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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
2EP 2EP '2-ETHYLPIPERIDINE ' non-polymer 23 8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2EP
#
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
2EP "C2'" C CH3 0.000 0.000 0.000 0.000
2EP "H2'1" H H 0.000 0.741 0.365 0.665
2EP "H2'2" H H 0.000 0.101 -1.051 -0.094
2EP "H2'3" H H 0.000 0.130 0.451 -0.951
2EP "C1'" C CH2 0.000 -1.390 0.337 0.543
2EP "H1'1" H H 0.000 -1.488 1.420 0.641
2EP "H1'2" H H 0.000 -1.520 -0.129 1.522
2EP C2 C CH1 0.000 -2.456 -0.188 -0.420
2EP H2 H H 0.000 -2.355 -1.278 -0.516
2EP C3 C CH2 0.000 -3.844 0.147 0.128
2EP H31 H H 0.000 -3.956 1.231 0.202
2EP H32 H H 0.000 -3.964 -0.299 1.117
2EP C4 C CH2 0.000 -4.908 -0.413 -0.820
2EP H41 H H 0.000 -5.900 -0.110 -0.480
2EP H42 H H 0.000 -4.848 -1.504 -0.836
2EP C5 C CH2 0.000 -4.659 0.135 -2.227
2EP H51 H H 0.000 -4.796 1.218 -2.228
2EP H52 H H 0.000 -5.363 -0.320 -2.927
2EP C6 C CH2 0.000 -3.227 -0.200 -2.652
2EP H61 H H 0.000 -3.056 0.167 -3.666
2EP H62 H H 0.000 -3.087 -1.283 -2.629
2EP N1 N NH1 0.000 -2.278 0.436 -1.734
2EP HN1 H H 0.000 -1.622 1.168 -1.964
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
2EP "C2'" n/a "C1'" START
2EP "H2'1" "C2'" . .
2EP "H2'2" "C2'" . .
2EP "H2'3" "C2'" . .
2EP "C1'" "C2'" C2 .
2EP "H1'1" "C1'" . .
2EP "H1'2" "C1'" . .
2EP C2 "C1'" C3 .
2EP H2 C2 . .
2EP C3 C2 C4 .
2EP H31 C3 . .
2EP H32 C3 . .
2EP C4 C3 C5 .
2EP H41 C4 . .
2EP H42 C4 . .
2EP C5 C4 C6 .
2EP H51 C5 . .
2EP H52 C5 . .
2EP C6 C5 N1 .
2EP H61 C6 . .
2EP H62 C6 . .
2EP N1 C6 HN1 .
2EP HN1 N1 . END
2EP 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
2EP N1 C2 single 1.450 0.020
2EP N1 C6 single 1.450 0.020
2EP HN1 N1 single 1.010 0.020
2EP C3 C2 single 1.524 0.020
2EP C2 "C1'" single 1.524 0.020
2EP H2 C2 single 1.099 0.020
2EP C4 C3 single 1.524 0.020
2EP H31 C3 single 1.092 0.020
2EP H32 C3 single 1.092 0.020
2EP C5 C4 single 1.524 0.020
2EP H41 C4 single 1.092 0.020
2EP H42 C4 single 1.092 0.020
2EP C6 C5 single 1.524 0.020
2EP H51 C5 single 1.092 0.020
2EP H52 C5 single 1.092 0.020
2EP H61 C6 single 1.092 0.020
2EP H62 C6 single 1.092 0.020
2EP "C1'" "C2'" single 1.513 0.020
2EP "H1'1" "C1'" single 1.092 0.020
2EP "H1'2" "C1'" single 1.092 0.020
2EP "H2'1" "C2'" single 1.059 0.020
2EP "H2'2" "C2'" single 1.059 0.020
2EP "H2'3" "C2'" 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
2EP "H2'1" "C2'" "H2'2" 109.470 3.000
2EP "H2'1" "C2'" "H2'3" 109.470 3.000
2EP "H2'2" "C2'" "H2'3" 109.470 3.000
2EP "H2'1" "C2'" "C1'" 109.470 3.000
2EP "H2'2" "C2'" "C1'" 109.470 3.000
2EP "H2'3" "C2'" "C1'" 109.470 3.000
2EP "C2'" "C1'" "H1'1" 109.470 3.000
2EP "C2'" "C1'" "H1'2" 109.470 3.000
2EP "C2'" "C1'" C2 111.000 3.000
2EP "H1'1" "C1'" "H1'2" 107.900 3.000
2EP "H1'1" "C1'" C2 109.470 3.000
2EP "H1'2" "C1'" C2 109.470 3.000
2EP "C1'" C2 H2 108.340 3.000
2EP "C1'" C2 C3 109.470 3.000
2EP "C1'" C2 N1 110.000 3.000
2EP H2 C2 C3 108.340 3.000
2EP H2 C2 N1 108.550 3.000
2EP C3 C2 N1 110.000 3.000
2EP C2 C3 H31 109.470 3.000
2EP C2 C3 H32 109.470 3.000
2EP C2 C3 C4 111.000 3.000
2EP H31 C3 H32 107.900 3.000
2EP H31 C3 C4 109.470 3.000
2EP H32 C3 C4 109.470 3.000
2EP C3 C4 H41 109.470 3.000
2EP C3 C4 H42 109.470 3.000
2EP C3 C4 C5 111.000 3.000
2EP H41 C4 H42 107.900 3.000
2EP H41 C4 C5 109.470 3.000
2EP H42 C4 C5 109.470 3.000
2EP C4 C5 H51 109.470 3.000
2EP C4 C5 H52 109.470 3.000
2EP C4 C5 C6 111.000 3.000
2EP H51 C5 H52 107.900 3.000
2EP H51 C5 C6 109.470 3.000
2EP H52 C5 C6 109.470 3.000
2EP C5 C6 H61 109.470 3.000
2EP C5 C6 H62 109.470 3.000
2EP C5 C6 N1 112.000 3.000
2EP H61 C6 H62 107.900 3.000
2EP H61 C6 N1 109.470 3.000
2EP H62 C6 N1 109.470 3.000
2EP C6 N1 HN1 118.500 3.000
2EP C6 N1 C2 120.000 3.000
2EP HN1 N1 C2 118.500 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
2EP var_1 "H2'3" "C2'" "C1'" C2 59.902 20.000 3
2EP var_2 "C2'" "C1'" C2 C3 179.857 20.000 3
2EP var_3 "C1'" C2 C3 C4 180.000 20.000 3
2EP var_4 C2 C3 C4 C5 -60.000 20.000 3
2EP var_5 C3 C4 C5 C6 60.000 20.000 3
2EP var_6 C4 C5 C6 N1 -60.000 20.000 3
2EP var_7 C5 C6 N1 C2 60.000 20.000 3
2EP var_8 C6 N1 C2 "C1'" 180.000 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
2EP chir_01 C2 N1 C3 "C1'" 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
2EP plan-1 N1 0.020
2EP plan-1 C2 0.000
2EP plan-1 C6 0.000
2EP plan-1 HN1 0.000
# ------------------------------------------------------
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