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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
LMZ LMZ '5-NITROSO-6-RIBITYL-AMINO-2,4(1H,3H)' non-polymer 34 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LMZ
#
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
LMZ O2 O O 0.000 0.000 0.000 0.000
LMZ C2 C CR6 0.000 -1.011 -0.085 -0.668
LMZ N3 N NR16 0.000 -0.893 -0.206 -2.000
LMZ HN3 H H 0.000 0.054 -0.225 -2.430
LMZ C4 C CR6 0.000 -1.982 -0.302 -2.788
LMZ O4 O O 0.000 -1.870 -0.411 -3.994
LMZ C5 C CR6 0.000 -3.316 -0.273 -2.151
LMZ N5 N N 0.000 -4.419 -0.364 -2.868
LMZ O52 O O 0.000 -4.351 -0.570 -4.067
LMZ C6 C CR6 0.000 -3.367 -0.143 -0.733
LMZ N1 N NR16 0.000 -2.197 -0.048 -0.044
LMZ HN1 H H 0.000 -2.224 0.055 0.990
LMZ N7 N NH1 0.000 -4.549 -0.109 -0.086
LMZ HN7 H H 0.000 -5.412 -0.098 -0.611
LMZ C8 C CH2 0.000 -4.584 -0.088 1.377
LMZ H81 H H 0.000 -4.058 0.797 1.740
LMZ H82 H H 0.000 -4.095 -0.984 1.764
LMZ C9 C CH1 0.000 -6.037 -0.051 1.853
LMZ H9 H H 0.000 -6.565 -0.943 1.487
LMZ O9 O OH1 0.000 -6.676 1.120 1.344
LMZ HO9 H H 0.000 -6.211 1.905 1.666
LMZ C10 C CH1 0.000 -6.074 -0.028 3.382
LMZ H10 H H 0.000 -5.547 0.864 3.748
LMZ O10 O OH1 0.000 -5.436 -1.201 3.891
LMZ HO10 H H 0.000 -5.900 -1.985 3.568
LMZ C11 C CH1 0.000 -7.528 0.008 3.857
LMZ H11 H H 0.000 -8.055 -0.884 3.491
LMZ O11 O OH1 0.000 -8.166 1.180 3.348
LMZ HO11 H H 0.000 -7.701 1.965 3.670
LMZ C12 C CH2 0.000 -7.564 0.031 5.386
LMZ H121 H H 0.000 -7.039 0.917 5.749
LMZ H122 H H 0.000 -7.075 -0.865 5.774
LMZ O12 O OH1 0.000 -8.921 0.065 5.830
LMZ HO12 H H 0.000 -8.943 0.079 6.797
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
LMZ O2 n/a C2 START
LMZ C2 O2 N3 .
LMZ N3 C2 C4 .
LMZ HN3 N3 . .
LMZ C4 N3 C5 .
LMZ O4 C4 . .
LMZ C5 C4 C6 .
LMZ N5 C5 O52 .
LMZ O52 N5 . .
LMZ C6 C5 N7 .
LMZ N1 C6 HN1 .
LMZ HN1 N1 . .
LMZ N7 C6 C8 .
LMZ HN7 N7 . .
LMZ C8 N7 C9 .
LMZ H81 C8 . .
LMZ H82 C8 . .
LMZ C9 C8 C10 .
LMZ H9 C9 . .
LMZ O9 C9 HO9 .
LMZ HO9 O9 . .
LMZ C10 C9 C11 .
LMZ H10 C10 . .
LMZ O10 C10 HO10 .
LMZ HO10 O10 . .
LMZ C11 C10 C12 .
LMZ H11 C11 . .
LMZ O11 C11 HO11 .
LMZ HO11 O11 . .
LMZ C12 C11 O12 .
LMZ H121 C12 . .
LMZ H122 C12 . .
LMZ O12 C12 HO12 .
LMZ HO12 O12 . END
LMZ N1 C2 . 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
LMZ N1 C2 single 1.337 0.020
LMZ N1 C6 single 1.337 0.020
LMZ HN1 N1 single 1.040 0.020
LMZ N3 C2 single 1.337 0.020
LMZ C2 O2 double 1.250 0.020
LMZ C4 N3 single 1.337 0.020
LMZ HN3 N3 single 1.040 0.020
LMZ C5 C4 single 1.487 0.020
LMZ O4 C4 double 1.250 0.020
LMZ C6 C5 double 1.487 0.020
LMZ N5 C5 single 1.400 0.020
LMZ N7 C6 single 1.350 0.020
LMZ C8 N7 single 1.450 0.020
LMZ HN7 N7 single 1.010 0.020
LMZ C9 C8 single 1.524 0.020
LMZ H81 C8 single 1.092 0.020
LMZ H82 C8 single 1.092 0.020
LMZ O9 C9 single 1.432 0.020
LMZ C10 C9 single 1.524 0.020
LMZ H9 C9 single 1.099 0.020
LMZ HO9 O9 single 0.967 0.020
LMZ O10 C10 single 1.432 0.020
LMZ C11 C10 single 1.524 0.020
LMZ H10 C10 single 1.099 0.020
LMZ HO10 O10 single 0.967 0.020
LMZ O11 C11 single 1.432 0.020
LMZ C12 C11 single 1.524 0.020
LMZ H11 C11 single 1.099 0.020
LMZ HO11 O11 single 0.967 0.020
LMZ O12 C12 single 1.432 0.020
LMZ H121 C12 single 1.092 0.020
LMZ H122 C12 single 1.092 0.020
LMZ HO12 O12 single 0.967 0.020
LMZ O52 N5 double 1.220 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
LMZ O2 C2 N3 120.000 3.000
LMZ O2 C2 N1 120.000 3.000
LMZ N3 C2 N1 120.000 3.000
LMZ C2 N3 HN3 120.000 3.000
LMZ C2 N3 C4 120.000 3.000
LMZ HN3 N3 C4 120.000 3.000
LMZ N3 C4 O4 120.000 3.000
LMZ N3 C4 C5 120.000 3.000
LMZ O4 C4 C5 120.000 3.000
LMZ C4 C5 N5 120.000 3.000
LMZ C4 C5 C6 120.000 3.000
LMZ N5 C5 C6 120.000 3.000
LMZ C5 N5 O52 120.000 3.000
LMZ C5 C6 N1 120.000 3.000
LMZ C5 C6 N7 120.000 3.000
LMZ N1 C6 N7 120.000 3.000
LMZ C6 N1 HN1 120.000 3.000
LMZ C6 N1 C2 120.000 3.000
LMZ HN1 N1 C2 120.000 3.000
LMZ C6 N7 HN7 120.000 3.000
LMZ C6 N7 C8 120.000 3.000
LMZ HN7 N7 C8 118.500 3.000
LMZ N7 C8 H81 109.470 3.000
LMZ N7 C8 H82 109.470 3.000
LMZ N7 C8 C9 110.000 3.000
LMZ H81 C8 H82 107.900 3.000
LMZ H81 C8 C9 109.470 3.000
LMZ H82 C8 C9 109.470 3.000
LMZ C8 C9 H9 108.340 3.000
LMZ C8 C9 O9 109.470 3.000
LMZ C8 C9 C10 111.000 3.000
LMZ H9 C9 O9 109.470 3.000
LMZ H9 C9 C10 108.340 3.000
LMZ O9 C9 C10 109.470 3.000
LMZ C9 O9 HO9 109.470 3.000
LMZ C9 C10 H10 108.340 3.000
LMZ C9 C10 O10 109.470 3.000
LMZ C9 C10 C11 111.000 3.000
LMZ H10 C10 O10 109.470 3.000
LMZ H10 C10 C11 108.340 3.000
LMZ O10 C10 C11 109.470 3.000
LMZ C10 O10 HO10 109.470 3.000
LMZ C10 C11 H11 108.340 3.000
LMZ C10 C11 O11 109.470 3.000
LMZ C10 C11 C12 111.000 3.000
LMZ H11 C11 O11 109.470 3.000
LMZ H11 C11 C12 108.340 3.000
LMZ O11 C11 C12 109.470 3.000
LMZ C11 O11 HO11 109.470 3.000
LMZ C11 C12 H121 109.470 3.000
LMZ C11 C12 H122 109.470 3.000
LMZ C11 C12 O12 109.470 3.000
LMZ H121 C12 H122 107.900 3.000
LMZ H121 C12 O12 109.470 3.000
LMZ H122 C12 O12 109.470 3.000
LMZ C12 O12 HO12 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
LMZ CONST_1 O2 C2 N3 C4 180.000 0.000 0
LMZ CONST_2 C2 N3 C4 C5 0.000 0.000 0
LMZ CONST_3 N3 C4 C5 C6 0.000 0.000 0
LMZ var_1 C4 C5 N5 O52 5.212 20.000 1
LMZ CONST_4 C4 C5 C6 N7 180.000 0.000 0
LMZ CONST_5 C5 C6 N1 C2 0.000 0.000 0
LMZ CONST_6 C6 N1 C2 O2 180.000 0.000 0
LMZ var_2 C5 C6 N7 C8 174.897 20.000 1
LMZ var_3 C6 N7 C8 C9 -179.967 20.000 3
LMZ var_4 N7 C8 C9 C10 -179.951 20.000 3
LMZ var_5 C8 C9 O9 HO9 -60.041 20.000 1
LMZ var_6 C8 C9 C10 C11 -179.959 20.000 3
LMZ var_7 C9 C10 O10 HO10 -59.957 20.000 1
LMZ var_8 C9 C10 C11 C12 180.000 20.000 3
LMZ var_9 C10 C11 O11 HO11 -59.996 20.000 1
LMZ var_10 C10 C11 C12 O12 179.971 20.000 3
LMZ var_11 C11 C12 O12 HO12 179.985 20.000 1
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
LMZ chir_01 C9 C8 O9 C10 positiv
LMZ chir_02 C10 C9 O10 C11 positiv
LMZ chir_03 C11 C10 O11 C12 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
LMZ plan-1 N1 0.020
LMZ plan-1 C2 0.020
LMZ plan-1 C6 0.020
LMZ plan-1 HN1 0.020
LMZ plan-1 N3 0.020
LMZ plan-1 C4 0.020
LMZ plan-1 C5 0.020
LMZ plan-1 O2 0.020
LMZ plan-1 HN3 0.020
LMZ plan-1 O4 0.020
LMZ plan-1 N5 0.020
LMZ plan-1 N7 0.020
LMZ plan-1 HN7 0.020
LMZ plan-2 N7 0.020
LMZ plan-2 C6 0.020
LMZ plan-2 C8 0.020
LMZ plan-2 HN7 0.020
LMZ plan-3 N5 0.020
LMZ plan-3 C5 0.020
LMZ plan-3 O52 0.020
# ------------------------------------------------------
|
