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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
NEB NEB '2-DEOXY-D-STREPTAMINE ' non-polymer 26 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NEB
#
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
NEB O6 O OH1 0.000 0.000 0.000 0.000
NEB HO6 H H 0.000 0.000 0.000 0.000
NEB C6 C CH1 0.000 0.000 0.000 0.000
NEB H6 H H 0.000 0.000 0.000 0.000
NEB C1 C CH1 0.000 0.000 0.000 0.000
NEB H1 H H 0.000 0.000 0.000 0.000
NEB N1 N NT3 1.000 0.000 0.000 0.000
NEB H13 H H 0.000 0.000 0.000 0.000
NEB H12 H H 0.000 0.000 0.000 0.000
NEB H11 H H 0.000 0.000 0.000 0.000
NEB C5 C CH1 0.000 0.000 0.000 0.000
NEB H5 H H 0.000 0.000 0.000 0.000
NEB O5 O OH1 0.000 0.000 0.000 0.000
NEB HO5 H H 0.000 0.000 0.000 0.000
NEB C4 C CH1 0.000 0.000 0.000 0.000
NEB H4 H H 0.000 0.000 0.000 0.000
NEB O4 O OH1 0.000 0.000 0.000 0.000
NEB HO4 H H 0.000 0.000 0.000 0.000
NEB C3 C CH1 0.000 0.000 0.000 0.000
NEB H3 H H 0.000 0.000 0.000 0.000
NEB N3 N NH2 0.000 0.000 0.000 0.000
NEB H32 H H 0.000 0.000 0.000 0.000
NEB H31 H H 0.000 0.000 0.000 0.000
NEB C2 C CH2 0.000 0.000 0.000 0.000
NEB H22 H H 0.000 0.000 0.000 0.000
NEB H21 H H 0.000 0.000 0.000 0.000
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
NEB O6 n/a C6 START
NEB HO6 O6 . .
NEB C6 O6 C5 .
NEB H6 C6 . .
NEB C1 C6 N1 .
NEB H1 C1 . .
NEB N1 C1 H11 .
NEB H13 N1 . .
NEB H12 N1 . .
NEB H11 N1 . .
NEB C5 C6 C4 .
NEB H5 C5 . .
NEB O5 C5 HO5 .
NEB HO5 O5 . .
NEB C4 C5 C3 .
NEB H4 C4 . .
NEB O4 C4 HO4 .
NEB HO4 O4 . .
NEB C3 C4 C2 .
NEB H3 C3 . .
NEB N3 C3 H31 .
NEB H32 N3 . .
NEB H31 N3 . .
NEB C2 C3 H21 .
NEB H22 C2 . .
NEB H21 C2 . END
NEB C1 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
NEB N1 C1 single 1.488 0.020
NEB C1 C2 single 1.524 0.020
NEB C1 C6 single 1.524 0.020
NEB H1 C1 single 1.099 0.020
NEB H11 N1 single 1.033 0.020
NEB H12 N1 single 1.033 0.020
NEB H13 N1 single 1.033 0.020
NEB C2 C3 single 1.524 0.020
NEB H21 C2 single 1.092 0.020
NEB H22 C2 single 1.092 0.020
NEB N3 C3 single 1.450 0.020
NEB C3 C4 single 1.524 0.020
NEB H3 C3 single 1.099 0.020
NEB H31 N3 single 1.010 0.020
NEB H32 N3 single 1.010 0.020
NEB O4 C4 single 1.432 0.020
NEB C4 C5 single 1.524 0.020
NEB H4 C4 single 1.099 0.020
NEB HO4 O4 single 0.967 0.020
NEB O5 C5 single 1.432 0.020
NEB C5 C6 single 1.524 0.020
NEB H5 C5 single 1.099 0.020
NEB HO5 O5 single 0.967 0.020
NEB C6 O6 single 1.432 0.020
NEB H6 C6 single 1.099 0.020
NEB 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
NEB HO6 O6 C6 109.470 3.000
NEB O6 C6 H6 109.470 3.000
NEB O6 C6 C1 109.470 3.000
NEB O6 C6 C5 109.470 3.000
NEB H6 C6 C1 108.340 3.000
NEB H6 C6 C5 108.340 3.000
NEB C1 C6 C5 111.000 3.000
NEB C6 C1 H1 108.340 3.000
NEB C6 C1 N1 110.000 3.000
NEB C6 C1 C2 111.000 3.000
NEB H1 C1 N1 108.550 3.000
NEB H1 C1 C2 108.340 3.000
NEB N1 C1 C2 110.000 3.000
NEB C1 N1 H13 109.470 3.000
NEB C1 N1 H12 109.470 3.000
NEB C1 N1 H11 109.470 3.000
NEB H13 N1 H12 109.470 3.000
NEB H13 N1 H11 109.470 3.000
NEB H12 N1 H11 109.470 3.000
NEB C6 C5 H5 108.340 3.000
NEB C6 C5 O5 109.470 3.000
NEB C6 C5 C4 111.000 3.000
NEB H5 C5 O5 109.470 3.000
NEB H5 C5 C4 108.340 3.000
NEB O5 C5 C4 109.470 3.000
NEB C5 O5 HO5 109.470 3.000
NEB C5 C4 H4 108.340 3.000
NEB C5 C4 O4 109.470 3.000
NEB C5 C4 C3 111.000 3.000
NEB H4 C4 O4 109.470 3.000
NEB H4 C4 C3 108.340 3.000
NEB O4 C4 C3 109.470 3.000
NEB C4 O4 HO4 109.470 3.000
NEB C4 C3 H3 108.340 3.000
NEB C4 C3 N3 109.470 3.000
NEB C4 C3 C2 111.000 3.000
NEB H3 C3 N3 109.470 3.000
NEB H3 C3 C2 108.340 3.000
NEB N3 C3 C2 109.470 3.000
NEB C3 N3 H32 120.000 3.000
NEB C3 N3 H31 120.000 3.000
NEB H32 N3 H31 120.000 3.000
NEB C3 C2 H22 109.470 3.000
NEB C3 C2 H21 109.470 3.000
NEB C3 C2 C1 111.000 3.000
NEB H22 C2 H21 107.900 3.000
NEB H22 C2 C1 109.470 3.000
NEB H21 C2 C1 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
NEB var_1 HO6 O6 C6 C5 0.000 20.000 1
NEB var_2 O6 C6 C1 N1 0.000 20.000 3
NEB var_3 C6 C1 C2 C3 0.000 20.000 3
NEB var_4 C6 C1 N1 H11 0.000 20.000 1
NEB var_5 O6 C6 C5 C4 0.000 20.000 3
NEB var_6 C6 C5 O5 HO5 0.000 20.000 1
NEB var_7 C6 C5 C4 C3 0.000 20.000 3
NEB var_8 C5 C4 O4 HO4 0.000 20.000 1
NEB var_9 C5 C4 C3 C2 0.000 20.000 3
NEB var_10 C4 C3 N3 H31 0.000 20.000 1
NEB var_11 C4 C3 C2 C1 0.000 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
NEB chir_01 C1 N1 C2 C6 positiv
NEB chir_02 C3 C2 N3 C4 positiv
NEB chir_03 C4 C3 O4 C5 positiv
NEB chir_04 C5 C4 O5 C6 positiv
NEB chir_05 C6 C1 C5 O6 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
NEB plan-1 N3 0.020
NEB plan-1 C3 0.000
NEB plan-1 H31 0.000
NEB plan-1 H32 0.000
# ------------------------------------------------------
|
