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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
MYX MYX '"(2Z,6E)-7-{2'-[(2E,4E)-1,6-DIMETHYL' non-polymer 66 33 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MYX
#
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
MYX O1 O O 0.000 0.000 0.000 0.000
MYX C1 C C 0.000 0.844 0.375 0.793
MYX N1 N NH2 0.000 2.085 -0.148 0.754
MYX HN12 H H 0.000 2.321 -0.854 0.066
MYX HN11 H H 0.000 2.791 0.161 1.412
MYX C2 C C1 0.000 0.521 1.364 1.757
MYX H2 H H 0.000 1.289 1.760 2.401
MYX C3 C C 0.000 -0.742 1.808 1.867
MYX O2 O O2 0.000 -1.725 1.232 1.146
MYX C4 C CH3 0.000 -2.749 0.448 1.810
MYX H43 H H 0.000 -3.340 -0.057 1.087
MYX H42 H H 0.000 -2.296 -0.266 2.450
MYX H41 H H 0.000 -3.373 1.085 2.385
MYX C5 C CH1 0.000 -1.061 2.951 2.797
MYX H5 H H 0.000 -0.129 3.343 3.228
MYX C6 C CH3 0.000 -1.973 2.454 3.921
MYX H63 H H 0.000 -1.553 1.586 4.360
MYX H62 H H 0.000 -2.071 3.209 4.657
MYX H61 H H 0.000 -2.928 2.221 3.525
MYX C7 C CH1 0.000 -1.769 4.060 2.018
MYX H7 H H 0.000 -1.952 4.915 2.684
MYX O3 O O2 0.000 -0.948 4.474 0.924
MYX C8 C CH3 0.000 -0.061 5.474 1.430
MYX H83 H H 0.000 0.470 5.089 2.262
MYX H82 H H 0.000 0.626 5.753 0.673
MYX H81 H H 0.000 -0.619 6.323 1.730
MYX C9 C C1 0.000 -3.083 3.544 1.491
MYX H9 H H 0.000 -3.101 2.702 0.819
MYX C10 C C1 0.000 -4.219 4.126 1.855
MYX H10 H H 0.000 -4.201 4.968 2.527
MYX C11 C CR5 0.000 -5.507 3.620 1.339
MYX N2 N NRD5 0.000 -5.537 2.590 0.509
MYX C13 C CR5 0.000 -6.680 2.119 0.040
MYX S1 S S2 0.000 -7.862 3.216 0.810
MYX C12 C CR15 0.000 -6.685 4.217 1.710
MYX H12 H H 0.000 -6.855 5.061 2.367
MYX C14 C CR5 0.000 -6.917 0.989 -0.882
MYX N3 N NRD5 0.000 -8.145 0.653 -1.252
MYX C16 C CR5 0.000 -8.363 -0.345 -2.073
MYX S2 S S2 0.000 -6.759 -0.927 -2.393
MYX C15 C CR15 0.000 -5.875 0.248 -1.379
MYX H15 H H 0.000 -4.811 0.348 -1.204
MYX C17 C CH1 0.000 -9.677 -0.861 -2.600
MYX H17 H H 0.000 -10.499 -0.256 -2.192
MYX C18 C CH3 0.000 -9.685 -0.769 -4.128
MYX H183 H H 0.000 -9.559 0.241 -4.423
MYX H182 H H 0.000 -8.893 -1.351 -4.522
MYX H181 H H 0.000 -10.608 -1.132 -4.500
MYX C19 C C1 0.000 -9.856 -2.298 -2.183
MYX H19 H H 0.000 -9.141 -3.042 -2.493
MYX C20 C C1 0.000 -10.895 -2.648 -1.434
MYX H20 H H 0.000 -11.610 -1.904 -1.125
MYX C21 C C1 0.000 -11.071 -4.051 -1.027
MYX H21 H H 0.000 -10.356 -4.795 -1.337
MYX C22 C C1 0.000 -12.110 -4.401 -0.278
MYX H22 H H 0.000 -12.825 -3.658 0.031
MYX C23 C CH1 0.000 -12.289 -5.838 0.139
MYX H23 H H 0.000 -11.467 -6.443 -0.269
MYX C25 C CH3 0.000 -13.623 -6.363 -0.397
MYX H253 H H 0.000 -13.750 -7.373 -0.105
MYX H252 H H 0.000 -14.416 -5.781 -0.005
MYX H251 H H 0.000 -13.629 -6.300 -1.455
MYX C24 C CH3 0.000 -12.282 -5.931 1.666
MYX H243 H H 0.000 -13.074 -5.349 2.060
MYX H242 H H 0.000 -12.407 -6.941 1.961
MYX H241 H H 0.000 -11.359 -5.568 2.039
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
MYX O1 n/a C1 START
MYX C1 O1 C2 .
MYX N1 C1 HN11 .
MYX HN12 N1 . .
MYX HN11 N1 . .
MYX C2 C1 C3 .
MYX H2 C2 . .
MYX C3 C2 C5 .
MYX O2 C3 C4 .
MYX C4 O2 H41 .
MYX H43 C4 . .
MYX H42 C4 . .
MYX H41 C4 . .
MYX C5 C3 C7 .
MYX H5 C5 . .
MYX C6 C5 H61 .
MYX H63 C6 . .
MYX H62 C6 . .
MYX H61 C6 . .
MYX C7 C5 C9 .
MYX H7 C7 . .
MYX O3 C7 C8 .
MYX C8 O3 H81 .
MYX H83 C8 . .
MYX H82 C8 . .
MYX H81 C8 . .
MYX C9 C7 C10 .
MYX H9 C9 . .
MYX C10 C9 C11 .
MYX H10 C10 . .
MYX C11 C10 N2 .
MYX N2 C11 C13 .
MYX C13 N2 C14 .
MYX S1 C13 C12 .
MYX C12 S1 H12 .
MYX H12 C12 . .
MYX C14 C13 N3 .
MYX N3 C14 C16 .
MYX C16 N3 C17 .
MYX S2 C16 C15 .
MYX C15 S2 H15 .
MYX H15 C15 . .
MYX C17 C16 C19 .
MYX H17 C17 . .
MYX C18 C17 H181 .
MYX H183 C18 . .
MYX H182 C18 . .
MYX H181 C18 . .
MYX C19 C17 C20 .
MYX H19 C19 . .
MYX C20 C19 C21 .
MYX H20 C20 . .
MYX C21 C20 C22 .
MYX H21 C21 . .
MYX C22 C21 C23 .
MYX H22 C22 . .
MYX C23 C22 C24 .
MYX H23 C23 . .
MYX C25 C23 H251 .
MYX H253 C25 . .
MYX H252 C25 . .
MYX H251 C25 . .
MYX C24 C23 H241 .
MYX H243 C24 . .
MYX H242 C24 . .
MYX H241 C24 . END
MYX C11 C12 . ADD
MYX C14 C15 . 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
MYX C1 O1 double 1.220 0.020
MYX N1 C1 single 1.332 0.020
MYX C2 C1 single 1.475 0.020
MYX HN11 N1 single 1.010 0.020
MYX HN12 N1 single 1.010 0.020
MYX C3 C2 double 1.340 0.020
MYX H2 C2 single 1.077 0.020
MYX O2 C3 single 1.454 0.020
MYX C5 C3 single 1.500 0.020
MYX C4 O2 single 1.426 0.020
MYX H41 C4 single 1.059 0.020
MYX H42 C4 single 1.059 0.020
MYX H43 C4 single 1.059 0.020
MYX C6 C5 single 1.524 0.020
MYX C7 C5 single 1.524 0.020
MYX H5 C5 single 1.099 0.020
MYX H61 C6 single 1.059 0.020
MYX H62 C6 single 1.059 0.020
MYX H63 C6 single 1.059 0.020
MYX O3 C7 single 1.426 0.020
MYX C9 C7 single 1.510 0.020
MYX H7 C7 single 1.099 0.020
MYX C8 O3 single 1.426 0.020
MYX H81 C8 single 1.059 0.020
MYX H82 C8 single 1.059 0.020
MYX H83 C8 single 1.059 0.020
MYX C10 C9 double 1.330 0.020
MYX H9 C9 single 1.077 0.020
MYX C11 C10 single 1.483 0.020
MYX H10 C10 single 1.077 0.020
MYX C11 C12 double 1.387 0.020
MYX N2 C11 single 1.350 0.020
MYX C12 S1 single 1.745 0.020
MYX H12 C12 single 1.083 0.020
MYX C13 N2 double 1.350 0.020
MYX C14 C13 single 1.490 0.020
MYX S1 C13 single 1.745 0.020
MYX C14 C15 double 1.387 0.020
MYX N3 C14 single 1.350 0.020
MYX C15 S2 single 1.745 0.020
MYX H15 C15 single 1.083 0.020
MYX C16 N3 double 1.350 0.020
MYX C17 C16 single 1.480 0.020
MYX S2 C16 single 1.745 0.020
MYX C18 C17 single 1.524 0.020
MYX C19 C17 single 1.510 0.020
MYX H17 C17 single 1.099 0.020
MYX H181 C18 single 1.059 0.020
MYX H182 C18 single 1.059 0.020
MYX H183 C18 single 1.059 0.020
MYX C20 C19 double 1.330 0.020
MYX H19 C19 single 1.077 0.020
MYX C21 C20 single 1.460 0.020
MYX H20 C20 single 1.077 0.020
MYX C22 C21 double 1.330 0.020
MYX H21 C21 single 1.077 0.020
MYX C23 C22 single 1.510 0.020
MYX H22 C22 single 1.077 0.020
MYX C24 C23 single 1.524 0.020
MYX C25 C23 single 1.524 0.020
MYX H23 C23 single 1.099 0.020
MYX H241 C24 single 1.059 0.020
MYX H242 C24 single 1.059 0.020
MYX H243 C24 single 1.059 0.020
MYX H251 C25 single 1.059 0.020
MYX H252 C25 single 1.059 0.020
MYX H253 C25 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
MYX O1 C1 N1 123.000 3.000
MYX O1 C1 C2 120.500 3.000
MYX N1 C1 C2 120.000 3.000
MYX C1 N1 HN12 120.000 3.000
MYX C1 N1 HN11 120.000 3.000
MYX HN12 N1 HN11 120.000 3.000
MYX C1 C2 H2 120.000 3.000
MYX C1 C2 C3 120.000 3.000
MYX H2 C2 C3 120.000 3.000
MYX C2 C3 O2 120.000 3.000
MYX C2 C3 C5 120.000 3.000
MYX O2 C3 C5 120.000 3.000
MYX C3 O2 C4 120.000 3.000
MYX O2 C4 H43 109.470 3.000
MYX O2 C4 H42 109.470 3.000
MYX O2 C4 H41 109.470 3.000
MYX H43 C4 H42 109.470 3.000
MYX H43 C4 H41 109.470 3.000
MYX H42 C4 H41 109.470 3.000
MYX C3 C5 H5 108.810 3.000
MYX C3 C5 C6 109.470 3.000
MYX C3 C5 C7 109.470 3.000
MYX H5 C5 C6 108.340 3.000
MYX H5 C5 C7 108.340 3.000
MYX C6 C5 C7 111.000 3.000
MYX C5 C6 H63 109.470 3.000
MYX C5 C6 H62 109.470 3.000
MYX C5 C6 H61 109.470 3.000
MYX H63 C6 H62 109.470 3.000
MYX H63 C6 H61 109.470 3.000
MYX H62 C6 H61 109.470 3.000
MYX C5 C7 H7 108.340 3.000
MYX C5 C7 O3 109.470 3.000
MYX C5 C7 C9 109.470 3.000
MYX H7 C7 O3 109.470 3.000
MYX H7 C7 C9 108.810 3.000
MYX O3 C7 C9 109.500 3.000
MYX C7 O3 C8 111.800 3.000
MYX O3 C8 H83 109.470 3.000
MYX O3 C8 H82 109.470 3.000
MYX O3 C8 H81 109.470 3.000
MYX H83 C8 H82 109.470 3.000
MYX H83 C8 H81 109.470 3.000
MYX H82 C8 H81 109.470 3.000
MYX C7 C9 H9 120.000 3.000
MYX C7 C9 C10 120.000 3.000
MYX H9 C9 C10 120.000 3.000
MYX C9 C10 H10 120.000 3.000
MYX C9 C10 C11 120.000 3.000
MYX H10 C10 C11 120.000 3.000
MYX C10 C11 N2 108.000 3.000
MYX C10 C11 C12 108.000 3.000
MYX N2 C11 C12 108.000 3.000
MYX C11 N2 C13 108.000 3.000
MYX N2 C13 S1 108.000 3.000
MYX N2 C13 C14 108.000 3.000
MYX S1 C13 C14 108.000 3.000
MYX C13 S1 C12 97.189 3.000
MYX S1 C12 H12 108.000 3.000
MYX S1 C12 C11 108.000 3.000
MYX H12 C12 C11 126.000 3.000
MYX C13 C14 N3 108.000 3.000
MYX C13 C14 C15 108.000 3.000
MYX N3 C14 C15 108.000 3.000
MYX C14 N3 C16 108.000 3.000
MYX N3 C16 S2 108.000 3.000
MYX N3 C16 C17 126.000 3.000
MYX S2 C16 C17 108.000 3.000
MYX C16 S2 C15 97.592 3.000
MYX S2 C15 H15 108.000 3.000
MYX S2 C15 C14 108.000 3.000
MYX H15 C15 C14 126.000 3.000
MYX C16 C17 H17 109.470 3.000
MYX C16 C17 C18 109.470 3.000
MYX C16 C17 C19 109.500 3.000
MYX H17 C17 C18 108.340 3.000
MYX H17 C17 C19 108.810 3.000
MYX C18 C17 C19 109.470 3.000
MYX C17 C18 H183 109.470 3.000
MYX C17 C18 H182 109.470 3.000
MYX C17 C18 H181 109.470 3.000
MYX H183 C18 H182 109.470 3.000
MYX H183 C18 H181 109.470 3.000
MYX H182 C18 H181 109.470 3.000
MYX C17 C19 H19 120.000 3.000
MYX C17 C19 C20 120.000 3.000
MYX H19 C19 C20 120.000 3.000
MYX C19 C20 H20 120.000 3.000
MYX C19 C20 C21 120.000 3.000
MYX H20 C20 C21 120.000 3.000
MYX C20 C21 H21 120.000 3.000
MYX C20 C21 C22 120.000 3.000
MYX H21 C21 C22 120.000 3.000
MYX C21 C22 H22 120.000 3.000
MYX C21 C22 C23 120.000 3.000
MYX H22 C22 C23 120.000 3.000
MYX C22 C23 H23 108.810 3.000
MYX C22 C23 C25 109.470 3.000
MYX C22 C23 C24 109.470 3.000
MYX H23 C23 C25 108.340 3.000
MYX H23 C23 C24 108.340 3.000
MYX C25 C23 C24 111.000 3.000
MYX C23 C25 H253 109.470 3.000
MYX C23 C25 H252 109.470 3.000
MYX C23 C25 H251 109.470 3.000
MYX H253 C25 H252 109.470 3.000
MYX H253 C25 H251 109.470 3.000
MYX H252 C25 H251 109.470 3.000
MYX C23 C24 H243 109.470 3.000
MYX C23 C24 H242 109.470 3.000
MYX C23 C24 H241 109.470 3.000
MYX H243 C24 H242 109.470 3.000
MYX H243 C24 H241 109.470 3.000
MYX H242 C24 H241 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
MYX CONST_1 O1 C1 N1 HN11 180.000 0.000 0
MYX var_1 O1 C1 C2 C3 5.439 20.000 1
MYX CONST_2 C1 C2 C3 C5 -174.160 0.000 0
MYX var_2 C2 C3 O2 C4 111.328 20.000 1
MYX var_3 C3 O2 C4 H41 69.302 20.000 1
MYX var_4 C2 C3 C5 C7 124.866 20.000 3
MYX var_5 C3 C5 C6 H61 -69.055 20.000 3
MYX var_6 C3 C5 C7 C9 63.079 20.000 3
MYX var_7 C5 C7 O3 C8 -86.412 20.000 1
MYX var_8 C7 O3 C8 H81 -64.822 20.000 1
MYX var_9 C5 C7 C9 C10 119.999 20.000 1
MYX CONST_3 C7 C9 C10 C11 -179.971 0.000 0
MYX var_10 C9 C10 C11 N2 -0.279 20.000 1
MYX CONST_4 C10 C11 C12 S1 180.000 0.000 0
MYX CONST_5 C10 C11 N2 C13 180.000 0.000 0
MYX CONST_6 C11 N2 C13 C14 180.000 0.000 0
MYX CONST_7 N2 C13 S1 C12 0.000 0.000 0
MYX CONST_8 C13 S1 C12 C11 0.000 0.000 0
MYX CONST_9 N2 C13 C14 N3 180.000 0.000 0
MYX CONST_10 C13 C14 C15 S2 180.000 0.000 0
MYX CONST_11 C13 C14 N3 C16 180.000 0.000 0
MYX CONST_12 C14 N3 C16 C17 180.000 0.000 0
MYX CONST_13 N3 C16 S2 C15 0.000 0.000 0
MYX CONST_14 C16 S2 C15 C14 0.000 0.000 0
MYX var_11 N3 C16 C17 C19 -119.659 20.000 1
MYX var_12 C16 C17 C18 H181 179.967 20.000 3
MYX var_13 C16 C17 C19 C20 120.023 20.000 1
MYX CONST_15 C17 C19 C20 C21 179.981 0.000 0
MYX var_14 C19 C20 C21 C22 180.000 20.000 1
MYX CONST_16 C20 C21 C22 C23 -179.981 0.000 0
MYX var_15 C21 C22 C23 C24 120.036 20.000 1
MYX var_16 C22 C23 C25 H251 60.008 20.000 3
MYX var_17 C22 C23 C24 H241 -59.995 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
MYX chir_01 C5 C3 C6 C7 positiv
MYX chir_02 C7 C5 O3 C9 negativ
MYX chir_03 C17 C16 C18 C19 negativ
MYX chir_04 C23 C22 C24 C25 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
MYX plan-1 C1 0.020
MYX plan-1 O1 0.020
MYX plan-1 N1 0.020
MYX plan-1 C2 0.020
MYX plan-1 HN12 0.020
MYX plan-1 HN11 0.020
MYX plan-1 H2 0.020
MYX plan-2 N1 0.020
MYX plan-2 C1 0.020
MYX plan-2 HN11 0.020
MYX plan-2 HN12 0.020
MYX plan-3 C2 0.020
MYX plan-3 C1 0.020
MYX plan-3 C3 0.020
MYX plan-3 H2 0.020
MYX plan-3 O2 0.020
MYX plan-3 C5 0.020
MYX plan-4 C9 0.020
MYX plan-4 C7 0.020
MYX plan-4 C10 0.020
MYX plan-4 H9 0.020
MYX plan-4 C11 0.020
MYX plan-4 H10 0.020
MYX plan-5 C11 0.020
MYX plan-5 C10 0.020
MYX plan-5 C12 0.020
MYX plan-5 N2 0.020
MYX plan-5 C13 0.020
MYX plan-5 S1 0.020
MYX plan-5 H12 0.020
MYX plan-5 C14 0.020
MYX plan-5 H10 0.020
MYX plan-6 C14 0.020
MYX plan-6 C13 0.020
MYX plan-6 C15 0.020
MYX plan-6 N3 0.020
MYX plan-6 C16 0.020
MYX plan-6 S2 0.020
MYX plan-6 H15 0.020
MYX plan-6 C17 0.020
MYX plan-7 C19 0.020
MYX plan-7 C17 0.020
MYX plan-7 C20 0.020
MYX plan-7 H19 0.020
MYX plan-7 C21 0.020
MYX plan-7 H20 0.020
MYX plan-7 H21 0.020
MYX plan-8 C21 0.020
MYX plan-8 C20 0.020
MYX plan-8 C22 0.020
MYX plan-8 H21 0.020
MYX plan-8 C23 0.020
MYX plan-8 H22 0.020
MYX plan-8 H20 0.020
# ------------------------------------------------------
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