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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
2T3 2T3 '(2R,3R)-4-ANILINO-2,3-DIHYDROXY-4-OX' non-polymer 26 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2T3
#
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
2T3 O11 O O 0.000 0.000 0.000 0.000
2T3 C1 C C 0.000 -0.908 -0.204 0.801
2T3 C2 C CH1 0.000 -2.009 -1.224 0.509
2T3 H2 H H 0.000 -2.021 -1.977 1.309
2T3 O2 O OH1 0.000 -1.730 -1.866 -0.728
2T3 HO2 H H 0.000 -1.707 -1.205 -1.433
2T3 C3 C CH1 0.000 -3.383 -0.551 0.435
2T3 H3 H H 0.000 -3.603 -0.071 1.399
2T3 O3 O OH1 0.000 -3.368 0.438 -0.587
2T3 HO3 H H 0.000 -2.945 1.239 -0.251
2T3 C4 C C 0.000 -4.477 -1.547 0.112
2T3 O41 O OC -0.500 -5.187 -1.538 -0.917
2T3 O4 O OC -0.500 -4.606 -2.382 1.035
2T3 N1 N NH1 0.000 -1.087 0.393 2.044
2T3 HN1 H H 0.000 -1.891 0.087 2.574
2T3 C16 C CR6 0.000 -0.273 1.378 2.653
2T3 C21 C CR16 0.000 0.843 1.847 1.981
2T3 H21 H H 0.000 1.091 1.464 0.998
2T3 C20 C CR16 0.000 1.643 2.818 2.581
2T3 H20 H H 0.000 2.518 3.194 2.064
2T3 C19 C CR16 0.000 1.318 3.306 3.847
2T3 H19 H H 0.000 1.940 4.060 4.313
2T3 C18 C CR16 0.000 0.191 2.822 4.512
2T3 H18 H H 0.000 -0.062 3.201 5.494
2T3 C17 C CR16 0.000 -0.610 1.852 3.910
2T3 H17 H H 0.000 -1.487 1.472 4.421
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
2T3 O11 n/a C1 START
2T3 C1 O11 N1 .
2T3 C2 C1 C3 .
2T3 H2 C2 . .
2T3 O2 C2 HO2 .
2T3 HO2 O2 . .
2T3 C3 C2 C4 .
2T3 H3 C3 . .
2T3 O3 C3 HO3 .
2T3 HO3 O3 . .
2T3 C4 C3 O4 .
2T3 O41 C4 . .
2T3 O4 C4 . .
2T3 N1 C1 C16 .
2T3 HN1 N1 . .
2T3 C16 N1 C21 .
2T3 C21 C16 C20 .
2T3 H21 C21 . .
2T3 C20 C21 C19 .
2T3 H20 C20 . .
2T3 C19 C20 C18 .
2T3 H19 C19 . .
2T3 C18 C19 C17 .
2T3 H18 C18 . .
2T3 C17 C18 H17 .
2T3 H17 C17 . END
2T3 C16 C17 . 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
2T3 O4 C4 deloc 1.250 0.020
2T3 O41 C4 deloc 1.250 0.020
2T3 C4 C3 single 1.500 0.020
2T3 C3 C2 single 1.524 0.020
2T3 O3 C3 single 1.432 0.020
2T3 H3 C3 single 1.099 0.020
2T3 HO3 O3 single 0.967 0.020
2T3 C2 C1 single 1.500 0.020
2T3 O2 C2 single 1.432 0.020
2T3 H2 C2 single 1.099 0.020
2T3 HO2 O2 single 0.967 0.020
2T3 N1 C1 single 1.330 0.020
2T3 C1 O11 double 1.220 0.020
2T3 C16 N1 single 1.350 0.020
2T3 HN1 N1 single 1.010 0.020
2T3 C16 C17 double 1.390 0.020
2T3 C21 C16 single 1.390 0.020
2T3 C17 C18 single 1.390 0.020
2T3 H17 C17 single 1.083 0.020
2T3 C18 C19 double 1.390 0.020
2T3 H18 C18 single 1.083 0.020
2T3 C19 C20 single 1.390 0.020
2T3 H19 C19 single 1.083 0.020
2T3 C20 C21 double 1.390 0.020
2T3 H20 C20 single 1.083 0.020
2T3 H21 C21 single 1.083 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
2T3 O11 C1 C2 120.500 3.000
2T3 O11 C1 N1 123.000 3.000
2T3 C2 C1 N1 116.500 3.000
2T3 C1 C2 H2 108.810 3.000
2T3 C1 C2 O2 109.470 3.000
2T3 C1 C2 C3 109.470 3.000
2T3 H2 C2 O2 109.470 3.000
2T3 H2 C2 C3 108.340 3.000
2T3 O2 C2 C3 109.470 3.000
2T3 C2 O2 HO2 109.470 3.000
2T3 C2 C3 H3 108.340 3.000
2T3 C2 C3 O3 109.470 3.000
2T3 C2 C3 C4 109.470 3.000
2T3 H3 C3 O3 109.470 3.000
2T3 H3 C3 C4 108.810 3.000
2T3 O3 C3 C4 109.470 3.000
2T3 C3 O3 HO3 109.470 3.000
2T3 C3 C4 O41 118.500 3.000
2T3 C3 C4 O4 118.500 3.000
2T3 O41 C4 O4 123.000 3.000
2T3 C1 N1 HN1 120.000 3.000
2T3 C1 N1 C16 120.000 3.000
2T3 HN1 N1 C16 120.000 3.000
2T3 N1 C16 C21 120.000 3.000
2T3 N1 C16 C17 120.000 3.000
2T3 C21 C16 C17 120.000 3.000
2T3 C16 C21 H21 120.000 3.000
2T3 C16 C21 C20 120.000 3.000
2T3 H21 C21 C20 120.000 3.000
2T3 C21 C20 H20 120.000 3.000
2T3 C21 C20 C19 120.000 3.000
2T3 H20 C20 C19 120.000 3.000
2T3 C20 C19 H19 120.000 3.000
2T3 C20 C19 C18 120.000 3.000
2T3 H19 C19 C18 120.000 3.000
2T3 C19 C18 H18 120.000 3.000
2T3 C19 C18 C17 120.000 3.000
2T3 H18 C18 C17 120.000 3.000
2T3 C18 C17 H17 120.000 3.000
2T3 C18 C17 C16 120.000 3.000
2T3 H17 C17 C16 120.000 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
2T3 var_1 O11 C1 C2 C3 -117.731 20.000 3
2T3 var_2 C1 C2 O2 HO2 -60.322 20.000 1
2T3 var_3 C1 C2 C3 C4 178.603 20.000 3
2T3 var_4 C2 C3 O3 HO3 -80.006 20.000 1
2T3 var_5 C2 C3 C4 O4 64.943 20.000 3
2T3 CONST_1 O11 C1 N1 C16 0.000 0.000 0
2T3 var_6 C1 N1 C16 C21 0.296 20.000 1
2T3 CONST_2 N1 C16 C17 C18 180.000 0.000 0
2T3 CONST_3 N1 C16 C21 C20 180.000 0.000 0
2T3 CONST_4 C16 C21 C20 C19 0.000 0.000 0
2T3 CONST_5 C21 C20 C19 C18 0.000 0.000 0
2T3 CONST_6 C20 C19 C18 C17 0.000 0.000 0
2T3 CONST_7 C19 C18 C17 C16 0.000 0.000 0
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
2T3 chir_01 C3 C4 O3 C2 positiv
2T3 chir_02 C2 C3 O2 C1 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
2T3 plan-1 C4 0.020
2T3 plan-1 O4 0.020
2T3 plan-1 O41 0.020
2T3 plan-1 C3 0.020
2T3 plan-2 C1 0.020
2T3 plan-2 C2 0.020
2T3 plan-2 O11 0.020
2T3 plan-2 N1 0.020
2T3 plan-2 HN1 0.020
2T3 plan-3 N1 0.020
2T3 plan-3 C1 0.020
2T3 plan-3 C16 0.020
2T3 plan-3 HN1 0.020
2T3 plan-4 C16 0.020
2T3 plan-4 N1 0.020
2T3 plan-4 C17 0.020
2T3 plan-4 C21 0.020
2T3 plan-4 C18 0.020
2T3 plan-4 C19 0.020
2T3 plan-4 C20 0.020
2T3 plan-4 H17 0.020
2T3 plan-4 H18 0.020
2T3 plan-4 H19 0.020
2T3 plan-4 H20 0.020
2T3 plan-4 H21 0.020
2T3 plan-4 HN1 0.020
# ------------------------------------------------------
|
