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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
LTT LTT '4-AMINO-1-[(2S,4S)-2-(HYDROXYMETHYL)' non-polymer 26 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LTT
#
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
LTT O1 O O 0.000 0.000 0.000 0.000
LTT C1 C CR6 0.000 -0.730 0.878 -0.463
LTT N1 N NR6 0.000 -1.923 1.261 0.176
LTT C7 C CR16 0.000 -2.725 2.244 -0.355
LTT H7 H H 0.000 -3.637 2.516 0.162
LTT C5 C CR16 0.000 -2.413 2.871 -1.488
LTT H5 H H 0.000 -3.046 3.645 -1.906
LTT C3 C CR6 0.000 -1.149 2.453 -2.148
LTT N3 N NH2 0.000 -0.790 3.076 -3.320
LTT HN32 H H 0.000 -0.759 2.554 -4.189
LTT HN31 H H 0.000 -0.555 4.062 -3.325
LTT N2 N NRD6 0.000 -0.387 1.518 -1.641
LTT C4 C CH1 0.000 -2.341 0.645 1.397
LTT H4 H H 0.000 -1.466 0.284 1.956
LTT C6 C CH2 0.000 -3.319 -0.483 1.187
LTT H61 H H 0.000 -2.819 -1.433 0.989
LTT H62 H H 0.000 -4.029 -0.272 0.385
LTT O2 O O2 0.000 -4.013 -0.560 2.430
LTT C2 C CH1 0.000 -3.976 0.772 2.954
LTT H2 H H 0.000 -3.633 0.740 3.998
LTT O3 O O2 0.000 -3.073 1.579 2.188
LTT C8 C CH2 0.000 -5.363 1.386 2.905
LTT H81 H H 0.000 -6.054 0.782 3.496
LTT H82 H H 0.000 -5.710 1.427 1.870
LTT O4 O OH1 0.000 -5.305 2.700 3.438
LTT HO4 H H 0.000 -6.036 3.222 3.083
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
LTT O1 n/a C1 START
LTT C1 O1 N1 .
LTT N1 C1 C4 .
LTT C7 N1 C5 .
LTT H7 C7 . .
LTT C5 C7 C3 .
LTT H5 C5 . .
LTT C3 C5 N2 .
LTT N3 C3 HN31 .
LTT HN32 N3 . .
LTT HN31 N3 . .
LTT N2 C3 . .
LTT C4 N1 C6 .
LTT H4 C4 . .
LTT C6 C4 O2 .
LTT H61 C6 . .
LTT H62 C6 . .
LTT O2 C6 C2 .
LTT C2 O2 C8 .
LTT H2 C2 . .
LTT O3 C2 . .
LTT C8 C2 O4 .
LTT H81 C8 . .
LTT H82 C8 . .
LTT O4 C8 HO4 .
LTT HO4 O4 . END
LTT C1 N2 . ADD
LTT C4 O3 . 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
LTT C1 O1 double 1.250 0.020
LTT C1 N2 single 1.350 0.020
LTT N1 C1 single 1.410 0.020
LTT N2 C3 double 1.350 0.020
LTT N3 C3 single 1.355 0.020
LTT C3 C5 single 1.390 0.020
LTT HN31 N3 single 1.010 0.020
LTT HN32 N3 single 1.010 0.020
LTT C5 C7 double 1.390 0.020
LTT H5 C5 single 1.083 0.020
LTT C7 N1 single 1.337 0.020
LTT H7 C7 single 1.083 0.020
LTT C4 N1 single 1.465 0.020
LTT C4 O3 single 1.426 0.020
LTT C6 C4 single 1.524 0.020
LTT H4 C4 single 1.099 0.020
LTT O3 C2 single 1.426 0.020
LTT C8 C2 single 1.524 0.020
LTT C2 O2 single 1.426 0.020
LTT H2 C2 single 1.099 0.020
LTT O4 C8 single 1.432 0.020
LTT H81 C8 single 1.092 0.020
LTT H82 C8 single 1.092 0.020
LTT HO4 O4 single 0.967 0.020
LTT O2 C6 single 1.426 0.020
LTT H61 C6 single 1.092 0.020
LTT H62 C6 single 1.092 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
LTT O1 C1 N1 120.000 3.000
LTT O1 C1 N2 120.000 3.000
LTT N1 C1 N2 120.000 3.000
LTT C1 N1 C7 120.000 3.000
LTT C1 N1 C4 120.000 3.000
LTT C7 N1 C4 120.000 3.000
LTT N1 C7 H7 120.000 3.000
LTT N1 C7 C5 120.000 3.000
LTT H7 C7 C5 120.000 3.000
LTT C7 C5 H5 120.000 3.000
LTT C7 C5 C3 120.000 3.000
LTT H5 C5 C3 120.000 3.000
LTT C5 C3 N3 120.000 3.000
LTT C5 C3 N2 120.000 3.000
LTT N3 C3 N2 120.000 3.000
LTT C3 N3 HN32 120.000 3.000
LTT C3 N3 HN31 120.000 3.000
LTT HN32 N3 HN31 120.000 3.000
LTT C3 N2 C1 120.000 3.000
LTT N1 C4 H4 109.470 3.000
LTT N1 C4 C6 109.470 3.000
LTT N1 C4 O3 109.470 3.000
LTT H4 C4 C6 108.340 3.000
LTT H4 C4 O3 109.470 3.000
LTT C6 C4 O3 109.470 3.000
LTT C4 C6 H61 109.470 3.000
LTT C4 C6 H62 109.470 3.000
LTT C4 C6 O2 109.470 3.000
LTT H61 C6 H62 107.900 3.000
LTT H61 C6 O2 109.470 3.000
LTT H62 C6 O2 109.470 3.000
LTT C6 O2 C2 111.800 3.000
LTT O2 C2 H2 109.470 3.000
LTT O2 C2 O3 109.470 3.000
LTT O2 C2 C8 109.470 3.000
LTT H2 C2 O3 109.470 3.000
LTT H2 C2 C8 108.340 3.000
LTT O3 C2 C8 109.470 3.000
LTT C2 O3 C4 111.800 3.000
LTT C2 C8 H81 109.470 3.000
LTT C2 C8 H82 109.470 3.000
LTT C2 C8 O4 109.470 3.000
LTT H81 C8 H82 107.900 3.000
LTT H81 C8 O4 109.470 3.000
LTT H82 C8 O4 109.470 3.000
LTT C8 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
LTT CONST_1 O1 C1 N2 C3 180.000 0.000 0
LTT CONST_2 O1 C1 N1 C4 0.000 0.000 0
LTT CONST_3 C1 N1 C7 C5 0.000 0.000 0
LTT CONST_4 N1 C7 C5 C3 0.000 0.000 0
LTT CONST_5 C7 C5 C3 N2 0.000 0.000 0
LTT CONST_6 C5 C3 N3 HN31 65.688 0.000 0
LTT CONST_7 C5 C3 N2 C1 0.000 0.000 0
LTT var_1 C1 N1 C4 C6 -95.768 20.000 1
LTT var_2 N1 C4 O3 C2 150.000 20.000 1
LTT var_3 N1 C4 C6 O2 -150.000 20.000 3
LTT var_4 C4 C6 O2 C2 30.000 20.000 1
LTT var_5 C6 O2 C2 C8 120.000 20.000 1
LTT var_6 O2 C2 O3 C4 0.000 20.000 1
LTT var_7 O2 C2 C8 O4 179.534 20.000 3
LTT var_8 C2 C8 O4 HO4 155.977 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
LTT chir_01 C4 N1 O3 C6 negativ
LTT chir_02 C2 O3 C8 O2 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
LTT plan-1 C1 0.020
LTT plan-1 O1 0.020
LTT plan-1 N2 0.020
LTT plan-1 N1 0.020
LTT plan-1 C3 0.020
LTT plan-1 C5 0.020
LTT plan-1 C7 0.020
LTT plan-1 N3 0.020
LTT plan-1 H5 0.020
LTT plan-1 H7 0.020
LTT plan-1 C4 0.020
LTT plan-1 HN32 0.020
LTT plan-1 HN31 0.020
LTT plan-2 N3 0.020
LTT plan-2 C3 0.020
LTT plan-2 HN31 0.020
LTT plan-2 HN32 0.020
# ------------------------------------------------------
|
