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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
2TN 2TN '2-(4-(2-HYDROXY-3-(ISOPROPYLAMINO)PR' non-polymer 41 19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2TN
#
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
2TN O1 O O 0.000 0.000 0.000 0.000
2TN C11 C C 0.000 0.359 -0.262 1.145
2TN N2 N NH2 0.000 1.642 -0.059 1.607
2TN HN22 H H 0.000 2.362 0.328 0.998
2TN HN21 H H 0.000 1.895 -0.292 2.566
2TN C10 C CH2 0.000 -0.562 -0.842 2.205
2TN H101 H H 0.000 -0.614 -0.116 3.020
2TN H102 H H 0.000 -0.099 -1.762 2.568
2TN C7 C CR6 0.000 -1.938 -1.137 1.711
2TN C6 C CR16 0.000 -2.232 -2.390 1.174
2TN H6 H H 0.000 -1.462 -3.149 1.115
2TN C5 C CR16 0.000 -3.520 -2.666 0.713
2TN H5 H H 0.000 -3.751 -3.639 0.296
2TN C4 C CR6 0.000 -4.505 -1.688 0.792
2TN C9 C CR16 0.000 -4.218 -0.436 1.327
2TN H9 H H 0.000 -4.990 0.321 1.386
2TN C8 C CR16 0.000 -2.930 -0.160 1.788
2TN H8 H H 0.000 -2.701 0.813 2.205
2TN O2 O O2 0.000 -5.769 -1.959 0.341
2TN C1 C CH2 0.000 -6.517 -0.859 -0.168
2TN H11 H H 0.000 -5.838 -0.116 -0.592
2TN H12A H H 0.000 -7.096 -0.402 0.638
2TN C2 C CH1 0.000 -7.463 -1.364 -1.253
2TN H2 H H 0.000 -8.056 -0.515 -1.620
2TN O3 O OH1 0.000 -8.352 -2.318 -0.672
2TN HO3 H H 0.000 -9.172 -2.346 -1.183
2TN C3 C CH2 0.000 -6.736 -1.997 -2.440
2TN H31 H H 0.000 -7.481 -2.338 -3.162
2TN H32 H H 0.000 -6.161 -2.852 -2.080
2TN N1 N NH1 0.000 -5.846 -1.050 -3.074
2TN HN1 H H 0.000 -5.712 -0.099 -2.763
2TN C12 C CH1 0.000 -5.167 -1.646 -4.222
2TN H12 H H 0.000 -5.920 -1.969 -4.955
2TN C13 C CH3 0.000 -4.269 -0.597 -4.862
2TN H133 H H 0.000 -3.541 -0.281 -4.161
2TN H132 H H 0.000 -3.786 -1.015 -5.708
2TN H131 H H 0.000 -4.854 0.232 -5.163
2TN C14 C CH3 0.000 -4.374 -2.859 -3.759
2TN H143 H H 0.000 -3.647 -2.556 -3.051
2TN H142 H H 0.000 -5.031 -3.561 -3.313
2TN H141 H H 0.000 -3.893 -3.305 -4.590
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
2TN O1 n/a C11 START
2TN C11 O1 C10 .
2TN N2 C11 HN21 .
2TN HN22 N2 . .
2TN HN21 N2 . .
2TN C10 C11 C7 .
2TN H101 C10 . .
2TN H102 C10 . .
2TN C7 C10 C6 .
2TN C6 C7 C5 .
2TN H6 C6 . .
2TN C5 C6 C4 .
2TN H5 C5 . .
2TN C4 C5 O2 .
2TN C9 C4 C8 .
2TN H9 C9 . .
2TN C8 C9 H8 .
2TN H8 C8 . .
2TN O2 C4 C1 .
2TN C1 O2 C2 .
2TN H11 C1 . .
2TN H12A C1 . .
2TN C2 C1 C3 .
2TN H2 C2 . .
2TN O3 C2 HO3 .
2TN HO3 O3 . .
2TN C3 C2 N1 .
2TN H31 C3 . .
2TN H32 C3 . .
2TN N1 C3 C12 .
2TN HN1 N1 . .
2TN C12 N1 C14 .
2TN H12 C12 . .
2TN C13 C12 H131 .
2TN H133 C13 . .
2TN H132 C13 . .
2TN H131 C13 . .
2TN C14 C12 H141 .
2TN H143 C14 . .
2TN H142 C14 . .
2TN H141 C14 . END
2TN C7 C8 . 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
2TN C11 O1 double 1.220 0.020
2TN N2 C11 single 1.332 0.020
2TN C10 C11 single 1.510 0.020
2TN HN21 N2 single 1.010 0.020
2TN HN22 N2 single 1.010 0.020
2TN C7 C10 single 1.511 0.020
2TN H101 C10 single 1.092 0.020
2TN H102 C10 single 1.092 0.020
2TN C6 C7 double 1.390 0.020
2TN C7 C8 single 1.390 0.020
2TN C8 C9 double 1.390 0.020
2TN H8 C8 single 1.083 0.020
2TN C9 C4 single 1.390 0.020
2TN H9 C9 single 1.083 0.020
2TN C4 C5 double 1.390 0.020
2TN O2 C4 single 1.370 0.020
2TN C5 C6 single 1.390 0.020
2TN H5 C5 single 1.083 0.020
2TN H6 C6 single 1.083 0.020
2TN C1 O2 single 1.426 0.020
2TN C2 C1 single 1.524 0.020
2TN H11 C1 single 1.092 0.020
2TN H12A C1 single 1.092 0.020
2TN C3 C2 single 1.524 0.020
2TN O3 C2 single 1.432 0.020
2TN H2 C2 single 1.099 0.020
2TN HO3 O3 single 0.967 0.020
2TN N1 C3 single 1.450 0.020
2TN H31 C3 single 1.092 0.020
2TN H32 C3 single 1.092 0.020
2TN C12 N1 single 1.450 0.020
2TN HN1 N1 single 1.010 0.020
2TN C14 C12 single 1.524 0.020
2TN C13 C12 single 1.524 0.020
2TN H12 C12 single 1.099 0.020
2TN H141 C14 single 1.059 0.020
2TN H142 C14 single 1.059 0.020
2TN H143 C14 single 1.059 0.020
2TN H131 C13 single 1.059 0.020
2TN H132 C13 single 1.059 0.020
2TN H133 C13 single 1.059 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
2TN O1 C11 N2 123.000 3.000
2TN O1 C11 C10 120.500 3.000
2TN N2 C11 C10 116.500 3.000
2TN C11 N2 HN22 120.000 3.000
2TN C11 N2 HN21 120.000 3.000
2TN HN22 N2 HN21 120.000 3.000
2TN C11 C10 H101 109.470 3.000
2TN C11 C10 H102 109.470 3.000
2TN C11 C10 C7 109.470 3.000
2TN H101 C10 H102 107.900 3.000
2TN H101 C10 C7 109.470 3.000
2TN H102 C10 C7 109.470 3.000
2TN C10 C7 C6 120.000 3.000
2TN C10 C7 C8 120.000 3.000
2TN C6 C7 C8 120.000 3.000
2TN C7 C6 H6 120.000 3.000
2TN C7 C6 C5 120.000 3.000
2TN H6 C6 C5 120.000 3.000
2TN C6 C5 H5 120.000 3.000
2TN C6 C5 C4 120.000 3.000
2TN H5 C5 C4 120.000 3.000
2TN C5 C4 C9 120.000 3.000
2TN C5 C4 O2 120.000 3.000
2TN C9 C4 O2 120.000 3.000
2TN C4 C9 H9 120.000 3.000
2TN C4 C9 C8 120.000 3.000
2TN H9 C9 C8 120.000 3.000
2TN C9 C8 H8 120.000 3.000
2TN C9 C8 C7 120.000 3.000
2TN H8 C8 C7 120.000 3.000
2TN C4 O2 C1 120.000 3.000
2TN O2 C1 H11 109.470 3.000
2TN O2 C1 H12A 109.470 3.000
2TN O2 C1 C2 109.470 3.000
2TN H11 C1 H12A 107.900 3.000
2TN H11 C1 C2 109.470 3.000
2TN H12A C1 C2 109.470 3.000
2TN C1 C2 H2 108.340 3.000
2TN C1 C2 O3 109.470 3.000
2TN C1 C2 C3 109.470 3.000
2TN H2 C2 O3 109.470 3.000
2TN H2 C2 C3 108.340 3.000
2TN O3 C2 C3 109.470 3.000
2TN C2 O3 HO3 109.470 3.000
2TN C2 C3 H31 109.470 3.000
2TN C2 C3 H32 109.470 3.000
2TN C2 C3 N1 110.000 3.000
2TN H31 C3 H32 107.900 3.000
2TN H31 C3 N1 109.470 3.000
2TN H32 C3 N1 109.470 3.000
2TN C3 N1 HN1 118.500 3.000
2TN C3 N1 C12 120.000 3.000
2TN HN1 N1 C12 118.500 3.000
2TN N1 C12 H12 108.550 3.000
2TN N1 C12 C13 110.000 3.000
2TN N1 C12 C14 110.000 3.000
2TN H12 C12 C13 108.340 3.000
2TN H12 C12 C14 108.340 3.000
2TN C13 C12 C14 111.000 3.000
2TN C12 C13 H133 109.470 3.000
2TN C12 C13 H132 109.470 3.000
2TN C12 C13 H131 109.470 3.000
2TN H133 C13 H132 109.470 3.000
2TN H133 C13 H131 109.470 3.000
2TN H132 C13 H131 109.470 3.000
2TN C12 C14 H143 109.470 3.000
2TN C12 C14 H142 109.470 3.000
2TN C12 C14 H141 109.470 3.000
2TN H143 C14 H142 109.470 3.000
2TN H143 C14 H141 109.470 3.000
2TN H142 C14 H141 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
2TN CONST_1 O1 C11 N2 HN21 180.000 0.000 0
2TN var_1 O1 C11 C10 C7 3.122 20.000 3
2TN var_2 C11 C10 C7 C6 89.987 20.000 2
2TN CONST_2 C10 C7 C8 C9 180.000 0.000 0
2TN CONST_3 C10 C7 C6 C5 180.000 0.000 0
2TN CONST_4 C7 C6 C5 C4 0.000 0.000 0
2TN CONST_5 C6 C5 C4 O2 180.000 0.000 0
2TN CONST_6 C5 C4 C9 C8 0.000 0.000 0
2TN CONST_7 C4 C9 C8 C7 0.000 0.000 0
2TN var_3 C5 C4 O2 C1 -150.089 20.000 1
2TN var_4 C4 O2 C1 C2 149.295 20.000 1
2TN var_5 O2 C1 C2 C3 -61.164 20.000 3
2TN var_6 C1 C2 O3 HO3 154.306 20.000 1
2TN var_7 C1 C2 C3 N1 -59.903 20.000 3
2TN var_8 C2 C3 N1 C12 -179.065 20.000 3
2TN var_9 C3 N1 C12 C14 -58.915 20.000 3
2TN var_10 N1 C12 C13 H131 -58.885 20.000 3
2TN var_11 N1 C12 C14 H141 179.049 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
2TN chir_01 C2 C1 O3 C3 positiv
2TN chir_02 C12 N1 C14 C13 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
2TN plan-1 C11 0.020
2TN plan-1 O1 0.020
2TN plan-1 N2 0.020
2TN plan-1 C10 0.020
2TN plan-1 HN22 0.020
2TN plan-1 HN21 0.020
2TN plan-2 N2 0.020
2TN plan-2 C11 0.020
2TN plan-2 HN21 0.020
2TN plan-2 HN22 0.020
2TN plan-3 C7 0.020
2TN plan-3 C10 0.020
2TN plan-3 C8 0.020
2TN plan-3 C6 0.020
2TN plan-3 C9 0.020
2TN plan-3 C4 0.020
2TN plan-3 C5 0.020
2TN plan-3 H8 0.020
2TN plan-3 H9 0.020
2TN plan-3 O2 0.020
2TN plan-3 H5 0.020
2TN plan-3 H6 0.020
2TN plan-4 N1 0.020
2TN plan-4 C3 0.020
2TN plan-4 C12 0.020
2TN plan-4 HN1 0.020
# ------------------------------------------------------
|
