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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
3OL 3OL '1-OCTEN-3-OL ' non-polymer 25 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3OL
#
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
3OL O1 O OH1 0.000 0.000 0.000 0.000
3OL HO1 H H 0.000 0.100 -0.958 0.080
3OL C3 C CH1 0.000 -1.166 0.294 -0.773
3OL H31 H H 0.000 -1.279 1.383 -0.864
3OL C2 C C1 0.000 -1.025 -0.312 -2.145
3OL H21 H H 0.000 -0.903 -1.377 -2.253
3OL C1 C C2 0.000 -1.050 0.454 -3.206
3OL H12 H H 0.000 -1.171 1.516 -3.094
3OL H11 H H 0.000 -0.949 0.018 -4.183
3OL C4 C CH2 0.000 -2.398 -0.289 -0.080
3OL H41 H H 0.000 -2.286 -1.372 0.009
3OL H42 H H 0.000 -3.287 -0.064 -0.671
3OL C5 C CH2 0.000 -2.540 0.326 1.312
3OL H51 H H 0.000 -2.651 1.408 1.221
3OL H52 H H 0.000 -1.649 0.101 1.902
3OL C6 C CH2 0.000 -3.772 -0.258 2.005
3OL H61 H H 0.000 -3.659 -1.341 2.094
3OL H62 H H 0.000 -4.662 -0.034 1.413
3OL C7 C CH2 0.000 -3.915 0.358 3.398
3OL H71 H H 0.000 -4.027 1.440 3.306
3OL H72 H H 0.000 -3.023 0.134 3.987
3OL C8 C CH3 0.000 -5.146 -0.226 4.091
3OL H83 H H 0.000 -6.013 -0.010 3.521
3OL H82 H H 0.000 -5.040 -1.277 4.182
3OL H81 H H 0.000 -5.247 0.199 5.057
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
3OL O1 n/a C3 START
3OL HO1 O1 . .
3OL C3 O1 C4 .
3OL H31 C3 . .
3OL C2 C3 C1 .
3OL H21 C2 . .
3OL C1 C2 H11 .
3OL H12 C1 . .
3OL H11 C1 . .
3OL C4 C3 C5 .
3OL H41 C4 . .
3OL H42 C4 . .
3OL C5 C4 C6 .
3OL H51 C5 . .
3OL H52 C5 . .
3OL C6 C5 C7 .
3OL H61 C6 . .
3OL H62 C6 . .
3OL C7 C6 C8 .
3OL H71 C7 . .
3OL H72 C7 . .
3OL C8 C7 H81 .
3OL H83 C8 . .
3OL H82 C8 . .
3OL H81 C8 . 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
3OL C1 C2 double 1.320 0.020
3OL H11 C1 single 1.077 0.020
3OL H12 C1 single 1.077 0.020
3OL C2 C3 single 1.510 0.020
3OL H21 C2 single 1.077 0.020
3OL C3 O1 single 1.432 0.020
3OL C4 C3 single 1.524 0.020
3OL H31 C3 single 1.099 0.020
3OL HO1 O1 single 0.967 0.020
3OL C5 C4 single 1.524 0.020
3OL H41 C4 single 1.092 0.020
3OL H42 C4 single 1.092 0.020
3OL C6 C5 single 1.524 0.020
3OL H51 C5 single 1.092 0.020
3OL H52 C5 single 1.092 0.020
3OL C7 C6 single 1.524 0.020
3OL H61 C6 single 1.092 0.020
3OL H62 C6 single 1.092 0.020
3OL C8 C7 single 1.513 0.020
3OL H71 C7 single 1.092 0.020
3OL H72 C7 single 1.092 0.020
3OL H81 C8 single 1.059 0.020
3OL H82 C8 single 1.059 0.020
3OL H83 C8 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
3OL HO1 O1 C3 109.470 3.000
3OL O1 C3 H31 109.470 3.000
3OL O1 C3 C2 109.470 3.000
3OL O1 C3 C4 109.470 3.000
3OL H31 C3 C2 108.810 3.000
3OL H31 C3 C4 108.340 3.000
3OL C2 C3 C4 109.470 3.000
3OL C3 C2 H21 120.000 3.000
3OL C3 C2 C1 120.000 3.000
3OL H21 C2 C1 120.000 3.000
3OL C2 C1 H12 120.000 3.000
3OL C2 C1 H11 120.000 3.000
3OL H12 C1 H11 120.000 3.000
3OL C3 C4 H41 109.470 3.000
3OL C3 C4 H42 109.470 3.000
3OL C3 C4 C5 111.000 3.000
3OL H41 C4 H42 107.900 3.000
3OL H41 C4 C5 109.470 3.000
3OL H42 C4 C5 109.470 3.000
3OL C4 C5 H51 109.470 3.000
3OL C4 C5 H52 109.470 3.000
3OL C4 C5 C6 111.000 3.000
3OL H51 C5 H52 107.900 3.000
3OL H51 C5 C6 109.470 3.000
3OL H52 C5 C6 109.470 3.000
3OL C5 C6 H61 109.470 3.000
3OL C5 C6 H62 109.470 3.000
3OL C5 C6 C7 111.000 3.000
3OL H61 C6 H62 107.900 3.000
3OL H61 C6 C7 109.470 3.000
3OL H62 C6 C7 109.470 3.000
3OL C6 C7 H71 109.470 3.000
3OL C6 C7 H72 109.470 3.000
3OL C6 C7 C8 111.000 3.000
3OL H71 C7 H72 107.900 3.000
3OL H71 C7 C8 109.470 3.000
3OL H72 C7 C8 109.470 3.000
3OL C7 C8 H83 109.470 3.000
3OL C7 C8 H82 109.470 3.000
3OL C7 C8 H81 109.470 3.000
3OL H83 C8 H82 109.470 3.000
3OL H83 C8 H81 109.470 3.000
3OL H82 C8 H81 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
3OL var_1 HO1 O1 C3 C4 60.074 20.000 1
3OL var_2 O1 C3 C2 C1 -119.952 20.000 1
3OL CONST_1 C3 C2 C1 H11 -179.978 0.000 0
3OL var_3 O1 C3 C4 C5 59.927 20.000 3
3OL var_4 C3 C4 C5 C6 -179.970 20.000 3
3OL var_5 C4 C5 C6 C7 -179.971 20.000 3
3OL var_6 C5 C6 C7 C8 -179.974 20.000 3
3OL var_7 C6 C7 C8 H81 -179.989 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
3OL chir_01 C3 C2 O1 C4 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
3OL plan-1 C1 0.020
3OL plan-1 C2 0.020
3OL plan-1 H11 0.020
3OL plan-1 H12 0.020
3OL plan-1 C3 0.020
3OL plan-1 H21 0.020
# ------------------------------------------------------
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