 C8 single 1.092 0.020
LYB HC82 C8 single 1.092 0.020
LYB C9 C10 single 1.511 0.020
LYB HC91 C9 single 1.092 0.020
LYB HC92 C9 single 1.092 0.020
LYB C10 C11 double 1.390 0.020
LYB C10 C15 single 1.390 0.020
LYB C11 C12 single 1.390 0.020
LYB H11 C11 single 1.083 0.020
LYB C12 C13 double 1.390 0.020
LYB H12 C12 single 1.083 0.020
LYB C14 C13 single 1.390 0.020
LYB C13 C16 single 1.500 0.020
LYB C15 C14 double 1.390 0.020
LYB H14 C14 single 1.083 0.020
LYB H15 C15 single 1.083 0.020
LYB C16 N5 single 1.330 0.020
LYB O5 C16 double 1.220 0.020
LYB HN41 N4 single 1.010 0.020
LYB HN42 N4 single 1.010 0.020
LYB C17 C18 single 1.524 0.020
LYB C21 C17 single 1.500 0.020
LYB N5 C17 single 1.450 0.020
LYB H17 C17 single 1.099 0.020
LYB C18 C19 single 1.524 0.020
LYB H181 C18 single 1.092 0.020
LYB H182 C18 single 1.092 0.020
LYB C19 C20 single 1.510 0.020
LYB H191 C19 single 1.092 0.020
LYB H192 C19 single 1.092 0.020
LYB O2 C20 double 1.220 0.020
LYB C20 N7 single 1.330 0.020
LYB O3 C21 deloc 1.250 0.020
LYB O4 C21 deloc 1.250 0.020
LYB HN5 N5 single 1.010 0.020
LYB C22 C23 single 1.524 0.020
LYB C26 C22 single 1.500 0.020
LYB N6 C22 single 1.450 0.020
LYB H22 C22 single 1.099 0.020
LYB C23 C24 single 1.524 0.020
LYB H231 C23 single 1.092 0.020
LYB H232 C23 single 1.092 0.020
LYB C24 C25 single 1.510 0.020
LYB H241 C24 single 1.092 0.020
LYB H242 C24 single 1.092 0.020
LYB O6 C25 double 1.220 0.020
LYB C25 N8 single 1.330 0.020
LYB O8 C26 deloc 1.250 0.020
LYB O9 C26 deloc 1.250 0.020
LYB N8 C32 single 1.450 0.020
LYB HN8 N8 single 1.010 0.020
LYB C27 C28 single 1.524 0.020
LYB C31 C27 single 1.500 0.020
LYB N7 C27 single 1.450 0.020
LYB H27 C27 single 1.099 0.020
LYB C28 C29 single 1.524 0.020
LYB H281 C28 single 1.092 0.020
LYB H282 C28 single 1.092 0.020
LYB C29 C30 single 1.510 0.020
LYB H291 C29 single 1.092 0.020
LYB H292 C29 single 1.092 0.020
LYB O10 C30 double 1.220 0.020
LYB C30 N6 single 1.330 0.020
LYB O11 C31 deloc 1.250 0.020
LYB O12 C31 deloc 1.250 0.020
LYB HN6 N6 single 1.010 0.020
LYB HN7 N7 single 1.010 0.020
LYB O7 C35 deloc 1.250 0.020
LYB O13 C35 deloc 1.250 0.020
LYB O14 C36 deloc 1.250 0.020
LYB C36 O15 deloc 1.250 0.020
LYB C33 C32 single 1.524 0.020
LYB C32 C36 single 1.500 0.020
LYB H32 C32 single 1.099 0.020
LYB C34 C33 single 1.524 0.020
LYB H331 C33 single 1.092 0.020
LYB H332 C33 single 1.092 0.020
LYB C35 C34 single 1.510 0.020
LYB H341 C34 single 1.092 0.020
LYB H342 C34 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
LYB O15 C36 O14 123.000 3.000
LYB O15 C36 C32 118.500 3.000
LYB O14 C36 C32 118.500 3.000
LYB C36 C32 H32 108.810 3.000
LYB C36 C32 C33 109.470 3.000
LYB C36 C32 N8 111.600 3.000
LYB H32 C32 C33 108.340 3.000
LYB H32 C32 N8 108.550 3.000
LYB C33 C32 N8 110.000 3.000
LYB C32 C33 H331 109.470 3.000
LYB C32 C33 H332 109.470 3.000
LYB C32 C33 C34 111.000 3.000
LYB H331 C33 H332 107.900 3.000
LYB H331 C33 C34 109.470 3.000
LYB H332 C33 C34 109.470 3.000
LYB C33 C34 H342 109.470 3.000
LYB C33 C34 H341 109.470 3.000
LYB C33 C34 C35 109.470 3.000
LYB H342 C34 H341 107.900 3.000
LYB H342 C34 C35 109.470 3.000
LYB H341 C34 C35 109.470 3.000
LYB C34 C35 O13 118.500 3.000
LYB C34 C35 O7 118.500 3.000
LYB O13 C35 O7 123.000 3.000
LYB C32 N8 HN8 118.500 3.000
LYB C32 N8 C25 121.500 3.000
LYB HN8 N8 C25 120.000 3.000
LYB N8 C25 O6 123.000 3.000
LYB N8 C25 C24 116.500 3.000
LYB O6 C25 C24 120.500 3.000
LYB C25 C24 H241 109.470 3.000
LYB C25 C24 H242 109.470 3.000
LYB C25 C24 C23 109.470 3.000
LYB H241 C24 H242 107.900 3.000
LYB H241 C24 C23 109.470 3.000
LYB H242 C24 C23 109.470 3.000
LYB C24 C23 H231 109.470 3.000
LYB C24 C23 H232 109.470 3.000
LYB C24 C23 C22 111.000 3.000
LYB H231 C23 H232 107.900 3.000
LYB H231 C23 C22 109.470 3.000
LYB H232 C23 C22 109.470 3.000
LYB C23 C22 H22 108.340 3.000
LYB C23 C22 C26 109.470 3.000
LYB C23 C22 N6 110.000 3.000
LYB H22 C22 C26 108.810 3.000
LYB H22 C22 N6 108.550 3.000
LYB C26 C22 N6 111.600 3.000
LYB C22 C26 O9 118.500 3.000
LYB C22 C26 O8 118.500 3.000
LYB O9 C26 O8 123.000 3.000
LYB C22 N6 HN6 118.500 3.000
LYB C22 N6 C30 121.500 3.000
LYB HN6 N6 C30 120.000 3.000
LYB N6 C30 O10 123.000 3.000
LYB N6 C30 C29 116.500 3.000
LYB O10 C30 C29 120.500 3.000
LYB C30 C29 H291 109.470 3.000
LYB C30 C29 H292 109.470 3.000
LYB C30 C29 C28 109.470 3.000
LYB H291 C29 H292 107.900 3.000
LYB H291 C29 C28 109.470 3.000
LYB H292 C29 C28 109.470 3.000
LYB C29 C28 H281 109.470 3.000
LYB C29 C28 H282 109.470 3.000
LYB C29 C28 C27 111.000 3.000
LYB H281 C28 H282 107.900 3.000
LYB H281 C28 C27 109.470 3.000
LYB H282 C28 C27 109.470 3.000
LYB C28 C27 H27 108.340 3.000
LYB C28 C27 C31 109.470 3.000
LYB C28 C27 N7 110.000 3.000
LYB H27 C27 C31 108.810 3.000
LYB H27 C27 N7 108.550 3.000
LYB C31 C27 N7 111.600 3.000
LYB C27 C31 O12 118.500 3.000
LYB C27 C31 O11 118.500 3.000
LYB O12 C31 O11 123.000 3.000
LYB C27 N7 HN7 118.500 3.000
LYB C27 N7 C20 121.500 3.000
LYB HN7 N7 C20 120.000 3.000
LYB N7 C20 O2 123.000 3.000
LYB N7 C20 C19 116.500 3.000
LYB O2 C20 C19 120.500 3.000
LYB C20 C19 H191 109.470 3.000
LYB C20 C19 H192 109.470 3.000
LYB C20 C19 C18 109.470 3.000
LYB H191 C19 H192 107.900 3.000
LYB H191 C19 C18 109.470 3.000
LYB H192 C19 C18 109.470 3.000
LYB C19 C18 H181 109.470 3.000
LYB C19 C18 H182 109.470 3.000
LYB C19 C18 C17 111.000 3.000
LYB H181 C18 H182 107.900 3.000
LYB H181 C18 C17 109.470 3.000
LYB H182 C18 C17 109.470 3.000
LYB C18 C17 H17 108.340 3.000
LYB C18 C17 C21 109.470 3.000
LYB C18 C17 N5 110.000 3.000
LYB H17 C17 C21 108.810 3.000
LYB H17 C17 N5 108.550 3.000
LYB C21 C17 N5 111.600 3.000
LYB C17 C21 O4 118.500 3.000
LYB C17 C21 O3 118.500 3.000
LYB O4 C21 O3 123.000 3.000
LYB C17 N5 HN5 118.500 3.000
LYB C17 N5 C16 121.500 3.000
LYB HN5 N5 C16 120.000 3.000
LYB N5 C16 O5 123.000 3.000
LYB N5 C16 C13 120.000 3.000
LYB O5 C16 C13 120.500 3.000
LYB C16 C13 C12 120.000 3.000
LYB C16 C13 C14 120.000 3.000
LYB C12 C13 C14 120.000 3.000
LYB C13 C12 H12 120.000 3.000
LYB C13 C12 C11 120.000 3.000
LYB H12 C12 C11 120.000 3.000
LYB C12 C11 H11 120.000 3.000
LYB C12 C11 C10 120.000 3.000
LYB H11 C11 C10 120.000 3.000
LYB C13 C14 H14 120.000 3.000
LYB C13 C14 C15 120.000 3.000
LYB H14 C14 C15 120.000 3.000
LYB C14 C15 H15 120.000 3.000
LYB C14 C15 C10 120.000 3.000
LYB H15 C15 C10 120.000 3.000
LYB C15 C10 C9 120.000 3.000
LYB C15 C10 C11 120.000 3.000
LYB C9 C10 C11 120.000 3.000
LYB C10 C9 HC91 109.470 3.000
LYB C10 C9 HC92 109.470 3.000
LYB C10 C9 C8 109.470 3.000
LYB HC91 C9 HC92 107.900 3.000
LYB HC91 C9 C8 109.470 3.000
LYB HC92 C9 C8 109.470 3.000
LYB C9 C8 HC81 109.470 3.000
LYB C9 C8 HC82 109.470 3.000
LYB C9 C8 C7 109.470 3.000
LYB HC81 C8 HC82 107.900 3.000
LYB HC81 C8 C7 109.470 3.000
LYB HC82 C8 C7 109.470 3.000
LYB C8 C7 C4 126.000 3.000
LYB C8 C7 C6 126.000 3.000
LYB C4 C7 C6 108.000 3.000
LYB C7 C4 C5 132.000 3.000
LYB C7 C4 C3 108.000 3.000
LYB C5 C4 C3 120.000 3.000
LYB C4 C5 O1 120.000 3.000
LYB C4 C5 N1 120.000 3.000
LYB O1 C5 N1 120.000 3.000
LYB C5 N1 HN1 120.000 3.000
LYB C5 N1 C1 120.000 3.000
LYB HN1 N1 C1 120.000 3.000
LYB C7 C6 HC6 126.000 3.000
LYB C7 C6 N3 108.000 3.000
LYB HC6 C6 N3 126.000 3.000
LYB C6 N3 HN3 126.000 3.000
LYB C6 N3 C3 108.000 3.000
LYB HN3 N3 C3 126.000 3.000
LYB N3 C3 N2 132.000 3.000
LYB N3 C3 C4 108.000 3.000
LYB N2 C3 C4 120.000 3.000
LYB C3 N2 C1 120.000 3.000
LYB N2 C1 N4 120.000 3.000
LYB N2 C1 N1 120.000 3.000
LYB N4 C1 N1 120.000 3.000
LYB C1 N4 HN42 120.000 3.000
LYB C1 N4 HN41 120.000 3.000
LYB HN42 N4 HN41 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
LYB var_1 O15 C36 C32 N8 -175.550 20.000 3
LYB var_2 C36 C32 C33 C34 64.500 20.000 3
LYB var_3 C32 C33 C34 C35 175.925 20.000 3
LYB var_4 C33 C34 C35 O7 4.629 20.000 3
LYB var_5 C36 C32 N8 C25 145.914 20.000 3
LYB CONST_1 C32 N8 C25 C24 180.000 0.000 0
LYB var_6 N8 C25 C24 C23 -179.991 20.000 3
LYB var_7 C25 C24 C23 C22 -58.467 20.000 3
LYB var_8 C24 C23 C22 N6 -62.292 20.000 3
LYB var_9 C23 C22 C26 O8 -91.330 20.000 3
LYB var_10 C23 C22 N6 C30 152.937 20.000 3
LYB CONST_2 C22 N6 C30 C29 180.000 0.000 0
LYB var_11 N6 C30 C29 C28 179.991 20.000 3
LYB var_12 C30 C29 C28 C27 -178.451 20.000 3
LYB var_13 C29 C28 C27 N7 -62.299 20.000 3
LYB var_14 C28 C27 C31 O11 86.299 20.000 3
LYB var_15 C28 C27 N7 C20 152.866 20.000 3
LYB CONST_3 C27 N7 C20 C19 180.000 0.000 0
LYB var_16 N7 C20 C19 C18 -179.965 20.000 3
LYB var_17 C20 C19 C18 C17 -178.456 20.000 3
LYB var_18 C19 C18 C17 N5 -62.276 20.000 3
LYB var_19 C18 C17 C21 O3 86.348 20.000 3
LYB var_20 C18 C17 N5 C16 152.861 20.000 3
LYB CONST_4 C17 N5 C16 C13 180.000 0.000 0
LYB var_21 N5 C16 C13 C14 -26.967 20.000 1
LYB CONST_5 C16 C13 C12 C11 180.000 0.000 0
LYB CONST_6 C13 C12 C11 C10 0.000 0.000 0
LYB CONST_7 C16 C13 C14 C15 180.000 0.000 0
LYB CONST_8 C13 C14 C15 C10 0.000 0.000 0
LYB CONST_9 C14 C15 C10 C9 180.000 0.000 0
LYB CONST_10 C15 C10 C11 C12 0.000 0.000 0
LYB var_22 C15 C10 C9 C8 90.016 20.000 2
LYB var_23 C10 C9 C8 C7 -179.101 20.000 3
LYB var_24 C9 C8 C7 C6 -89.965 20.000 2
LYB CONST_11 C8 C7 C4 C5 0.000 0.000 0
LYB CONST_12 C7 C4 C5 N1 180.000 0.000 0
LYB CONST_13 C4 C5 N1 C1 0.000 0.000 0
LYB CONST_14 C5 N1 C1 N2 0.000 0.000 0
LYB CONST_15 C8 C7 C6 N3 180.000 0.000 0
LYB CONST_16 C7 C6 N3 C3 0.000 0.000 0
LYB CONST_17 C6 N3 C3 N2 180.000 0.000 0
LYB CONST_18 N3 C3 C4 C7 0.000 0.000 0
LYB CONST_19 N3 C3 N2 C1 180.000 0.000 0
LYB CONST_20 C3 N2 C1 N4 180.000 0.000 0
LYB CONST_21 N2 C1 N4 HN41 -177.099 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
LYB chir_01 C17 C18 C21 N5 negativ
LYB chir_02 C22 C23 C26 N6 negativ
LYB chir_03 C27 C28 C31 N7 negativ
LYB chir_04 C32 N8 C33 C36 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
LYB plan-1 N1 0.020
LYB plan-1 C1 0.020
LYB plan-1 C5 0.020
LYB plan-1 HN1 0.020
LYB plan-1 N2 0.020
LYB plan-1 N4 0.020
LYB plan-1 C3 0.020
LYB plan-1 C4 0.020
LYB plan-1 N3 0.020
LYB plan-1 C6 0.020
LYB plan-1 C7 0.020
LYB plan-1 O1 0.020
LYB plan-1 HN3 0.020
LYB plan-1 HC6 0.020
LYB plan-1 C8 0.020
LYB plan-1 HN42 0.020
LYB plan-1 HN41 0.020
LYB plan-2 C10 0.020
LYB plan-2 C9 0.020
LYB plan-2 C11 0.020
LYB plan-2 C15 0.020
LYB plan-2 C12 0.020
LYB plan-2 C13 0.020
LYB plan-2 C14 0.020
LYB plan-2 H11 0.020
LYB plan-2 H12 0.020
LYB plan-2 C16 0.020
LYB plan-2 H14 0.020
LYB plan-2 H15 0.020
LYB plan-3 C16 0.020
LYB plan-3 C13 0.020
LYB plan-3 N5 0.020
LYB plan-3 O5 0.020
LYB plan-3 HN5 0.020
LYB plan-4 N4 0.020
LYB plan-4 C1 0.020
LYB plan-4 HN41 0.020
LYB plan-4 HN42 0.020
LYB plan-5 C20 0.020
LYB plan-5 C19 0.020
LYB plan-5 O2 0.020
LYB plan-5 N7 0.020
LYB plan-5 HN7 0.020
LYB plan-6 C21 0.020
LYB plan-6 C17 0.020
LYB plan-6 O3 0.020
LYB plan-6 O4 0.020
LYB plan-7 N5 0.020
LYB plan-7 C16 0.020
LYB plan-7 C17 0.020
LYB plan-7 HN5 0.020
LYB plan-8 C25 0.020
LYB plan-8 C24 0.020
LYB plan-8 O6 0.020
LYB plan-8 N8 0.020
LYB plan-8 HN8 0.020
LYB plan-9 C26 0.020
LYB plan-9 C22 0.020
LYB plan-9 O8 0.020
LYB plan-9 O9 0.020
LYB plan-10 N8 0.020
LYB plan-10 C25 0.020
LYB plan-10 C32 0.020
LYB plan-10 HN8 0.020
LYB plan-11 C30 0.020
LYB plan-11 C29 0.020
LYB plan-11 O10 0.020
LYB plan-11 N6 0.020
LYB plan-11 HN6 0.020
LYB plan-12 C31 0.020
LYB plan-12 C27 0.020
LYB plan-12 O11 0.020
LYB plan-12 O12 0.020
LYB plan-13 N6 0.020
LYB plan-13 C22 0.020
LYB plan-13 C30 0.020
LYB plan-13 HN6 0.020
LYB plan-14 N7 0.020
LYB plan-14 C20 0.020
LYB plan-14 C27 0.020
LYB plan-14 HN7 0.020
LYB plan-15 C35 0.020
LYB plan-15 O7 0.020
LYB plan-15 O13 0.020
LYB plan-15 C34 0.020
LYB plan-16 C36 0.020
LYB plan-16 O14 0.020
LYB plan-16 O15 0.020
LYB plan-16 C32 0.020
# ------------------------------------------------------
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