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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
2TB 2TB '1,3-DIAMINO-4,5,6-TRIHYDROXY-CYCLOHE' non-polymer 27 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2TB
#
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
2TB O6 O OH1 0.000 0.000 0.000 0.000
2TB HO6 H H 0.000 0.509 -0.741 0.356
2TB C6 C CH1 0.000 -1.387 -0.201 0.275
2TB H6 H H 0.000 -1.540 -0.262 1.361
2TB C1 C CH1 0.000 -2.195 0.969 -0.289
2TB H1 H H 0.000 -2.042 1.030 -1.376
2TB N1 N NT3 1.000 -1.749 2.220 0.339
2TB HN13 H H 0.000 -0.747 2.362 0.138
2TB HN12 H H 0.000 -2.295 3.006 -0.043
2TB HN11 H H 0.000 -1.893 2.159 1.359
2TB C5 C CH1 0.000 -1.853 -1.505 -0.379
2TB H5 H H 0.000 -1.700 -1.444 -1.466
2TB O5 O OH1 0.000 -1.099 -2.598 0.148
2TB HO5 H H 0.000 -0.160 -2.461 -0.039
2TB C4 C CH1 0.000 -3.339 -1.721 -0.085
2TB H4 H H 0.000 -3.493 -1.781 1.002
2TB O4 O OH1 0.000 -3.773 -2.937 -0.696
2TB HO4 H H 0.000 -3.263 -3.676 -0.339
2TB C3 C CH1 0.000 -4.146 -0.550 -0.649
2TB H3 H H 0.000 -3.993 -0.489 -1.736
2TB N3 N NT3 1.000 -5.572 -0.757 -0.367
2TB HN33 H H 0.000 -5.882 -1.636 -0.809
2TB HN32 H H 0.000 -5.711 -0.814 0.654
2TB HN31 H H 0.000 -6.113 0.034 -0.748
2TB C2 C CH2 0.000 -3.681 0.753 0.005
2TB H22 H H 0.000 -3.834 0.691 1.085
2TB H21 H H 0.000 -4.258 1.588 -0.396
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
2TB O6 n/a C6 START
2TB HO6 O6 . .
2TB C6 O6 C5 .
2TB H6 C6 . .
2TB C1 C6 N1 .
2TB H1 C1 . .
2TB N1 C1 HN11 .
2TB HN13 N1 . .
2TB HN12 N1 . .
2TB HN11 N1 . .
2TB C5 C6 C4 .
2TB H5 C5 . .
2TB O5 C5 HO5 .
2TB HO5 O5 . .
2TB C4 C5 C3 .
2TB H4 C4 . .
2TB O4 C4 HO4 .
2TB HO4 O4 . .
2TB C3 C4 C2 .
2TB H3 C3 . .
2TB N3 C3 HN31 .
2TB HN33 N3 . .
2TB HN32 N3 . .
2TB HN31 N3 . .
2TB C2 C3 H21 .
2TB H22 C2 . .
2TB H21 C2 . END
2TB 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
2TB C1 C2 single 1.524 0.020
2TB C1 C6 single 1.524 0.020
2TB N1 C1 single 1.488 0.020
2TB H1 C1 single 1.099 0.020
2TB C2 C3 single 1.524 0.020
2TB H21 C2 single 1.092 0.020
2TB H22 C2 single 1.092 0.020
2TB C3 C4 single 1.524 0.020
2TB N3 C3 single 1.488 0.020
2TB H3 C3 single 1.099 0.020
2TB C4 C5 single 1.524 0.020
2TB O4 C4 single 1.432 0.020
2TB H4 C4 single 1.099 0.020
2TB C5 C6 single 1.524 0.020
2TB O5 C5 single 1.432 0.020
2TB H5 C5 single 1.099 0.020
2TB C6 O6 single 1.432 0.020
2TB H6 C6 single 1.099 0.020
2TB HN11 N1 single 1.033 0.020
2TB HN12 N1 single 1.033 0.020
2TB HN13 N1 single 1.033 0.020
2TB HN31 N3 single 1.033 0.020
2TB HN32 N3 single 1.033 0.020
2TB HN33 N3 single 1.033 0.020
2TB HO5 O5 single 0.967 0.020
2TB HO4 O4 single 0.967 0.020
2TB 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
2TB HO6 O6 C6 109.470 3.000
2TB O6 C6 H6 109.470 3.000
2TB O6 C6 C1 109.470 3.000
2TB O6 C6 C5 109.470 3.000
2TB H6 C6 C1 108.340 3.000
2TB H6 C6 C5 108.340 3.000
2TB C1 C6 C5 111.000 3.000
2TB C6 C1 H1 108.340 3.000
2TB C6 C1 N1 110.000 3.000
2TB C6 C1 C2 111.000 3.000
2TB H1 C1 N1 108.550 3.000
2TB H1 C1 C2 108.340 3.000
2TB N1 C1 C2 110.000 3.000
2TB C1 N1 HN13 109.470 3.000
2TB C1 N1 HN12 109.470 3.000
2TB C1 N1 HN11 109.470 3.000
2TB HN13 N1 HN12 109.470 3.000
2TB HN13 N1 HN11 109.470 3.000
2TB HN12 N1 HN11 109.470 3.000
2TB C6 C5 H5 108.340 3.000
2TB C6 C5 O5 109.470 3.000
2TB C6 C5 C4 111.000 3.000
2TB H5 C5 O5 109.470 3.000
2TB H5 C5 C4 108.340 3.000
2TB O5 C5 C4 109.470 3.000
2TB C5 O5 HO5 109.470 3.000
2TB C5 C4 H4 108.340 3.000
2TB C5 C4 O4 109.470 3.000
2TB C5 C4 C3 111.000 3.000
2TB H4 C4 O4 109.470 3.000
2TB H4 C4 C3 108.340 3.000
2TB O4 C4 C3 109.470 3.000
2TB C4 O4 HO4 109.470 3.000
2TB C4 C3 H3 108.340 3.000
2TB C4 C3 N3 110.000 3.000
2TB C4 C3 C2 111.000 3.000
2TB H3 C3 N3 108.550 3.000
2TB H3 C3 C2 108.340 3.000
2TB N3 C3 C2 110.000 3.000
2TB C3 N3 HN33 109.470 3.000
2TB C3 N3 HN32 109.470 3.000
2TB C3 N3 HN31 109.470 3.000
2TB HN33 N3 HN32 109.470 3.000
2TB HN33 N3 HN31 109.470 3.000
2TB HN32 N3 HN31 109.470 3.000
2TB C3 C2 H22 109.470 3.000
2TB C3 C2 H21 109.470 3.000
2TB C3 C2 C1 111.000 3.000
2TB H22 C2 H21 107.900 3.000
2TB H22 C2 C1 109.470 3.000
2TB 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
2TB var_1 HO6 O6 C6 C5 -59.923 20.000 1
2TB var_2 O6 C6 C1 N1 -60.000 20.000 3
2TB var_3 C6 C1 C2 C3 -60.000 20.000 3
2TB var_4 C6 C1 N1 HN11 -59.992 20.000 1
2TB var_5 O6 C6 C5 C4 180.000 20.000 3
2TB var_6 C6 C5 O5 HO5 -60.014 20.000 1
2TB var_7 C6 C5 C4 C3 60.000 20.000 3
2TB var_8 C5 C4 O4 HO4 60.028 20.000 1
2TB var_9 C5 C4 C3 C2 -60.000 20.000 3
2TB var_10 C4 C3 N3 HN31 179.992 20.000 1
2TB var_11 C4 C3 C2 C1 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
2TB chir_01 C1 C2 C6 N1 positiv
2TB chir_02 C3 C2 C4 N3 negativ
2TB chir_03 C4 C3 C5 O4 positiv
2TB chir_04 C5 C4 C6 O5 negativ
2TB chir_05 C6 C1 C5 O6 negativ
# ------------------------------------------------------
|
