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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
OID OID '10-(1H-imidazol-1-yl)decanoic acid ' non-polymer 38 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_OID
#
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
OID O1 O OC -0.500 0.000 0.000 0.000
OID C2 C C 0.000 -1.165 -0.456 0.002
OID O17 O OC -0.500 -1.352 -1.693 -0.006
OID C3 C CH2 0.000 -2.343 0.484 0.007
OID H3 H H 0.000 -2.305 1.120 -0.880
OID H3A H H 0.000 -2.306 1.109 0.902
OID C4 C CH2 0.000 -3.641 -0.326 0.002
OID H4 H H 0.000 -3.677 -0.961 0.889
OID H4A H H 0.000 -3.677 -0.950 -0.893
OID C5 C CH2 0.000 -4.837 0.629 0.007
OID H5 H H 0.000 -4.799 1.265 -0.880
OID H5A H H 0.000 -4.799 1.254 0.903
OID C6 C CH2 0.000 -6.135 -0.179 0.002
OID H6 H H 0.000 -6.171 -0.815 0.889
OID H6A H H 0.000 -6.171 -0.804 -0.893
OID C7 C CH2 0.000 -7.331 0.775 0.008
OID H7 H H 0.000 -7.293 1.411 -0.880
OID H7A H H 0.000 -7.294 1.400 0.903
OID C8 C CH2 0.000 -8.629 -0.033 0.002
OID H8 H H 0.000 -8.665 -0.669 0.889
OID H8A H H 0.000 -8.664 -0.658 -0.893
OID C9 C CH2 0.000 -9.825 0.920 0.008
OID H9 H H 0.000 -9.787 1.556 -0.880
OID H9A H H 0.000 -9.787 1.545 0.903
OID C10 C CH2 0.000 -11.124 0.112 0.002
OID H10 H H 0.000 -11.161 -0.524 0.890
OID H10A H H 0.000 -11.160 -0.513 -0.893
OID C11 C CH2 0.000 -12.319 1.067 0.008
OID H11 H H 0.000 -12.281 1.702 -0.879
OID H11A H H 0.000 -12.282 1.691 0.903
OID N12 N NR5 0.000 -13.563 0.292 0.003
OID C13 C CR15 0.000 -14.253 -0.145 1.101
OID H13 H H 0.000 -13.983 0.014 2.138
OID C14 C CR15 0.000 -15.332 -0.810 0.646
OID H14 H H 0.000 -16.094 -1.279 1.255
OID N15 N NRD5 0.000 -15.296 -0.788 -0.695
OID C16 C CR15 0.000 -14.240 -0.130 -1.088
OID H16 H H 0.000 -13.954 0.048 -2.117
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
OID O1 n/a C2 START
OID C2 O1 C3 .
OID O17 C2 . .
OID C3 C2 C4 .
OID H3 C3 . .
OID H3A C3 . .
OID C4 C3 C5 .
OID H4 C4 . .
OID H4A C4 . .
OID C5 C4 C6 .
OID H5 C5 . .
OID H5A C5 . .
OID C6 C5 C7 .
OID H6 C6 . .
OID H6A C6 . .
OID C7 C6 C8 .
OID H7 C7 . .
OID H7A C7 . .
OID C8 C7 C9 .
OID H8 C8 . .
OID H8A C8 . .
OID C9 C8 C10 .
OID H9 C9 . .
OID H9A C9 . .
OID C10 C9 C11 .
OID H10 C10 . .
OID H10A C10 . .
OID C11 C10 N12 .
OID H11 C11 . .
OID H11A C11 . .
OID N12 C11 C13 .
OID C13 N12 C14 .
OID H13 C13 . .
OID C14 C13 N15 .
OID H14 C14 . .
OID N15 C14 C16 .
OID C16 N15 H16 .
OID H16 C16 . END
OID N12 C16 . 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
OID O17 C2 deloc 1.250 0.020
OID C3 C2 single 1.510 0.020
OID C2 O1 deloc 1.250 0.020
OID C4 C3 single 1.524 0.020
OID H3 C3 single 1.092 0.020
OID H3A C3 single 1.092 0.020
OID C5 C4 single 1.524 0.020
OID H4 C4 single 1.092 0.020
OID H4A C4 single 1.092 0.020
OID C6 C5 single 1.524 0.020
OID H5 C5 single 1.092 0.020
OID H5A C5 single 1.092 0.020
OID C7 C6 single 1.524 0.020
OID H6 C6 single 1.092 0.020
OID H6A C6 single 1.092 0.020
OID C8 C7 single 1.524 0.020
OID H7 C7 single 1.092 0.020
OID H7A C7 single 1.092 0.020
OID C9 C8 single 1.524 0.020
OID H8 C8 single 1.092 0.020
OID H8A C8 single 1.092 0.020
OID C10 C9 single 1.524 0.020
OID H9 C9 single 1.092 0.020
OID H9A C9 single 1.092 0.020
OID C11 C10 single 1.524 0.020
OID H10 C10 single 1.092 0.020
OID H10A C10 single 1.092 0.020
OID N12 C11 single 1.462 0.020
OID H11 C11 single 1.092 0.020
OID H11A C11 single 1.092 0.020
OID N12 C16 single 1.337 0.020
OID C13 N12 single 1.337 0.020
OID C16 N15 double 1.350 0.020
OID H16 C16 single 1.083 0.020
OID N15 C14 single 1.350 0.020
OID C14 C13 double 1.380 0.020
OID H14 C14 single 1.083 0.020
OID H13 C13 single 1.083 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
OID O1 C2 O17 123.000 3.000
OID O1 C2 C3 118.500 3.000
OID O17 C2 C3 118.500 3.000
OID C2 C3 H3 109.470 3.000
OID C2 C3 H3A 109.470 3.000
OID C2 C3 C4 109.470 3.000
OID H3 C3 H3A 107.900 3.000
OID H3 C3 C4 109.470 3.000
OID H3A C3 C4 109.470 3.000
OID C3 C4 H4 109.470 3.000
OID C3 C4 H4A 109.470 3.000
OID C3 C4 C5 111.000 3.000
OID H4 C4 H4A 107.900 3.000
OID H4 C4 C5 109.470 3.000
OID H4A C4 C5 109.470 3.000
OID C4 C5 H5 109.470 3.000
OID C4 C5 H5A 109.470 3.000
OID C4 C5 C6 111.000 3.000
OID H5 C5 H5A 107.900 3.000
OID H5 C5 C6 109.470 3.000
OID H5A C5 C6 109.470 3.000
OID C5 C6 H6 109.470 3.000
OID C5 C6 H6A 109.470 3.000
OID C5 C6 C7 111.000 3.000
OID H6 C6 H6A 107.900 3.000
OID H6 C6 C7 109.470 3.000
OID H6A C6 C7 109.470 3.000
OID C6 C7 H7 109.470 3.000
OID C6 C7 H7A 109.470 3.000
OID C6 C7 C8 111.000 3.000
OID H7 C7 H7A 107.900 3.000
OID H7 C7 C8 109.470 3.000
OID H7A C7 C8 109.470 3.000
OID C7 C8 H8 109.470 3.000
OID C7 C8 H8A 109.470 3.000
OID C7 C8 C9 111.000 3.000
OID H8 C8 H8A 107.900 3.000
OID H8 C8 C9 109.470 3.000
OID H8A C8 C9 109.470 3.000
OID C8 C9 H9 109.470 3.000
OID C8 C9 H9A 109.470 3.000
OID C8 C9 C10 111.000 3.000
OID H9 C9 H9A 107.900 3.000
OID H9 C9 C10 109.470 3.000
OID H9A C9 C10 109.470 3.000
OID C9 C10 H10 109.470 3.000
OID C9 C10 H10A 109.470 3.000
OID C9 C10 C11 111.000 3.000
OID H10 C10 H10A 107.900 3.000
OID H10 C10 C11 109.470 3.000
OID H10A C10 C11 109.470 3.000
OID C10 C11 H11 109.470 3.000
OID C10 C11 H11A 109.470 3.000
OID C10 C11 N12 109.500 3.000
OID H11 C11 H11A 107.900 3.000
OID H11 C11 N12 109.500 3.000
OID H11A C11 N12 109.500 3.000
OID C11 N12 C13 126.000 3.000
OID C11 N12 C16 126.000 3.000
OID C13 N12 C16 108.000 3.000
OID N12 C13 H13 126.000 3.000
OID N12 C13 C14 108.000 3.000
OID H13 C13 C14 126.000 3.000
OID C13 C14 H14 126.000 3.000
OID C13 C14 N15 108.000 3.000
OID H14 C14 N15 126.000 3.000
OID C14 N15 C16 108.000 3.000
OID N15 C16 H16 126.000 3.000
OID N15 C16 N12 108.000 3.000
OID H16 C16 N12 126.000 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
OID var_1 O1 C2 C3 C4 179.752 20.000 3
OID var_2 C2 C3 C4 C5 -179.996 20.000 3
OID var_3 C3 C4 C5 C6 180.000 20.000 3
OID var_4 C4 C5 C6 C7 180.000 20.000 3
OID var_5 C5 C6 C7 C8 180.000 20.000 3
OID var_6 C6 C7 C8 C9 180.000 20.000 3
OID var_7 C7 C8 C9 C10 180.000 20.000 3
OID var_8 C8 C9 C10 C11 -180.000 20.000 3
OID var_9 C9 C10 C11 N12 179.991 20.000 3
OID var_10 C10 C11 N12 C13 89.985 20.000 1
OID CONST_1 C11 N12 C16 N15 180.000 0.000 0
OID CONST_2 C11 N12 C13 C14 180.000 0.000 0
OID CONST_3 N12 C13 C14 N15 0.000 0.000 0
OID CONST_4 C13 C14 N15 C16 0.000 0.000 0
OID CONST_5 C14 N15 C16 N12 0.000 0.000 0
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
OID plan-1 C2 0.020
OID plan-1 O17 0.020
OID plan-1 O1 0.020
OID plan-1 C3 0.020
OID plan-2 N12 0.020
OID plan-2 C11 0.020
OID plan-2 C16 0.020
OID plan-2 C13 0.020
OID plan-2 N15 0.020
OID plan-2 C14 0.020
OID plan-2 H16 0.020
OID plan-2 H14 0.020
OID plan-2 H13 0.020
# ------------------------------------------------------
|
