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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
DTL DTL 'D-TREITOL ' non-polymer 18 8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DTL
#
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
DTL O4 O OH1 0.000 0.000 0.000 0.000
DTL H4 H H 0.000 0.474 -0.047 -0.841
DTL C4 C CH2 0.000 -1.400 0.139 -0.250
DTL H4C1 H H 0.000 -1.754 -0.721 -0.821
DTL H4C2 H H 0.000 -1.578 1.053 -0.821
DTL C3 C CH1 0.000 -2.151 0.214 1.080
DTL H3 H H 0.000 -1.794 1.080 1.654
DTL O3 O OH1 0.000 -1.917 -0.980 1.827
DTL HB H H 0.000 -2.232 -1.742 1.322
DTL C2 C CH1 0.000 -3.649 0.363 0.812
DTL H2 H H 0.000 -3.829 1.283 0.238
DTL O2 O OH1 0.000 -4.114 -0.762 0.066
DTL HA H H 0.000 -3.955 -1.570 0.571
DTL C1 C CH2 0.000 -4.400 0.438 2.143
DTL H1C1 H H 0.000 -4.044 1.298 2.713
DTL H1C2 H H 0.000 -4.220 -0.476 2.713
DTL O1 O OH1 0.000 -5.800 0.577 1.893
DTL H1 H H 0.000 -6.274 0.624 2.734
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
DTL O4 n/a C4 START
DTL H4 O4 . .
DTL C4 O4 C3 .
DTL H4C1 C4 . .
DTL H4C2 C4 . .
DTL C3 C4 C2 .
DTL H3 C3 . .
DTL O3 C3 HB .
DTL HB O3 . .
DTL C2 C3 C1 .
DTL H2 C2 . .
DTL O2 C2 HA .
DTL HA O2 . .
DTL C1 C2 O1 .
DTL H1C1 C1 . .
DTL H1C2 C1 . .
DTL O1 C1 H1 .
DTL H1 O1 . 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
DTL C1 C2 single 1.524 0.020
DTL O1 C1 single 1.432 0.020
DTL H1C1 C1 single 1.092 0.020
DTL H1C2 C1 single 1.092 0.020
DTL C2 C3 single 1.524 0.020
DTL O2 C2 single 1.432 0.020
DTL H2 C2 single 1.099 0.020
DTL C3 C4 single 1.524 0.020
DTL O3 C3 single 1.432 0.020
DTL H3 C3 single 1.099 0.020
DTL C4 O4 single 1.432 0.020
DTL H4C1 C4 single 1.092 0.020
DTL H4C2 C4 single 1.092 0.020
DTL H1 O1 single 0.967 0.020
DTL HA O2 single 0.967 0.020
DTL HB O3 single 0.967 0.020
DTL H4 O4 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
DTL H4 O4 C4 109.470 3.000
DTL O4 C4 H4C1 109.470 3.000
DTL O4 C4 H4C2 109.470 3.000
DTL O4 C4 C3 109.470 3.000
DTL H4C1 C4 H4C2 107.900 3.000
DTL H4C1 C4 C3 109.470 3.000
DTL H4C2 C4 C3 109.470 3.000
DTL C4 C3 H3 108.340 3.000
DTL C4 C3 O3 109.470 3.000
DTL C4 C3 C2 111.000 3.000
DTL H3 C3 O3 109.470 3.000
DTL H3 C3 C2 108.340 3.000
DTL O3 C3 C2 109.470 3.000
DTL C3 O3 HB 109.470 3.000
DTL C3 C2 H2 108.340 3.000
DTL C3 C2 O2 109.470 3.000
DTL C3 C2 C1 111.000 3.000
DTL H2 C2 O2 109.470 3.000
DTL H2 C2 C1 108.340 3.000
DTL O2 C2 C1 109.470 3.000
DTL C2 O2 HA 109.470 3.000
DTL C2 C1 H1C1 109.470 3.000
DTL C2 C1 H1C2 109.470 3.000
DTL C2 C1 O1 109.470 3.000
DTL H1C1 C1 H1C2 107.900 3.000
DTL H1C1 C1 O1 109.470 3.000
DTL H1C2 C1 O1 109.470 3.000
DTL C1 O1 H1 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
DTL var_1 H4 O4 C4 C3 180.000 20.000 1
DTL var_2 O4 C4 C3 C2 180.000 20.000 3
DTL var_3 C4 C3 O3 HB -60.053 20.000 1
DTL var_4 C4 C3 C2 C1 180.000 20.000 3
DTL var_5 C3 C2 O2 HA 59.975 20.000 1
DTL var_6 C3 C2 C1 O1 180.000 20.000 3
DTL var_7 C2 C1 O1 H1 180.000 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
DTL chir_01 C2 C1 C3 O2 negativ
DTL chir_02 C3 C2 C4 O3 positiv
# ------------------------------------------------------
|
