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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
MMN MMN '5-DEOXY-5-{[(1S)-1-HYDROXYETHYL]AMIN' non-polymer 34 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MMN
#
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
MMN O6 O OH1 0.000 0.000 0.000 0.000
MMN HO6 H H 0.000 0.706 -0.654 0.090
MMN C6 C CH2 0.000 -1.268 -0.654 0.089
MMN H61 H H 0.000 -1.353 -1.152 1.058
MMN H62 H H 0.000 -1.351 -1.395 -0.708
MMN C5 C CH1 0.000 -2.385 0.380 -0.054
MMN H5 H H 0.000 -2.247 1.174 0.693
MMN O5 O OH1 0.000 -2.345 0.949 -1.364
MMN HO5 H H 0.000 -2.465 0.250 -2.022
MMN C4 C CH1 0.000 -3.739 -0.298 0.166
MMN H4 H H 0.000 -3.877 -1.092 -0.581
MMN O4 O OH1 0.000 -3.780 -0.865 1.476
MMN HO4 H H 0.000 -3.659 -0.166 2.133
MMN C3 C CH1 0.000 -4.857 0.736 0.022
MMN H3 H H 0.000 -4.868 1.124 -1.006
MMN O3 O OH1 0.000 -4.630 1.813 0.936
MMN HO3 H H 0.000 -4.714 1.489 1.843
MMN C2 C CH1 0.000 -6.203 0.079 0.334
MMN H2 H H 0.000 -6.161 -0.390 1.327
MMN C1 C CH2 0.000 -7.305 1.140 0.318
MMN H11 H H 0.000 -7.128 1.860 1.120
MMN H12 H H 0.000 -8.274 0.660 0.468
MMN O1 O OH1 0.000 -7.297 1.817 -0.941
MMN HO1 H H 0.000 -7.993 2.487 -0.950
MMN N1 N NH1 0.000 -6.495 -0.944 -0.679
MMN HN1 H H 0.000 -6.140 -0.974 -1.625
MMN C7 C CH1 0.000 -7.402 -1.913 -0.052
MMN H7 H H 0.000 -7.329 -1.828 1.042
MMN O7 O OH1 0.000 -8.744 -1.643 -0.461
MMN HO7 H H 0.000 -8.808 -1.718 -1.423
MMN C8 C CH3 0.000 -7.012 -3.329 -0.480
MMN H83 H H 0.000 -6.017 -3.530 -0.177
MMN H82 H H 0.000 -7.666 -4.029 -0.028
MMN H81 H H 0.000 -7.083 -3.413 -1.534
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
MMN O6 n/a C6 START
MMN HO6 O6 . .
MMN C6 O6 C5 .
MMN H61 C6 . .
MMN H62 C6 . .
MMN C5 C6 C4 .
MMN H5 C5 . .
MMN O5 C5 HO5 .
MMN HO5 O5 . .
MMN C4 C5 C3 .
MMN H4 C4 . .
MMN O4 C4 HO4 .
MMN HO4 O4 . .
MMN C3 C4 C2 .
MMN H3 C3 . .
MMN O3 C3 HO3 .
MMN HO3 O3 . .
MMN C2 C3 N1 .
MMN H2 C2 . .
MMN C1 C2 O1 .
MMN H11 C1 . .
MMN H12 C1 . .
MMN O1 C1 HO1 .
MMN HO1 O1 . .
MMN N1 C2 C7 .
MMN HN1 N1 . .
MMN C7 N1 C8 .
MMN H7 C7 . .
MMN O7 C7 HO7 .
MMN HO7 O7 . .
MMN C8 C7 H81 .
MMN H83 C8 . .
MMN H82 C8 . .
MMN H81 C8 . END
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
MMN C8 C7 single 1.524 0.020
MMN H81 C8 single 1.059 0.020
MMN H82 C8 single 1.059 0.020
MMN H83 C8 single 1.059 0.020
MMN O7 C7 single 1.432 0.020
MMN C7 N1 single 1.450 0.020
MMN H7 C7 single 1.099 0.020
MMN HO7 O7 single 0.967 0.020
MMN N1 C2 single 1.450 0.020
MMN HN1 N1 single 1.010 0.020
MMN C1 C2 single 1.524 0.020
MMN C2 C3 single 1.524 0.020
MMN H2 C2 single 1.099 0.020
MMN O1 C1 single 1.432 0.020
MMN H11 C1 single 1.092 0.020
MMN H12 C1 single 1.092 0.020
MMN HO1 O1 single 0.967 0.020
MMN O3 C3 single 1.432 0.020
MMN C3 C4 single 1.524 0.020
MMN H3 C3 single 1.099 0.020
MMN HO3 O3 single 0.967 0.020
MMN O4 C4 single 1.432 0.020
MMN C4 C5 single 1.524 0.020
MMN H4 C4 single 1.099 0.020
MMN HO4 O4 single 0.967 0.020
MMN O5 C5 single 1.432 0.020
MMN C5 C6 single 1.524 0.020
MMN H5 C5 single 1.099 0.020
MMN HO5 O5 single 0.967 0.020
MMN C6 O6 single 1.432 0.020
MMN H61 C6 single 1.092 0.020
MMN H62 C6 single 1.092 0.020
MMN HO6 O6 single 0.967 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
MMN HO6 O6 C6 109.470 3.000
MMN O6 C6 H61 109.470 3.000
MMN O6 C6 H62 109.470 3.000
MMN O6 C6 C5 109.470 3.000
MMN H61 C6 H62 107.900 3.000
MMN H61 C6 C5 109.470 3.000
MMN H62 C6 C5 109.470 3.000
MMN C6 C5 H5 108.340 3.000
MMN C6 C5 O5 109.470 3.000
MMN C6 C5 C4 111.000 3.000
MMN H5 C5 O5 109.470 3.000
MMN H5 C5 C4 108.340 3.000
MMN O5 C5 C4 109.470 3.000
MMN C5 O5 HO5 109.470 3.000
MMN C5 C4 H4 108.340 3.000
MMN C5 C4 O4 109.470 3.000
MMN C5 C4 C3 111.000 3.000
MMN H4 C4 O4 109.470 3.000
MMN H4 C4 C3 108.340 3.000
MMN O4 C4 C3 109.470 3.000
MMN C4 O4 HO4 109.470 3.000
MMN C4 C3 H3 108.340 3.000
MMN C4 C3 O3 109.470 3.000
MMN C4 C3 C2 111.000 3.000
MMN H3 C3 O3 109.470 3.000
MMN H3 C3 C2 108.340 3.000
MMN O3 C3 C2 109.470 3.000
MMN C3 O3 HO3 109.470 3.000
MMN C3 C2 H2 108.340 3.000
MMN C3 C2 C1 111.000 3.000
MMN C3 C2 N1 110.000 3.000
MMN H2 C2 C1 108.340 3.000
MMN H2 C2 N1 108.550 3.000
MMN C1 C2 N1 110.000 3.000
MMN C2 C1 H11 109.470 3.000
MMN C2 C1 H12 109.470 3.000
MMN C2 C1 O1 109.470 3.000
MMN H11 C1 H12 107.900 3.000
MMN H11 C1 O1 109.470 3.000
MMN H12 C1 O1 109.470 3.000
MMN C1 O1 HO1 109.470 3.000
MMN C2 N1 HN1 118.500 3.000
MMN C2 N1 C7 120.000 3.000
MMN HN1 N1 C7 118.500 3.000
MMN N1 C7 H7 108.550 3.000
MMN N1 C7 O7 109.470 3.000
MMN N1 C7 C8 110.000 3.000
MMN H7 C7 O7 109.470 3.000
MMN H7 C7 C8 108.340 3.000
MMN O7 C7 C8 109.470 3.000
MMN C7 O7 HO7 109.470 3.000
MMN C7 C8 H83 109.470 3.000
MMN C7 C8 H82 109.470 3.000
MMN C7 C8 H81 109.470 3.000
MMN H83 C8 H82 109.470 3.000
MMN H83 C8 H81 109.470 3.000
MMN H82 C8 H81 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
MMN var_1 HO6 O6 C6 C5 -179.983 20.000 1
MMN var_2 O6 C6 C5 C4 -174.970 20.000 3
MMN var_3 C6 C5 O5 HO5 59.935 20.000 1
MMN var_4 C6 C5 C4 C3 -179.995 20.000 3
MMN var_5 C5 C4 O4 HO4 60.001 20.000 1
MMN var_6 C5 C4 C3 C2 -176.253 20.000 3
MMN var_7 C4 C3 O3 HO3 -65.980 20.000 1
MMN var_8 C4 C3 C2 N1 -65.279 20.000 3
MMN var_9 C3 C2 C1 O1 55.845 20.000 3
MMN var_10 C2 C1 O1 HO1 -179.974 20.000 1
MMN var_11 C3 C2 N1 C7 155.005 20.000 3
MMN var_12 C2 N1 C7 C8 -139.954 20.000 3
MMN var_13 N1 C7 O7 HO7 60.019 20.000 1
MMN var_14 N1 C7 C8 H81 -60.018 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
MMN chir_01 C7 C8 O7 N1 positiv
MMN chir_02 C2 N1 C1 C3 positiv
MMN chir_03 C3 C2 O3 C4 negativ
MMN chir_04 C4 C3 O4 C5 positiv
MMN chir_05 C5 C4 O5 C6 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
MMN plan-1 N1 0.020
MMN plan-1 C7 0.000
MMN plan-1 C2 0.000
MMN plan-1 HN1 0.000
# ------------------------------------------------------
|
