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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
DIX DIX 'METHYL(CYCLOPENTYL-PROPYL)AMINE ' non-polymer 29 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DIX
#
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
DIX CM C CH3 0.000 0.000 0.000 0.000
DIX HM1 H H 0.000 0.910 -0.338 -0.426
DIX HM2 H H 0.000 -0.017 1.060 -0.008
DIX HM3 H H 0.000 -0.066 -0.343 1.001
DIX N N NH1 0.000 -1.133 -0.518 -0.776
DIX HN H H 0.000 -1.084 -1.108 -1.595
DIX C3 C CH2 0.000 -2.353 -0.014 -0.133
DIX H31 H H 0.000 -2.342 1.078 -0.140
DIX H32 H H 0.000 -2.392 -0.369 0.899
DIX C2 C CH2 0.000 -3.579 -0.518 -0.895
DIX H21 H H 0.000 -3.587 -1.610 -0.888
DIX H22 H H 0.000 -3.536 -0.162 -1.927
DIX C1 C CH2 0.000 -4.848 0.008 -0.226
DIX H11 H H 0.000 -4.837 1.100 -0.233
DIX H12 H H 0.000 -4.889 -0.348 0.806
DIX "C1'" C CH1 0.000 -6.075 -0.496 -0.989
DIX "H1'" H H 0.000 -6.080 -1.595 -1.008
DIX "C5'" C CH2 0.000 -6.066 0.057 -2.428
DIX "H5'1" H H 0.000 -5.676 -0.670 -3.144
DIX "H5'2" H H 0.000 -5.496 0.985 -2.507
DIX "C4'" C CH2 0.000 -7.557 0.338 -2.736
DIX "H4'1" H H 0.000 -8.108 -0.564 -3.011
DIX "H4'2" H H 0.000 -7.692 1.096 -3.510
DIX "C3'" C CH2 0.000 -8.089 0.877 -1.386
DIX "H3'1" H H 0.000 -9.168 0.740 -1.287
DIX "H3'2" H H 0.000 -7.842 1.931 -1.240
DIX "C2'" C CH2 0.000 -7.361 0.026 -0.326
DIX "H2'2" H H 0.000 -7.980 -0.819 -0.014
DIX "H2'1" H H 0.000 -7.104 0.629 0.547
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
DIX CM n/a N START
DIX HM1 CM . .
DIX HM2 CM . .
DIX HM3 CM . .
DIX N CM C3 .
DIX HN N . .
DIX C3 N C2 .
DIX H31 C3 . .
DIX H32 C3 . .
DIX C2 C3 C1 .
DIX H21 C2 . .
DIX H22 C2 . .
DIX C1 C2 "C1'" .
DIX H11 C1 . .
DIX H12 C1 . .
DIX "C1'" C1 "C5'" .
DIX "H1'" "C1'" . .
DIX "C5'" "C1'" "C4'" .
DIX "H5'1" "C5'" . .
DIX "H5'2" "C5'" . .
DIX "C4'" "C5'" "C3'" .
DIX "H4'1" "C4'" . .
DIX "H4'2" "C4'" . .
DIX "C3'" "C4'" "C2'" .
DIX "H3'1" "C3'" . .
DIX "H3'2" "C3'" . .
DIX "C2'" "C3'" "H2'1" .
DIX "H2'2" "C2'" . .
DIX "H2'1" "C2'" . END
DIX "C1'" "C2'" . 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
DIX N CM single 1.450 0.020
DIX C3 N single 1.450 0.020
DIX HN N single 1.010 0.020
DIX HM1 CM single 1.059 0.020
DIX HM2 CM single 1.059 0.020
DIX HM3 CM single 1.059 0.020
DIX C2 C3 single 1.524 0.020
DIX H31 C3 single 1.092 0.020
DIX H32 C3 single 1.092 0.020
DIX C1 C2 single 1.524 0.020
DIX H21 C2 single 1.092 0.020
DIX H22 C2 single 1.092 0.020
DIX "C1'" C1 single 1.524 0.020
DIX H11 C1 single 1.092 0.020
DIX H12 C1 single 1.092 0.020
DIX "C1'" "C2'" single 1.524 0.020
DIX "C5'" "C1'" single 1.524 0.020
DIX "H1'" "C1'" single 1.099 0.020
DIX "C2'" "C3'" single 1.524 0.020
DIX "H2'1" "C2'" single 1.092 0.020
DIX "H2'2" "C2'" single 1.092 0.020
DIX "C4'" "C5'" single 1.524 0.020
DIX "H5'1" "C5'" single 1.092 0.020
DIX "H5'2" "C5'" single 1.092 0.020
DIX "C3'" "C4'" single 1.524 0.020
DIX "H4'1" "C4'" single 1.092 0.020
DIX "H4'2" "C4'" single 1.092 0.020
DIX "H3'1" "C3'" single 1.092 0.020
DIX "H3'2" "C3'" 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
DIX HM1 CM HM2 109.470 3.000
DIX HM1 CM HM3 109.470 3.000
DIX HM2 CM HM3 109.470 3.000
DIX HM1 CM N 109.470 3.000
DIX HM2 CM N 109.470 3.000
DIX HM3 CM N 109.470 3.000
DIX CM N HN 118.500 3.000
DIX CM N C3 120.000 3.000
DIX HN N C3 118.500 3.000
DIX N C3 H31 109.470 3.000
DIX N C3 H32 109.470 3.000
DIX N C3 C2 112.000 3.000
DIX H31 C3 H32 107.900 3.000
DIX H31 C3 C2 109.470 3.000
DIX H32 C3 C2 109.470 3.000
DIX C3 C2 H21 109.470 3.000
DIX C3 C2 H22 109.470 3.000
DIX C3 C2 C1 111.000 3.000
DIX H21 C2 H22 107.900 3.000
DIX H21 C2 C1 109.470 3.000
DIX H22 C2 C1 109.470 3.000
DIX C2 C1 H11 109.470 3.000
DIX C2 C1 H12 109.470 3.000
DIX C2 C1 "C1'" 111.000 3.000
DIX H11 C1 H12 107.900 3.000
DIX H11 C1 "C1'" 109.470 3.000
DIX H12 C1 "C1'" 109.470 3.000
DIX C1 "C1'" "H1'" 108.340 3.000
DIX C1 "C1'" "C5'" 109.470 3.000
DIX C1 "C1'" "C2'" 109.470 3.000
DIX "H1'" "C1'" "C5'" 108.340 3.000
DIX "H1'" "C1'" "C2'" 108.340 3.000
DIX "C5'" "C1'" "C2'" 109.470 3.000
DIX "C1'" "C5'" "H5'1" 109.470 3.000
DIX "C1'" "C5'" "H5'2" 109.470 3.000
DIX "C1'" "C5'" "C4'" 111.000 3.000
DIX "H5'1" "C5'" "H5'2" 107.900 3.000
DIX "H5'1" "C5'" "C4'" 109.470 3.000
DIX "H5'2" "C5'" "C4'" 109.470 3.000
DIX "C5'" "C4'" "H4'1" 109.470 3.000
DIX "C5'" "C4'" "H4'2" 109.470 3.000
DIX "C5'" "C4'" "C3'" 111.000 3.000
DIX "H4'1" "C4'" "H4'2" 107.900 3.000
DIX "H4'1" "C4'" "C3'" 109.470 3.000
DIX "H4'2" "C4'" "C3'" 109.470 3.000
DIX "C4'" "C3'" "H3'1" 109.470 3.000
DIX "C4'" "C3'" "H3'2" 109.470 3.000
DIX "C4'" "C3'" "C2'" 111.000 3.000
DIX "H3'1" "C3'" "H3'2" 107.900 3.000
DIX "H3'1" "C3'" "C2'" 109.470 3.000
DIX "H3'2" "C3'" "C2'" 109.470 3.000
DIX "C3'" "C2'" "H2'2" 109.470 3.000
DIX "C3'" "C2'" "H2'1" 109.470 3.000
DIX "C3'" "C2'" "C1'" 111.000 3.000
DIX "H2'2" "C2'" "H2'1" 107.900 3.000
DIX "H2'2" "C2'" "C1'" 109.470 3.000
DIX "H2'1" "C2'" "C1'" 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
DIX var_1 HM3 CM N C3 59.977 20.000 1
DIX var_2 CM N C3 C2 179.975 20.000 3
DIX var_3 N C3 C2 C1 -179.986 20.000 3
DIX var_4 C3 C2 C1 "C1'" 179.978 20.000 3
DIX var_5 C2 C1 "C1'" "C5'" -62.787 20.000 3
DIX var_6 C1 "C1'" "C2'" "C3'" 120.000 20.000 3
DIX var_7 C1 "C1'" "C5'" "C4'" -150.000 20.000 3
DIX var_8 "C1'" "C5'" "C4'" "C3'" 30.000 20.000 3
DIX var_9 "C5'" "C4'" "C3'" "C2'" -30.000 20.000 3
DIX var_10 "C4'" "C3'" "C2'" "C1'" 30.000 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
DIX chir_01 "C1'" C1 "C2'" "C5'" 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
DIX plan-1 N 0.020
DIX plan-1 CM 0.000
DIX plan-1 C3 0.000
DIX plan-1 HN 0.000
# ------------------------------------------------------
|
