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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
DIY DIY '5-BUTYLPIPERIDINE ' non-polymer 29 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DIY
#
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
DIY "C4'" C CH3 0.000 0.000 0.000 0.000
DIY "H4'1" H H 0.000 0.957 0.383 -0.251
DIY "H4'2" H H 0.000 -0.304 0.401 0.934
DIY "H4'3" H H 0.000 0.054 -1.056 0.073
DIY "C3'" C CH2 0.000 -1.009 0.390 -1.080
DIY "H3'1" H H 0.000 -0.691 -0.023 -2.040
DIY "H3'2" H H 0.000 -1.060 1.479 -1.153
DIY "C2'" C CH2 0.000 -2.388 -0.163 -0.717
DIY "H2'1" H H 0.000 -2.704 0.250 0.244
DIY "H2'2" H H 0.000 -2.335 -1.251 -0.643
DIY "C1'" C CH2 0.000 -3.396 0.227 -1.798
DIY "H1'1" H H 0.000 -3.079 -0.186 -2.757
DIY "H1'2" H H 0.000 -3.447 1.316 -1.871
DIY C5 C CH1 0.000 -4.774 -0.326 -1.433
DIY H5 H H 0.000 -4.722 -1.421 -1.360
DIY C6 C CH2 0.000 -5.220 0.253 -0.091
DIY H61 H H 0.000 -5.291 1.340 -0.174
DIY H62 H H 0.000 -4.486 -0.005 0.675
DIY N1 N NH1 0.000 -6.528 -0.297 0.278
DIY HN1 H H 0.000 -6.723 -0.899 1.065
DIY C4 C CH2 0.000 -5.786 0.066 -2.515
DIY H41 H H 0.000 -5.519 -0.412 -3.459
DIY H42 H H 0.000 -5.785 1.151 -2.643
DIY C3 C CH2 0.000 -7.180 -0.397 -2.083
DIY H31 H H 0.000 -7.203 -1.487 -2.031
DIY H32 H H 0.000 -7.921 -0.052 -2.808
DIY C2 C CH2 0.000 -7.501 0.188 -0.706
DIY H22 H H 0.000 -8.506 -0.120 -0.409
DIY H21 H H 0.000 -7.457 1.278 -0.758
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
DIY "C4'" n/a "C3'" START
DIY "H4'1" "C4'" . .
DIY "H4'2" "C4'" . .
DIY "H4'3" "C4'" . .
DIY "C3'" "C4'" "C2'" .
DIY "H3'1" "C3'" . .
DIY "H3'2" "C3'" . .
DIY "C2'" "C3'" "C1'" .
DIY "H2'1" "C2'" . .
DIY "H2'2" "C2'" . .
DIY "C1'" "C2'" C5 .
DIY "H1'1" "C1'" . .
DIY "H1'2" "C1'" . .
DIY C5 "C1'" C4 .
DIY H5 C5 . .
DIY C6 C5 N1 .
DIY H61 C6 . .
DIY H62 C6 . .
DIY N1 C6 HN1 .
DIY HN1 N1 . .
DIY C4 C5 C3 .
DIY H41 C4 . .
DIY H42 C4 . .
DIY C3 C4 C2 .
DIY H31 C3 . .
DIY H32 C3 . .
DIY C2 C3 H21 .
DIY H22 C2 . .
DIY H21 C2 . END
DIY N1 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
DIY N1 C2 single 1.450 0.020
DIY N1 C6 single 1.450 0.020
DIY HN1 N1 single 1.010 0.020
DIY C2 C3 single 1.524 0.020
DIY H21 C2 single 1.092 0.020
DIY H22 C2 single 1.092 0.020
DIY C6 C5 single 1.524 0.020
DIY H61 C6 single 1.092 0.020
DIY H62 C6 single 1.092 0.020
DIY C3 C4 single 1.524 0.020
DIY H31 C3 single 1.092 0.020
DIY H32 C3 single 1.092 0.020
DIY C4 C5 single 1.524 0.020
DIY H41 C4 single 1.092 0.020
DIY H42 C4 single 1.092 0.020
DIY C5 "C1'" single 1.524 0.020
DIY H5 C5 single 1.099 0.020
DIY "C1'" "C2'" single 1.524 0.020
DIY "H1'1" "C1'" single 1.092 0.020
DIY "H1'2" "C1'" single 1.092 0.020
DIY "C2'" "C3'" single 1.524 0.020
DIY "H2'1" "C2'" single 1.092 0.020
DIY "H2'2" "C2'" single 1.092 0.020
DIY "C3'" "C4'" single 1.513 0.020
DIY "H3'1" "C3'" single 1.092 0.020
DIY "H3'2" "C3'" single 1.092 0.020
DIY "H4'1" "C4'" single 1.059 0.020
DIY "H4'2" "C4'" single 1.059 0.020
DIY "H4'3" "C4'" 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
DIY "H4'1" "C4'" "H4'2" 109.470 3.000
DIY "H4'1" "C4'" "H4'3" 109.470 3.000
DIY "H4'2" "C4'" "H4'3" 109.470 3.000
DIY "H4'1" "C4'" "C3'" 109.470 3.000
DIY "H4'2" "C4'" "C3'" 109.470 3.000
DIY "H4'3" "C4'" "C3'" 109.470 3.000
DIY "C4'" "C3'" "H3'1" 109.470 3.000
DIY "C4'" "C3'" "H3'2" 109.470 3.000
DIY "C4'" "C3'" "C2'" 111.000 3.000
DIY "H3'1" "C3'" "H3'2" 107.900 3.000
DIY "H3'1" "C3'" "C2'" 109.470 3.000
DIY "H3'2" "C3'" "C2'" 109.470 3.000
DIY "C3'" "C2'" "H2'1" 109.470 3.000
DIY "C3'" "C2'" "H2'2" 109.470 3.000
DIY "C3'" "C2'" "C1'" 111.000 3.000
DIY "H2'1" "C2'" "H2'2" 107.900 3.000
DIY "H2'1" "C2'" "C1'" 109.470 3.000
DIY "H2'2" "C2'" "C1'" 109.470 3.000
DIY "C2'" "C1'" "H1'1" 109.470 3.000
DIY "C2'" "C1'" "H1'2" 109.470 3.000
DIY "C2'" "C1'" C5 111.000 3.000
DIY "H1'1" "C1'" "H1'2" 107.900 3.000
DIY "H1'1" "C1'" C5 109.470 3.000
DIY "H1'2" "C1'" C5 109.470 3.000
DIY "C1'" C5 H5 108.340 3.000
DIY "C1'" C5 C6 109.470 3.000
DIY "C1'" C5 C4 109.470 3.000
DIY H5 C5 C6 108.340 3.000
DIY H5 C5 C4 108.340 3.000
DIY C6 C5 C4 109.470 3.000
DIY C5 C6 H61 109.470 3.000
DIY C5 C6 H62 109.470 3.000
DIY C5 C6 N1 110.000 3.000
DIY H61 C6 H62 107.900 3.000
DIY H61 C6 N1 109.470 3.000
DIY H62 C6 N1 109.470 3.000
DIY C6 N1 HN1 118.500 3.000
DIY C6 N1 C2 120.000 3.000
DIY HN1 N1 C2 118.500 3.000
DIY C5 C4 H41 109.470 3.000
DIY C5 C4 H42 109.470 3.000
DIY C5 C4 C3 111.000 3.000
DIY H41 C4 H42 107.900 3.000
DIY H41 C4 C3 109.470 3.000
DIY H42 C4 C3 109.470 3.000
DIY C4 C3 H31 109.470 3.000
DIY C4 C3 H32 109.470 3.000
DIY C4 C3 C2 111.000 3.000
DIY H31 C3 H32 107.900 3.000
DIY H31 C3 C2 109.470 3.000
DIY H32 C3 C2 109.470 3.000
DIY C3 C2 H22 109.470 3.000
DIY C3 C2 H21 109.470 3.000
DIY C3 C2 N1 112.000 3.000
DIY H22 C2 H21 107.900 3.000
DIY H22 C2 N1 109.470 3.000
DIY H21 C2 N1 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
DIY var_1 "H4'3" "C4'" "C3'" "C2'" 59.979 20.000 3
DIY var_2 "C4'" "C3'" "C2'" "C1'" -179.974 20.000 3
DIY var_3 "C3'" "C2'" "C1'" C5 -179.985 20.000 3
DIY var_4 "C2'" "C1'" C5 C4 179.912 20.000 3
DIY var_5 "C1'" C5 C6 N1 180.000 20.000 3
DIY var_6 C5 C6 N1 C2 -60.000 20.000 3
DIY var_7 C6 N1 C2 C3 60.000 20.000 3
DIY var_8 "C1'" C5 C4 C3 180.000 20.000 3
DIY var_9 C5 C4 C3 C2 60.000 20.000 3
DIY var_10 C4 C3 C2 N1 -60.000 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
DIY chir_01 C5 C6 C4 "C1'" 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
DIY plan-1 N1 0.020
DIY plan-1 C2 0.000
DIY plan-1 C6 0.000
DIY plan-1 HN1 0.000
# ------------------------------------------------------
|
