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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
TAM TAM 'TRIS(HYDROXYETHYL)AMINOMETHANE ' non-polymer 28 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TAM
#
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
TAM O6 O OH1 0.000 0.000 0.000 0.000
TAM HO6 H H 0.000 0.684 -0.504 0.460
TAM C6 C CH2 0.000 -1.283 -0.453 0.420
TAM H61 H H 0.000 -1.411 -1.505 0.155
TAM H62 H H 0.000 -2.063 0.140 -0.062
TAM C3 C CH2 0.000 -1.382 -0.292 1.934
TAM H31 H H 0.000 -1.197 0.763 2.147
TAM H32 H H 0.000 -0.579 -0.894 2.363
TAM C C CT 0.000 -2.736 -0.716 2.555
TAM N N NH2 0.000 -2.612 -0.554 4.016
TAM HN2 H H 0.000 -2.718 -1.354 4.627
TAM HN1 H H 0.000 -2.422 0.357 4.413
TAM C2 C CH2 0.000 -3.080 -2.204 2.273
TAM H21 H H 0.000 -3.182 -2.292 1.189
TAM H22 H H 0.000 -4.049 -2.386 2.744
TAM C5 C CH2 0.000 -2.067 -3.231 2.776
TAM H51 H H 0.000 -1.950 -3.140 3.858
TAM H52 H H 0.000 -1.101 -3.068 2.292
TAM O5 O OH1 0.000 -2.546 -4.532 2.457
TAM HO5 H H 0.000 -1.837 -5.176 2.590
TAM C1 C CH2 0.000 -3.924 0.150 2.047
TAM H11 H H 0.000 -4.795 -0.171 2.621
TAM H12 H H 0.000 -4.062 -0.118 0.997
TAM C4 C CH2 0.000 -3.759 1.664 2.171
TAM H41 H H 0.000 -2.876 1.989 1.616
TAM H42 H H 0.000 -3.650 1.942 3.221
TAM O4 O OH1 0.000 -4.919 2.289 1.630
TAM HO4 H H 0.000 -4.657 3.078 1.137
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
TAM O6 n/a C6 START
TAM HO6 O6 . .
TAM C6 O6 C3 .
TAM H61 C6 . .
TAM H62 C6 . .
TAM C3 C6 C .
TAM H31 C3 . .
TAM H32 C3 . .
TAM C C3 C1 .
TAM N C HN1 .
TAM HN2 N . .
TAM HN1 N . .
TAM C2 C C5 .
TAM H21 C2 . .
TAM H22 C2 . .
TAM C5 C2 O5 .
TAM H51 C5 . .
TAM H52 C5 . .
TAM O5 C5 HO5 .
TAM HO5 O5 . .
TAM C1 C C4 .
TAM H11 C1 . .
TAM H12 C1 . .
TAM C4 C1 O4 .
TAM H41 C4 . .
TAM H42 C4 . .
TAM O4 C4 HO4 .
TAM HO4 O4 . END
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
TAM C1 C single 1.524 0.020
TAM C2 C single 1.524 0.020
TAM C C3 single 1.524 0.020
TAM N C single 1.462 0.020
TAM C4 C1 single 1.524 0.020
TAM H11 C1 single 1.092 0.020
TAM H12 C1 single 1.092 0.020
TAM C5 C2 single 1.524 0.020
TAM H21 C2 single 1.092 0.020
TAM H22 C2 single 1.092 0.020
TAM C3 C6 single 1.524 0.020
TAM H31 C3 single 1.092 0.020
TAM H32 C3 single 1.092 0.020
TAM O4 C4 single 1.432 0.020
TAM H41 C4 single 1.092 0.020
TAM H42 C4 single 1.092 0.020
TAM O5 C5 single 1.432 0.020
TAM H51 C5 single 1.092 0.020
TAM H52 C5 single 1.092 0.020
TAM C6 O6 single 1.432 0.020
TAM H61 C6 single 1.092 0.020
TAM H62 C6 single 1.092 0.020
TAM HN1 N single 1.010 0.020
TAM HN2 N single 1.010 0.020
TAM HO4 O4 single 0.967 0.020
TAM HO5 O5 single 0.967 0.020
TAM 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
TAM HO6 O6 C6 109.470 3.000
TAM O6 C6 H61 109.470 3.000
TAM O6 C6 H62 109.470 3.000
TAM O6 C6 C3 109.470 3.000
TAM H61 C6 H62 107.900 3.000
TAM H61 C6 C3 109.470 3.000
TAM H62 C6 C3 109.470 3.000
TAM C6 C3 H31 109.470 3.000
TAM C6 C3 H32 109.470 3.000
TAM C6 C3 C 111.000 3.000
TAM H31 C3 H32 107.900 3.000
TAM H31 C3 C 109.470 3.000
TAM H32 C3 C 109.470 3.000
TAM C3 C N 109.500 3.000
TAM C3 C C2 111.000 3.000
TAM C3 C C1 111.000 3.000
TAM N C C2 109.500 3.000
TAM N C C1 109.500 3.000
TAM C2 C C1 111.000 3.000
TAM C N HN2 120.000 3.000
TAM C N HN1 120.000 3.000
TAM HN2 N HN1 120.000 3.000
TAM C C2 H21 109.470 3.000
TAM C C2 H22 109.470 3.000
TAM C C2 C5 111.000 3.000
TAM H21 C2 H22 107.900 3.000
TAM H21 C2 C5 109.470 3.000
TAM H22 C2 C5 109.470 3.000
TAM C2 C5 H51 109.470 3.000
TAM C2 C5 H52 109.470 3.000
TAM C2 C5 O5 109.470 3.000
TAM H51 C5 H52 107.900 3.000
TAM H51 C5 O5 109.470 3.000
TAM H52 C5 O5 109.470 3.000
TAM C5 O5 HO5 109.470 3.000
TAM C C1 H11 109.470 3.000
TAM C C1 H12 109.470 3.000
TAM C C1 C4 111.000 3.000
TAM H11 C1 H12 107.900 3.000
TAM H11 C1 C4 109.470 3.000
TAM H12 C1 C4 109.470 3.000
TAM C1 C4 H41 109.470 3.000
TAM C1 C4 H42 109.470 3.000
TAM C1 C4 O4 109.470 3.000
TAM H41 C4 H42 107.900 3.000
TAM H41 C4 O4 109.470 3.000
TAM H42 C4 O4 109.470 3.000
TAM C4 O4 HO4 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
TAM var_1 HO6 O6 C6 C3 57.783 20.000 1
TAM var_2 O6 C6 C3 C 178.839 20.000 3
TAM var_3 C6 C3 C C1 -62.975 20.000 1
TAM var_4 C3 C N HN1 60.916 20.000 1
TAM var_5 C3 C C2 C5 58.722 20.000 1
TAM var_6 C C2 C5 O5 178.990 20.000 3
TAM var_7 C2 C5 O5 HO5 167.698 20.000 1
TAM var_8 C3 C C1 C4 -52.578 20.000 1
TAM var_9 C C1 C4 O4 178.591 20.000 3
TAM var_10 C1 C4 O4 HO4 -140.594 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
TAM chir_01 C C1 C2 C3 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
TAM plan-1 N 0.020
TAM plan-1 C 0.000
TAM plan-1 HN1 0.000
TAM plan-1 HN2 0.000
# ------------------------------------------------------
|
