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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
MLK MLK 'METHYLLYCACONITINE ' non-polymer 99 49 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MLK
#
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
MLK O13 O O -0.500 0.000 0.000 0.000
MLK C13 C C 0.000 -0.409 1.158 0.239
MLK C1 C CR6 0.000 0.534 2.191 0.706
MLK C2 C CR16 0.000 0.082 3.485 0.974
MLK H2 H H 0.000 -0.964 3.733 0.840
MLK C3 C CR16 0.000 0.968 4.446 1.410
MLK H3 H H 0.000 0.616 5.449 1.618
MLK C4 C CR16 0.000 2.307 4.135 1.585
MLK H4 H H 0.000 2.996 4.897 1.929
MLK C5 C CR16 0.000 2.768 2.860 1.323
MLK H5 H H 0.000 3.817 2.626 1.457
MLK C6 C CR6 0.000 1.889 1.878 0.890
MLK N7 N N 0.000 2.354 0.588 0.624
MLK C11 C C 0.000 2.792 0.210 -0.583
MLK O11 O O 0.000 2.842 0.917 -1.566
MLK C10 C CH1 0.000 3.223 -1.240 -0.524
MLK H10 H H 0.000 2.619 -1.850 -1.211
MLK C12 C CH3 0.000 4.711 -1.381 -0.849
MLK H123 H H 0.000 4.881 -1.102 -1.857
MLK H122 H H 0.000 5.274 -0.751 -0.209
MLK H121 H H 0.000 5.011 -2.387 -0.706
MLK C9 C CH2 0.000 2.945 -1.640 0.940
MLK H9C2 H H 0.000 3.854 -1.936 1.468
MLK H9C1 H H 0.000 2.204 -2.438 1.018
MLK C8 C C 0.000 2.393 -0.373 1.556
MLK O8 O O 0.000 2.040 -0.249 2.708
MLK O14 O O2 -0.500 -1.618 1.439 0.082
MLK C15 C CH2 0.000 -2.639 0.444 -0.390
MLK H151 H H 0.000 -2.650 -0.386 0.320
MLK H152 H H 0.000 -2.322 0.079 -1.370
MLK C16 C CT 0.000 -4.043 1.045 -0.497
MLK C23 C CH2 0.000 -4.496 1.560 0.871
MLK H231 H H 0.000 -3.917 2.459 1.091
MLK H232 H H 0.000 -4.261 0.788 1.606
MLK N23 N NT 0.000 -5.907 1.868 0.928
MLK C24 C CH2 0.000 -6.284 2.240 2.283
MLK H241 H H 0.000 -5.819 1.551 2.992
MLK H242 H H 0.000 -7.370 2.188 2.386
MLK C25 C CH3 0.000 -5.810 3.666 2.571
MLK H253 H H 0.000 -6.260 4.337 1.884
MLK H252 H H 0.000 -6.083 3.941 3.558
MLK H251 H H 0.000 -4.756 3.719 2.472
MLK C26 C CH1 0.000 -6.792 0.838 0.420
MLK H26 H H 0.000 -7.849 1.113 0.548
MLK C27 C CT 0.000 -6.498 -0.570 0.985
MLK O27 O OH1 0.000 -6.404 -0.609 2.418
MLK H27 H H 0.000 -6.185 -1.507 2.703
MLK C28 C CH1 0.000 -5.152 -0.940 0.322
MLK H28 H H 0.000 -4.337 -0.673 1.010
MLK O28 O O2 0.000 -5.049 -2.322 0.012
MLK C29 C CH3 0.000 -4.446 -2.955 1.141
MLK H293 H H 0.000 -5.053 -2.805 1.997
MLK H292 H H 0.000 -4.349 -3.993 0.955
MLK H291 H H 0.000 -3.488 -2.536 1.311
MLK C17 C CH1 0.000 -5.049 -0.040 -0.944
MLK H17 H H 0.000 -4.736 -0.585 -1.846
MLK C32 C CT 0.000 -7.585 -1.550 0.472
MLK O32 O OH1 0.000 -7.385 -2.837 1.107
MLK H32 H H 0.000 -8.103 -3.438 0.859
MLK C36 C CH2 0.000 -8.918 -0.986 0.942
MLK H361 H H 0.000 -8.736 0.080 1.090
MLK H362 H H 0.000 -9.098 -1.461 1.908
MLK C35 C CH1 0.000 -10.127 -1.174 0.051
MLK H35 H H 0.000 -10.803 -0.325 0.226
MLK O35 O O2 0.000 -10.837 -2.367 0.391
MLK C37 C CH3 0.000 -11.731 -2.029 1.453
MLK H373 H H 0.000 -11.176 -1.672 2.282
MLK H372 H H 0.000 -12.399 -1.275 1.126
MLK H371 H H 0.000 -12.281 -2.887 1.740
MLK C31 C CH1 0.000 -7.430 -1.706 -1.033
MLK H31 H H 0.000 -6.541 -2.298 -1.294
MLK C38 C CH1 0.000 -8.730 -2.322 -1.623
MLK H38 H H 0.000 -8.595 -2.530 -2.694
MLK O38 O O2 0.000 -9.109 -3.510 -0.942
MLK C39 C CH3 0.000 -9.785 -4.334 -1.893
MLK H393 H H 0.000 -10.638 -3.824 -2.260
MLK H392 H H 0.000 -9.133 -4.554 -2.698
MLK H391 H H 0.000 -10.088 -5.236 -1.427
MLK C34 C CH1 0.000 -9.727 -1.153 -1.434
MLK H34 H H 0.000 -10.590 -1.208 -2.112
MLK C33 C CH2 0.000 -8.879 0.137 -1.631
MLK H332 H H 0.000 -8.996 0.819 -0.787
MLK H331 H H 0.000 -9.153 0.651 -2.555
MLK C30 C CH1 0.000 -7.420 -0.328 -1.717
MLK H30 H H 0.000 -7.152 -0.459 -2.774
MLK C18 C CT 0.000 -6.431 0.630 -1.077
MLK C19 C CH1 0.000 -6.447 1.935 -1.832
MLK H19 H H 0.000 -6.374 1.706 -2.905
MLK O19 O O2 0.000 -7.701 2.590 -1.607
MLK C22 C CH3 0.000 -8.058 3.231 -2.834
MLK H223 H H 0.000 -7.310 3.933 -3.098
MLK H222 H H 0.000 -8.146 2.504 -3.600
MLK H221 H H 0.000 -8.984 3.731 -2.715
MLK C20 C CH2 0.000 -5.338 2.910 -1.489
MLK H201 H H 0.000 -5.514 3.323 -0.494
MLK H202 H H 0.000 -5.326 3.719 -2.221
MLK C21 C CH2 0.000 -3.994 2.182 -1.509
MLK H212 H H 0.000 -3.193 2.875 -1.242
MLK H211 H H 0.000 -3.807 1.777 -2.506
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
MLK O13 n/a C13 START
MLK C13 O13 O14 .
MLK C1 C13 C6 .
MLK C2 C1 C3 .
MLK H2 C2 . .
MLK C3 C2 C4 .
MLK H3 C3 . .
MLK C4 C3 C5 .
MLK H4 C4 . .
MLK C5 C4 H5 .
MLK H5 C5 . .
MLK C6 C1 N7 .
MLK N7 C6 C8 .
MLK C11 N7 C10 .
MLK O11 C11 . .
MLK C10 C11 C9 .
MLK H10 C10 . .
MLK C12 C10 H121 .
MLK H123 C12 . .
MLK H122 C12 . .
MLK H121 C12 . .
MLK C9 C10 H9C1 .
MLK H9C2 C9 . .
MLK H9C1 C9 . .
MLK C8 N7 O8 .
MLK O8 C8 . .
MLK O14 C13 C15 .
MLK C15 O14 C16 .
MLK H151 C15 . .
MLK H152 C15 . .
MLK C16 C15 C23 .
MLK C23 C16 N23 .
MLK H231 C23 . .
MLK H232 C23 . .
MLK N23 C23 C26 .
MLK C24 N23 C25 .
MLK H241 C24 . .
MLK H242 C24 . .
MLK C25 C24 H251 .
MLK H253 C25 . .
MLK H252 C25 . .
MLK H251 C25 . .
MLK C26 N23 C27 .
MLK H26 C26 . .
MLK C27 C26 C32 .
MLK O27 C27 H27 .
MLK H27 O27 . .
MLK C28 C27 C17 .
MLK H28 C28 . .
MLK O28 C28 C29 .
MLK C29 O28 H291 .
MLK H293 C29 . .
MLK H292 C29 . .
MLK H291 C29 . .
MLK C17 C28 H17 .
MLK H17 C17 . .
MLK C32 C27 C31 .
MLK O32 C32 H32 .
MLK H32 O32 . .
MLK C36 C32 C35 .
MLK H361 C36 . .
MLK H362 C36 . .
MLK C35 C36 O35 .
MLK H35 C35 . .
MLK O35 C35 C37 .
MLK C37 O35 H371 .
MLK H373 C37 . .
MLK H372 C37 . .
MLK H371 C37 . .
MLK C31 C32 C30 .
MLK H31 C31 . .
MLK C38 C31 C34 .
MLK H38 C38 . .
MLK O38 C38 C39 .
MLK C39 O38 H391 .
MLK H393 C39 . .
MLK H392 C39 . .
MLK H391 C39 . .
MLK C34 C38 C33 .
MLK H34 C34 . .
MLK C33 C34 H331 .
MLK H332 C33 . .
MLK H331 C33 . .
MLK C30 C31 C18 .
MLK H30 C30 . .
MLK C18 C30 C19 .
MLK C19 C18 C20 .
MLK H19 C19 . .
MLK O19 C19 C22 .
MLK C22 O19 H221 .
MLK H223 C22 . .
MLK H222 C22 . .
MLK H221 C22 . .
MLK C20 C19 C21 .
MLK H201 C20 . .
MLK H202 C20 . .
MLK C21 C20 H211 .
MLK H212 C21 . .
MLK H211 C21 . END
MLK C8 C9 . ADD
MLK C6 C5 . ADD
MLK C16 C21 . ADD
MLK C16 C17 . ADD
MLK C18 C17 . ADD
MLK C18 C26 . ADD
MLK C30 C33 . ADD
MLK C34 C35 . 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
MLK O8 C8 double 1.220 0.020
MLK C8 C9 single 1.510 0.020
MLK C8 N7 single 1.330 0.020
MLK C9 C10 single 1.524 0.020
MLK H9C1 C9 single 1.092 0.020
MLK H9C2 C9 single 1.092 0.020
MLK C12 C10 single 1.524 0.020
MLK C10 C11 single 1.500 0.020
MLK H10 C10 single 1.099 0.020
MLK H121 C12 single 1.059 0.020
MLK H122 C12 single 1.059 0.020
MLK H123 C12 single 1.059 0.020
MLK O11 C11 double 1.220 0.020
MLK C11 N7 single 1.330 0.020
MLK N7 C6 single 1.400 0.020
MLK C6 C5 double 1.390 0.020
MLK C6 C1 single 1.487 0.020
MLK C5 C4 single 1.390 0.020
MLK H5 C5 single 1.083 0.020
MLK C4 C3 double 1.390 0.020
MLK H4 C4 single 1.083 0.020
MLK C3 C2 single 1.390 0.020
MLK H3 C3 single 1.083 0.020
MLK C2 C1 double 1.390 0.020
MLK H2 C2 single 1.083 0.020
MLK C1 C13 single 1.500 0.020
MLK C13 O13 deloc 1.220 0.020
MLK O14 C13 deloc 1.454 0.020
MLK C15 O14 single 1.426 0.020
MLK C16 C15 single 1.524 0.020
MLK H151 C15 single 1.092 0.020
MLK H152 C15 single 1.092 0.020
MLK C16 C21 single 1.524 0.020
MLK C16 C17 single 1.524 0.020
MLK C23 C16 single 1.524 0.020
MLK C21 C20 single 1.524 0.020
MLK H211 C21 single 1.092 0.020
MLK H212 C21 single 1.092 0.020
MLK C20 C19 single 1.524 0.020
MLK H201 C20 single 1.092 0.020
MLK H202 C20 single 1.092 0.020
MLK O19 C19 single 1.426 0.020
MLK C19 C18 single 1.524 0.020
MLK H19 C19 single 1.099 0.020
MLK C22 O19 single 1.426 0.020
MLK H221 C22 single 1.059 0.020
MLK H222 C22 single 1.059 0.020
MLK H223 C22 single 1.059 0.020
MLK C18 C17 single 1.524 0.020
MLK C18 C26 single 1.524 0.020
MLK C18 C30 single 1.524 0.020
MLK C17 C28 single 1.524 0.020
MLK H17 C17 single 1.099 0.020
MLK C26 N23 single 1.469 0.020
MLK C27 C26 single 1.524 0.020
MLK H26 C26 single 1.099 0.020
MLK C24 N23 single 1.469 0.020
MLK N23 C23 single 1.469 0.020
MLK C25 C24 single 1.513 0.020
MLK H241 C24 single 1.092 0.020
MLK H242 C24 single 1.092 0.020
MLK H251 C25 single 1.059 0.020
MLK H252 C25 single 1.059 0.020
MLK H253 C25 single 1.059 0.020
MLK H231 C23 single 1.092 0.020
MLK H232 C23 single 1.092 0.020
MLK C30 C33 single 1.524 0.020
MLK C30 C31 single 1.524 0.020
MLK H30 C30 single 1.099 0.020
MLK C33 C34 single 1.524 0.020
MLK H331 C33 single 1.092 0.020
MLK H332 C33 single 1.092 0.020
MLK C34 C35 single 1.524 0.020
MLK C34 C38 single 1.524 0.020
MLK H34 C34 single 1.099 0.020
MLK O35 C35 single 1.426 0.020
MLK C35 C36 single 1.524 0.020
MLK H35 C35 single 1.099 0.020
MLK C37 O35 single 1.426 0.020
MLK H371 C37 single 1.059 0.020
MLK H372 C37 single 1.059 0.020
MLK H373 C37 single 1.059 0.020
MLK C36 C32 single 1.524 0.020
MLK H361 C36 single 1.092 0.020
MLK H362 C36 single 1.092 0.020
MLK C38 C31 single 1.524 0.020
MLK C31 C32 single 1.524 0.020
MLK H31 C31 single 1.099 0.020
MLK O38 C38 single 1.426 0.020
MLK H38 C38 single 1.099 0.020
MLK C39 O38 single 1.426 0.020
MLK H391 C39 single 1.059 0.020
MLK H392 C39 single 1.059 0.020
MLK H393 C39 single 1.059 0.020
MLK O32 C32 single 1.432 0.020
MLK C32 C27 single 1.524 0.020
MLK H32 O32 single 0.967 0.020
MLK O27 C27 single 1.432 0.020
MLK C28 C27 single 1.524 0.020
MLK H27 O27 single 0.967 0.020
MLK O28 C28 single 1.426 0.020
MLK H28 C28 single 1.099 0.020
MLK C29 O28 single 1.426 0.020
MLK H291 C29 single 1.059 0.020
MLK H292 C29 single 1.059 0.020
MLK H293 C29 single 1.059 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
MLK O13 C13 C1 120.500 3.000
MLK O13 C13 O14 119.000 3.000
MLK C1 C13 O14 120.000 3.000
MLK C13 C1 C2 120.000 3.000
MLK C13 C1 C6 120.000 3.000
MLK C2 C1 C6 120.000 3.000
MLK C1 C2 H2 120.000 3.000
MLK C1 C2 C3 120.000 3.000
MLK H2 C2 C3 120.000 3.000
MLK C2 C3 H3 120.000 3.000
MLK C2 C3 C4 120.000 3.000
MLK H3 C3 C4 120.000 3.000
MLK C3 C4 H4 120.000 3.000
MLK C3 C4 C5 120.000 3.000
MLK H4 C4 C5 120.000 3.000
MLK C4 C5 H5 120.000 3.000
MLK C4 C5 C6 120.000 3.000
MLK H5 C5 C6 120.000 3.000
MLK C1 C6 N7 120.000 3.000
MLK C1 C6 C5 120.000 3.000
MLK N7 C6 C5 120.000 3.000
MLK C6 N7 C11 120.000 3.000
MLK C6 N7 C8 120.000 3.000
MLK C11 N7 C8 120.000 3.000
MLK N7 C11 O11 123.000 3.000
MLK N7 C11 C10 116.500 3.000
MLK O11 C11 C10 120.500 3.000
MLK C11 C10 H10 108.810 3.000
MLK C11 C10 C12 109.470 3.000
MLK C11 C10 C9 109.470 3.000
MLK H10 C10 C12 108.340 3.000
MLK H10 C10 C9 108.340 3.000
MLK C12 C10 C9 111.000 3.000
MLK C10 C12 H123 109.470 3.000
MLK C10 C12 H122 109.470 3.000
MLK C10 C12 H121 109.470 3.000
MLK H123 C12 H122 109.470 3.000
MLK H123 C12 H121 109.470 3.000
MLK H122 C12 H121 109.470 3.000
MLK C10 C9 H9C2 109.470 3.000
MLK C10 C9 H9C1 109.470 3.000
MLK C10 C9 C8 109.470 3.000
MLK H9C2 C9 H9C1 107.900 3.000
MLK H9C2 C9 C8 109.470 3.000
MLK H9C1 C9 C8 109.470 3.000
MLK N7 C8 O8 123.000 3.000
MLK N7 C8 C9 116.500 3.000
MLK O8 C8 C9 120.500 3.000
MLK C13 O14 C15 120.000 3.000
MLK O14 C15 H151 109.470 3.000
MLK O14 C15 H152 109.470 3.000
MLK O14 C15 C16 109.500 3.000
MLK H151 C15 H152 107.900 3.000
MLK H151 C15 C16 109.470 3.000
MLK H152 C15 C16 109.470 3.000
MLK C15 C16 C23 111.000 3.000
MLK C15 C16 C21 111.000 3.000
MLK C15 C16 C17 111.000 3.000
MLK C21 C16 C17 111.000 3.000
MLK C23 C16 C21 111.000 3.000
MLK C23 C16 C17 111.000 3.000
MLK C16 C23 H231 109.470 3.000
MLK C16 C23 H232 109.470 3.000
MLK C16 C23 N23 109.500 3.000
MLK H231 C23 H232 107.900 3.000
MLK H231 C23 N23 109.470 3.000
MLK H232 C23 N23 109.470 3.000
MLK C23 N23 C24 109.470 3.000
MLK C23 N23 C26 109.470 3.000
MLK C24 N23 C26 109.470 3.000
MLK N23 C24 H241 109.470 3.000
MLK N23 C24 H242 109.470 3.000
MLK N23 C24 C25 109.500 3.000
MLK H241 C24 H242 107.900 3.000
MLK H241 C24 C25 109.470 3.000
MLK H242 C24 C25 109.470 3.000
MLK C24 C25 H253 109.470 3.000
MLK C24 C25 H252 109.470 3.000
MLK C24 C25 H251 109.470 3.000
MLK H253 C25 H252 109.470 3.000
MLK H253 C25 H251 109.470 3.000
MLK H252 C25 H251 109.470 3.000
MLK N23 C26 H26 109.500 3.000
MLK N23 C26 C27 109.500 3.000
MLK N23 C26 C18 109.500 3.000
MLK H26 C26 C27 108.340 3.000
MLK H26 C26 C18 108.340 3.000
MLK C27 C26 C18 109.500 3.000
MLK C26 C27 O27 109.470 3.000
MLK C26 C27 C28 111.000 3.000
MLK C26 C27 C32 111.000 3.000
MLK O27 C27 C28 109.470 3.000
MLK O27 C27 C32 109.470 3.000
MLK C28 C27 C32 111.000 3.000
MLK C27 O27 H27 109.470 3.000
MLK C27 C28 H28 108.340 3.000
MLK C27 C28 O28 109.470 3.000
MLK C27 C28 C17 111.000 3.000
MLK H28 C28 O28 109.470 3.000
MLK H28 C28 C17 108.340 3.000
MLK O28 C28 C17 109.470 3.000
MLK C28 O28 C29 111.800 3.000
MLK O28 C29 H293 109.470 3.000
MLK O28 C29 H292 109.470 3.000
MLK O28 C29 H291 109.470 3.000
MLK H293 C29 H292 109.470 3.000
MLK H293 C29 H291 109.470 3.000
MLK H292 C29 H291 109.470 3.000
MLK C28 C17 H17 108.340 3.000
MLK C28 C17 C16 111.000 3.000
MLK C28 C17 C18 111.000 3.000
MLK C16 C17 C18 109.500 3.000
MLK H17 C17 C16 108.340 3.000
MLK H17 C17 C18 108.340 3.000
MLK C27 C32 O32 109.470 3.000
MLK C27 C32 C36 111.000 3.000
MLK C27 C32 C31 111.000 3.000
MLK O32 C32 C36 109.470 3.000
MLK O32 C32 C31 109.470 3.000
MLK C36 C32 C31 111.000 3.000
MLK C32 O32 H32 109.470 3.000
MLK C32 C36 H361 109.470 3.000
MLK C32 C36 H362 109.470 3.000
MLK C32 C36 C35 111.000 3.000
MLK H361 C36 H362 107.900 3.000
MLK H361 C36 C35 109.470 3.000
MLK H362 C36 C35 109.470 3.000
MLK C36 C35 H35 108.340 3.000
MLK C36 C35 O35 109.470 3.000
MLK C36 C35 C34 111.000 3.000
MLK H35 C35 O35 109.470 3.000
MLK H35 C35 C34 108.340 3.000
MLK O35 C35 C34 109.470 3.000
MLK C35 O35 C37 111.800 3.000
MLK O35 C37 H373 109.470 3.000
MLK O35 C37 H372 109.470 3.000
MLK O35 C37 H371 109.470 3.000
MLK H373 C37 H372 109.470 3.000
MLK H373 C37 H371 109.470 3.000
MLK H372 C37 H371 109.470 3.000
MLK C32 C31 H31 108.340 3.000
MLK C32 C31 C38 111.000 3.000
MLK C32 C31 C30 111.000 3.000
MLK H31 C31 C38 108.340 3.000
MLK H31 C31 C30 108.340 3.000
MLK C38 C31 C30 111.000 3.000
MLK C31 C38 H38 108.340 3.000
MLK C31 C38 O38 109.470 3.000
MLK C31 C38 C34 111.000 3.000
MLK H38 C38 O38 109.470 3.000
MLK H38 C38 C34 108.340 3.000
MLK O38 C38 C34 109.470 3.000
MLK C38 O38 C39 111.800 3.000
MLK O38 C39 H393 109.470 3.000
MLK O38 C39 H392 109.470 3.000
MLK O38 C39 H391 109.470 3.000
MLK H393 C39 H392 109.470 3.000
MLK H393 C39 H391 109.470 3.000
MLK H392 C39 H391 109.470 3.000
MLK C38 C34 H34 108.340 3.000
MLK C38 C34 C33 111.000 3.000
MLK C38 C34 C35 111.000 3.000
MLK H34 C34 C33 108.340 3.000
MLK H34 C34 C35 108.340 3.000
MLK C33 C34 C35 111.000 3.000
MLK C34 C33 H332 109.470 3.000
MLK C34 C33 H331 109.470 3.000
MLK C34 C33 C30 111.000 3.000
MLK H332 C33 H331 107.900 3.000
MLK H332 C33 C30 109.470 3.000
MLK H331 C33 C30 109.470 3.000
MLK C31 C30 H30 108.340 3.000
MLK C31 C30 C18 111.000 3.000
MLK C31 C30 C33 111.000 3.000
MLK H30 C30 C18 108.340 3.000
MLK H30 C30 C33 108.340 3.000
MLK C18 C30 C33 111.000 3.000
MLK C30 C18 C19 111.000 3.000
MLK C30 C18 C17 111.000 3.000
MLK C30 C18 C26 111.000 3.000
MLK C17 C18 C26 111.000 3.000
MLK C19 C18 C17 111.000 3.000
MLK C19 C18 C26 111.000 3.000
MLK C18 C19 H19 108.340 3.000
MLK C18 C19 O19 109.470 3.000
MLK C18 C19 C20 111.000 3.000
MLK H19 C19 O19 109.470 3.000
MLK H19 C19 C20 108.340 3.000
MLK O19 C19 C20 109.470 3.000
MLK C19 O19 C22 111.800 3.000
MLK O19 C22 H223 109.470 3.000
MLK O19 C22 H222 109.470 3.000
MLK O19 C22 H221 109.470 3.000
MLK H223 C22 H222 109.470 3.000
MLK H223 C22 H221 109.470 3.000
MLK H222 C22 H221 109.470 3.000
MLK C19 C20 H201 109.470 3.000
MLK C19 C20 H202 109.470 3.000
MLK C19 C20 C21 111.000 3.000
MLK H201 C20 H202 107.900 3.000
MLK H201 C20 C21 109.470 3.000
MLK H202 C20 C21 109.470 3.000
MLK C20 C21 H212 109.470 3.000
MLK C20 C21 H211 109.470 3.000
MLK C20 C21 C16 111.000 3.000
MLK H212 C21 H211 107.900 3.000
MLK H212 C21 C16 109.470 3.000
MLK H211 C21 C16 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
MLK var_1 O13 C13 C1 C6 -0.331 20.000 1
MLK CONST_1 C13 C1 C2 C3 180.000 0.000 0
MLK CONST_2 C1 C2 C3 C4 0.000 0.000 0
MLK CONST_3 C2 C3 C4 C5 0.000 0.000 0
MLK CONST_4 C3 C4 C5 C6 0.000 0.000 0
MLK CONST_5 C13 C1 C6 N7 0.000 0.000 0
MLK CONST_6 C1 C6 C5 C4 0.000 0.000 0
MLK var_2 C1 C6 N7 C8 -90.632 20.000 1
MLK CONST_7 C6 N7 C11 C10 180.000 0.000 0
MLK var_3 N7 C11 C10 C9 0.000 20.000 3
MLK var_4 C11 C10 C12 H121 174.332 20.000 3
MLK var_5 C11 C10 C9 C8 0.000 20.000 3
MLK CONST_8 C6 N7 C8 O8 0.000 0.000 0
MLK var_6 N7 C8 C9 C10 0.000 20.000 3
MLK var_7 O13 C13 O14 C15 -0.045 20.000 1
MLK var_8 C13 O14 C15 C16 -179.967 20.000 1
MLK var_9 O14 C15 C16 C23 -59.983 20.000 1
MLK var_10 C15 C16 C21 C20 180.000 20.000 1
MLK var_11 C15 C16 C17 C28 60.000 20.000 1
MLK var_12 C15 C16 C23 N23 -166.975 20.000 1
MLK var_13 C16 C23 N23 C26 49.123 20.000 1
MLK var_14 C23 N23 C24 C25 76.209 20.000 1
MLK var_15 N23 C24 C25 H251 -59.990 20.000 3
MLK var_16 C23 N23 C26 C27 49.276 20.000 1
MLK var_17 N23 C26 C27 C32 180.000 20.000 1
MLK var_18 C26 C27 O27 H27 -177.802 20.000 1
MLK var_19 C26 C27 C28 C17 -30.000 20.000 1
MLK var_20 C27 C28 O28 C29 -91.428 20.000 1
MLK var_21 C28 O28 C29 H291 -60.029 20.000 1
MLK var_22 C27 C28 C17 C16 90.000 20.000 3
MLK var_23 C26 C27 C32 C31 66.931 20.000 1
MLK var_24 C27 C32 O32 H32 174.897 20.000 1
MLK var_25 C27 C32 C36 C35 146.037 20.000 1
MLK var_26 C32 C36 C35 O35 92.027 20.000 3
MLK var_27 C36 C35 O35 C37 85.439 20.000 1
MLK var_28 C35 O35 C37 H371 179.998 20.000 1
MLK var_29 C27 C32 C31 C30 -52.973 20.000 1
MLK var_30 C32 C31 C38 C34 60.000 20.000 3
MLK var_31 C31 C38 O38 C39 -149.986 20.000 1
MLK var_32 C38 O38 C39 H391 179.990 20.000 1
MLK var_33 C31 C38 C34 C33 30.000 20.000 3
MLK var_34 C38 C34 C35 C36 60.116 20.000 3
MLK var_35 C38 C34 C33 C30 0.000 20.000 3
MLK var_36 C32 C31 C30 C18 60.000 20.000 3
MLK var_37 C31 C30 C33 C34 -30.000 20.000 3
MLK var_38 C31 C30 C18 C19 177.967 20.000 1
MLK var_39 C30 C18 C17 C28 -90.000 20.000 1
MLK var_40 C30 C18 C26 N23 180.000 20.000 1
MLK var_41 C30 C18 C19 C20 180.000 20.000 1
MLK var_42 C18 C19 O19 C22 -143.359 20.000 1
MLK var_43 C19 O19 C22 H221 -179.995 20.000 1
MLK var_44 C18 C19 C20 C21 60.000 20.000 3
MLK var_45 C19 C20 C21 C16 -60.000 20.000 3
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
MLK chir_01 C10 C9 C12 C11 positiv
MLK chir_02 C16 C15 C21 C17 negativ
MLK chir_03 C19 C20 O19 C18 positiv
MLK chir_04 C18 C19 C17 C26 negativ
MLK chir_05 C17 C16 C18 C28 positiv
MLK chir_06 C26 C18 N23 C27 positiv
MLK chir_07 N23 C26 C24 C23 negativ
MLK chir_08 C30 C18 C33 C31 positiv
MLK chir_09 C34 C33 C35 C38 positiv
MLK chir_10 C35 C34 O35 C36 negativ
MLK chir_11 C31 C30 C38 C32 positiv
MLK chir_12 C38 C34 C31 O38 negativ
MLK chir_13 C32 C36 C31 O32 positiv
MLK chir_14 C27 C26 C32 O27 positiv
MLK chir_15 C28 C17 C27 O28 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
MLK plan-1 C8 0.020
MLK plan-1 O8 0.020
MLK plan-1 C9 0.020
MLK plan-1 N7 0.020
MLK plan-2 C11 0.020
MLK plan-2 C10 0.020
MLK plan-2 O11 0.020
MLK plan-2 N7 0.020
MLK plan-3 N7 0.020
MLK plan-3 C8 0.020
MLK plan-3 C11 0.020
MLK plan-3 C6 0.020
MLK plan-4 C6 0.020
MLK plan-4 N7 0.020
MLK plan-4 C5 0.020
MLK plan-4 C1 0.020
MLK plan-4 C4 0.020
MLK plan-4 C3 0.020
MLK plan-4 C2 0.020
MLK plan-4 H5 0.020
MLK plan-4 H4 0.020
MLK plan-4 H3 0.020
MLK plan-4 H2 0.020
MLK plan-4 C13 0.020
MLK plan-5 C13 0.020
MLK plan-5 C1 0.020
MLK plan-5 O13 0.020
MLK plan-5 O14 0.020
# ------------------------------------------------------
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