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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
LTL LTL '6-HYDROXY-6-METHYL-HEPTAN-3-ONE ' non-polymer 26 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LTL
#
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
LTL O20 O O 0.000 0.000 0.000 0.000
LTL C10 C C 0.000 -0.311 -0.043 -1.166
LTL C13 C CH2 0.000 0.755 -0.118 -2.227
LTL H131 H H 0.000 0.672 0.748 -2.887
LTL H132 H H 0.000 0.625 -1.032 -2.810
LTL C14 C CH3 0.000 2.135 -0.126 -1.565
LTL H143 H H 0.000 2.265 0.762 -1.000
LTL H142 H H 0.000 2.218 -0.965 -0.923
LTL H141 H H 0.000 2.888 -0.179 -2.310
LTL C7 C CH2 0.000 -1.765 -0.020 -1.559
LTL HC71 H H 0.000 -2.007 -0.929 -2.113
LTL HC72 H H 0.000 -1.957 0.851 -2.190
LTL C6 C CH2 0.000 -2.632 0.058 -0.302
LTL HC61 H H 0.000 -2.389 0.968 0.250
LTL HC62 H H 0.000 -2.436 -0.812 0.328
LTL C2 C CT 0.000 -4.109 0.080 -0.700
LTL C22 C CH3 0.000 -4.380 1.299 -1.584
LTL H223 H H 0.000 -3.780 1.245 -2.456
LTL H222 H H 0.000 -5.402 1.316 -1.862
LTL H221 H H 0.000 -4.146 2.184 -1.050
LTL O21 O OH1 0.000 -4.425 -1.110 -1.422
LTL H21 H H 0.000 -4.253 -1.880 -0.863
LTL C1 C CH3 0.000 -4.976 0.160 0.558
LTL HC13 H H 0.000 -4.790 -0.684 1.170
LTL HC12 H H 0.000 -4.743 1.043 1.094
LTL HC11 H H 0.000 -5.999 0.175 0.282
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
LTL O20 n/a C10 START
LTL C10 O20 C7 .
LTL C13 C10 C14 .
LTL H131 C13 . .
LTL H132 C13 . .
LTL C14 C13 H141 .
LTL H143 C14 . .
LTL H142 C14 . .
LTL H141 C14 . .
LTL C7 C10 C6 .
LTL HC71 C7 . .
LTL HC72 C7 . .
LTL C6 C7 C2 .
LTL HC61 C6 . .
LTL HC62 C6 . .
LTL C2 C6 C1 .
LTL C22 C2 H221 .
LTL H223 C22 . .
LTL H222 C22 . .
LTL H221 C22 . .
LTL O21 C2 H21 .
LTL H21 O21 . .
LTL C1 C2 HC11 .
LTL HC13 C1 . .
LTL HC12 C1 . .
LTL HC11 C1 . 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
LTL C1 C2 single 1.524 0.020
LTL HC11 C1 single 1.059 0.020
LTL HC12 C1 single 1.059 0.020
LTL HC13 C1 single 1.059 0.020
LTL C2 C6 single 1.524 0.020
LTL O21 C2 single 1.432 0.020
LTL C22 C2 single 1.524 0.020
LTL C6 C7 single 1.524 0.020
LTL HC61 C6 single 1.092 0.020
LTL HC62 C6 single 1.092 0.020
LTL C7 C10 single 1.510 0.020
LTL HC71 C7 single 1.092 0.020
LTL HC72 C7 single 1.092 0.020
LTL C13 C10 single 1.510 0.020
LTL C10 O20 double 1.220 0.020
LTL C14 C13 single 1.513 0.020
LTL H131 C13 single 1.092 0.020
LTL H132 C13 single 1.092 0.020
LTL H141 C14 single 1.059 0.020
LTL H142 C14 single 1.059 0.020
LTL H143 C14 single 1.059 0.020
LTL H21 O21 single 0.967 0.020
LTL H221 C22 single 1.059 0.020
LTL H222 C22 single 1.059 0.020
LTL H223 C22 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
LTL O20 C10 C13 120.500 3.000
LTL O20 C10 C7 120.500 3.000
LTL C13 C10 C7 120.000 3.000
LTL C10 C13 H131 109.470 3.000
LTL C10 C13 H132 109.470 3.000
LTL C10 C13 C14 109.500 3.000
LTL H131 C13 H132 107.900 3.000
LTL H131 C13 C14 109.470 3.000
LTL H132 C13 C14 109.470 3.000
LTL C13 C14 H143 109.470 3.000
LTL C13 C14 H142 109.470 3.000
LTL C13 C14 H141 109.470 3.000
LTL H143 C14 H142 109.470 3.000
LTL H143 C14 H141 109.470 3.000
LTL H142 C14 H141 109.470 3.000
LTL C10 C7 HC71 109.470 3.000
LTL C10 C7 HC72 109.470 3.000
LTL C10 C7 C6 109.470 3.000
LTL HC71 C7 HC72 107.900 3.000
LTL HC71 C7 C6 109.470 3.000
LTL HC72 C7 C6 109.470 3.000
LTL C7 C6 HC61 109.470 3.000
LTL C7 C6 HC62 109.470 3.000
LTL C7 C6 C2 111.000 3.000
LTL HC61 C6 HC62 107.900 3.000
LTL HC61 C6 C2 109.470 3.000
LTL HC62 C6 C2 109.470 3.000
LTL C6 C2 C22 111.000 3.000
LTL C6 C2 O21 109.470 3.000
LTL C6 C2 C1 111.000 3.000
LTL C22 C2 O21 109.470 3.000
LTL C22 C2 C1 111.000 3.000
LTL O21 C2 C1 109.470 3.000
LTL C2 C22 H223 109.470 3.000
LTL C2 C22 H222 109.470 3.000
LTL C2 C22 H221 109.470 3.000
LTL H223 C22 H222 109.470 3.000
LTL H223 C22 H221 109.470 3.000
LTL H222 C22 H221 109.470 3.000
LTL C2 O21 H21 109.470 3.000
LTL C2 C1 HC13 109.470 3.000
LTL C2 C1 HC12 109.470 3.000
LTL C2 C1 HC11 109.470 3.000
LTL HC13 C1 HC12 109.470 3.000
LTL HC13 C1 HC11 109.470 3.000
LTL HC12 C1 HC11 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
LTL var_1 O20 C10 C13 C14 0.059 20.000 3
LTL var_2 C10 C13 C14 H141 179.927 20.000 3
LTL var_3 O20 C10 C7 C6 -0.096 20.000 3
LTL var_4 C10 C7 C6 C2 -179.932 20.000 3
LTL var_5 C7 C6 C2 C1 -179.960 20.000 1
LTL var_6 C6 C2 C22 H221 -60.060 20.000 1
LTL var_7 C6 C2 O21 H21 60.014 20.000 1
LTL var_8 C6 C2 C1 HC11 179.991 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
LTL chir_01 C2 C1 C6 O21 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
LTL plan-1 C10 0.020
LTL plan-1 C7 0.000
LTL plan-1 C13 0.000
LTL plan-1 O20 0.000
# ------------------------------------------------------
|
