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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
3TC 3TC '4-AMINO-1-[(2R,5S)-2-(HYDROXYMETHYL)' non-polymer 26 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3TC
#
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
3TC O1 O O 0.000 0.000 0.000 0.000
3TC C1 C CR6 0.000 -0.505 0.474 1.019
3TC N1 N NR6 0.000 -1.733 0.009 1.520
3TC C7 C CR16 0.000 -2.281 0.550 2.661
3TC H7 H H 0.000 -3.229 0.170 3.020
3TC C5 C CR16 0.000 -1.680 1.528 3.335
3TC H5 H H 0.000 -2.112 1.952 4.233
3TC C3 C CR6 0.000 -0.382 2.006 2.789
3TC N3 N NH2 0.000 0.271 3.015 3.455
3TC HN32 H H 0.000 0.396 3.921 3.018
3TC HN31 H H 0.000 0.634 2.862 4.389
3TC N2 N NRD6 0.000 0.137 1.491 1.705
3TC C4 C CH1 0.000 -2.456 -1.042 0.863
3TC H4 H H 0.000 -1.750 -1.696 0.333
3TC O2 O O2 0.000 -3.164 -1.803 1.849
3TC C2 C CH1 0.000 -4.078 -2.670 1.165
3TC H2 H H 0.000 -3.582 -3.629 0.957
3TC C8 C CH2 0.000 -5.282 -2.912 2.057
3TC H81 H H 0.000 -4.962 -3.383 2.989
3TC H82 H H 0.000 -5.995 -3.563 1.547
3TC O3 O OH1 0.000 -5.898 -1.667 2.343
3TC HO3 H H 0.000 -5.217 -0.986 2.428
3TC S1 S S2 0.000 -4.563 -1.897 -0.401
3TC C6 C CH2 0.000 -3.474 -0.490 -0.124
3TC H62 H H 0.000 -3.991 0.361 0.323
3TC H61 H H 0.000 -2.963 -0.168 -1.033
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
3TC O1 n/a C1 START
3TC C1 O1 N1 .
3TC N1 C1 C4 .
3TC C7 N1 C5 .
3TC H7 C7 . .
3TC C5 C7 C3 .
3TC H5 C5 . .
3TC C3 C5 N2 .
3TC N3 C3 HN31 .
3TC HN32 N3 . .
3TC HN31 N3 . .
3TC N2 C3 . .
3TC C4 N1 O2 .
3TC H4 C4 . .
3TC O2 C4 C2 .
3TC C2 O2 S1 .
3TC H2 C2 . .
3TC C8 C2 O3 .
3TC H81 C8 . .
3TC H82 C8 . .
3TC O3 C8 HO3 .
3TC HO3 O3 . .
3TC S1 C2 C6 .
3TC C6 S1 H61 .
3TC H62 C6 . .
3TC H61 C6 . END
3TC C1 N2 . ADD
3TC C4 C6 . 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
3TC C1 O1 double 1.250 0.020
3TC C1 N2 single 1.350 0.020
3TC N1 C1 single 1.410 0.020
3TC N2 C3 double 1.350 0.020
3TC N3 C3 single 1.355 0.020
3TC C3 C5 single 1.390 0.020
3TC HN31 N3 single 1.010 0.020
3TC HN32 N3 single 1.010 0.020
3TC C5 C7 double 1.390 0.020
3TC H5 C5 single 1.083 0.020
3TC C7 N1 single 1.337 0.020
3TC H7 C7 single 1.083 0.020
3TC C4 N1 single 1.465 0.020
3TC O2 C4 single 1.426 0.020
3TC C4 C6 single 1.524 0.020
3TC H4 C4 single 1.099 0.020
3TC C6 S1 single 1.762 0.020
3TC H61 C6 single 1.092 0.020
3TC H62 C6 single 1.092 0.020
3TC C2 O2 single 1.426 0.020
3TC C8 C2 single 1.524 0.020
3TC S1 C2 single 1.765 0.020
3TC H2 C2 single 1.099 0.020
3TC O3 C8 single 1.432 0.020
3TC H81 C8 single 1.092 0.020
3TC H82 C8 single 1.092 0.020
3TC HO3 O3 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
3TC O1 C1 N1 120.000 3.000
3TC O1 C1 N2 120.000 3.000
3TC N1 C1 N2 120.000 3.000
3TC C1 N1 C7 120.000 3.000
3TC C1 N1 C4 120.000 3.000
3TC C7 N1 C4 120.000 3.000
3TC N1 C7 H7 120.000 3.000
3TC N1 C7 C5 120.000 3.000
3TC H7 C7 C5 120.000 3.000
3TC C7 C5 H5 120.000 3.000
3TC C7 C5 C3 120.000 3.000
3TC H5 C5 C3 120.000 3.000
3TC C5 C3 N3 120.000 3.000
3TC C5 C3 N2 120.000 3.000
3TC N3 C3 N2 120.000 3.000
3TC C3 N3 HN32 120.000 3.000
3TC C3 N3 HN31 120.000 3.000
3TC HN32 N3 HN31 120.000 3.000
3TC C3 N2 C1 120.000 3.000
3TC N1 C4 H4 109.470 3.000
3TC N1 C4 O2 109.470 3.000
3TC N1 C4 C6 109.470 3.000
3TC H4 C4 O2 109.470 3.000
3TC H4 C4 C6 108.340 3.000
3TC O2 C4 C6 109.470 3.000
3TC C4 O2 C2 111.800 3.000
3TC O2 C2 H2 109.470 3.000
3TC O2 C2 C8 109.470 3.000
3TC O2 C2 S1 109.500 3.000
3TC H2 C2 C8 108.340 3.000
3TC H2 C2 S1 109.500 3.000
3TC C8 C2 S1 109.500 3.000
3TC C2 C8 H81 109.470 3.000
3TC C2 C8 H82 109.470 3.000
3TC C2 C8 O3 109.470 3.000
3TC H81 C8 H82 107.900 3.000
3TC H81 C8 O3 109.470 3.000
3TC H82 C8 O3 109.470 3.000
3TC C8 O3 HO3 109.470 3.000
3TC C2 S1 C6 92.197 3.000
3TC S1 C6 H62 109.500 3.000
3TC S1 C6 H61 109.500 3.000
3TC S1 C6 C4 109.500 3.000
3TC H62 C6 H61 107.900 3.000
3TC H62 C6 C4 109.470 3.000
3TC H61 C6 C4 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
3TC CONST_1 O1 C1 N2 C3 180.000 0.000 0
3TC CONST_2 O1 C1 N1 C4 0.000 0.000 0
3TC CONST_3 C1 N1 C7 C5 0.000 0.000 0
3TC CONST_4 N1 C7 C5 C3 0.000 0.000 0
3TC CONST_5 C7 C5 C3 N2 0.000 0.000 0
3TC CONST_6 C5 C3 N3 HN31 65.588 0.000 0
3TC CONST_7 C5 C3 N2 C1 0.000 0.000 0
3TC var_1 C1 N1 C4 O2 147.884 20.000 1
3TC var_2 N1 C4 C6 S1 -150.000 20.000 3
3TC var_3 N1 C4 O2 C2 180.000 20.000 1
3TC var_4 C4 O2 C2 S1 -30.000 20.000 1
3TC var_5 O2 C2 C8 O3 59.535 20.000 3
3TC var_6 C2 C8 O3 HO3 -35.658 20.000 1
3TC var_7 O2 C2 S1 C6 0.000 20.000 1
3TC var_8 C2 S1 C6 C4 30.000 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
3TC chir_01 C4 N1 C6 O2 positiv
3TC chir_02 C2 O2 S1 C8 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
3TC plan-1 C1 0.020
3TC plan-1 O1 0.020
3TC plan-1 N2 0.020
3TC plan-1 N1 0.020
3TC plan-1 C3 0.020
3TC plan-1 C5 0.020
3TC plan-1 C7 0.020
3TC plan-1 N3 0.020
3TC plan-1 H5 0.020
3TC plan-1 H7 0.020
3TC plan-1 C4 0.020
3TC plan-1 HN32 0.020
3TC plan-1 HN31 0.020
3TC plan-2 N3 0.020
3TC plan-2 C3 0.020
3TC plan-2 HN31 0.020
3TC plan-2 HN32 0.020
# ------------------------------------------------------
|
