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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
LC4 LC4 '12-(1H-imidazol-1-yl)dodecanoic acid' non-polymer 44 19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LC4
#
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
LC4 O17 O OC -0.500 0.000 0.000 0.000
LC4 C2 C C 0.000 -1.160 -0.468 0.001
LC4 O1 O OC -0.500 -1.336 -1.706 -0.006
LC4 C3 C CH2 0.000 -2.347 0.462 0.008
LC4 H3 H H 0.000 -2.314 1.099 -0.879
LC4 H3A H H 0.000 -2.315 1.086 0.904
LC4 C4 C CH2 0.000 -3.638 -0.359 0.001
LC4 H4 H H 0.000 -3.668 -0.996 0.888
LC4 H4A H H 0.000 -3.668 -0.982 -0.895
LC4 C5 C CH2 0.000 -4.842 0.585 0.008
LC4 H5 H H 0.000 -4.809 1.222 -0.879
LC4 H5A H H 0.000 -4.810 1.209 0.904
LC4 C6 C CH2 0.000 -6.133 -0.236 0.001
LC4 H6 H H 0.000 -6.164 -0.872 0.888
LC4 H6A H H 0.000 -6.162 -0.860 -0.894
LC4 C7 C CH2 0.000 -7.338 0.707 0.006
LC4 H7 H H 0.000 -7.305 1.343 -0.881
LC4 H7A H H 0.000 -7.306 1.332 0.902
LC4 C18 C CH2 0.000 -8.629 -0.114 0.001
LC4 H18 H H 0.000 -8.659 -0.749 0.888
LC4 H18A H H 0.000 -8.659 -0.738 -0.894
LC4 C19 C CH2 0.000 -9.833 0.830 0.006
LC4 H19 H H 0.000 -9.800 1.466 -0.881
LC4 H19A H H 0.000 -9.801 1.455 0.901
LC4 C8 C CH2 0.000 -11.124 0.010 0.001
LC4 H8 H H 0.000 -11.155 -0.626 0.888
LC4 H8A H H 0.000 -11.154 -0.615 -0.894
LC4 C9 C CH2 0.000 -12.328 0.954 0.006
LC4 H9 H H 0.000 -12.296 1.589 -0.881
LC4 H9A H H 0.000 -12.297 1.578 0.901
LC4 C10 C CH2 0.000 -13.620 0.133 0.001
LC4 H10 H H 0.000 -13.650 -0.503 0.888
LC4 H10A H H 0.000 -13.649 -0.492 -0.895
LC4 C11 C CH2 0.000 -14.824 1.076 0.006
LC4 H11 H H 0.000 -14.791 1.711 -0.881
LC4 H11A H H 0.000 -14.792 1.700 0.901
LC4 N12 N NR5 0.000 -16.061 0.290 0.000
LC4 C16 C CR15 0.000 -16.739 -0.128 -1.090
LC4 H16 H H 0.000 -16.461 0.065 -2.119
LC4 N15 N NRD5 0.000 -17.786 -0.803 -0.698
LC4 C14 C CR15 0.000 -17.817 -0.831 0.643
LC4 H14 H H 0.000 -18.571 -1.315 1.252
LC4 C13 C CR15 0.000 -16.746 -0.153 1.099
LC4 H13 H H 0.000 -16.479 0.010 2.136
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
LC4 O17 n/a C2 START
LC4 C2 O17 C3 .
LC4 O1 C2 . .
LC4 C3 C2 C4 .
LC4 H3 C3 . .
LC4 H3A C3 . .
LC4 C4 C3 C5 .
LC4 H4 C4 . .
LC4 H4A C4 . .
LC4 C5 C4 C6 .
LC4 H5 C5 . .
LC4 H5A C5 . .
LC4 C6 C5 C7 .
LC4 H6 C6 . .
LC4 H6A C6 . .
LC4 C7 C6 C18 .
LC4 H7 C7 . .
LC4 H7A C7 . .
LC4 C18 C7 C19 .
LC4 H18 C18 . .
LC4 H18A C18 . .
LC4 C19 C18 C8 .
LC4 H19 C19 . .
LC4 H19A C19 . .
LC4 C8 C19 C9 .
LC4 H8 C8 . .
LC4 H8A C8 . .
LC4 C9 C8 C10 .
LC4 H9 C9 . .
LC4 H9A C9 . .
LC4 C10 C9 C11 .
LC4 H10 C10 . .
LC4 H10A C10 . .
LC4 C11 C10 N12 .
LC4 H11 C11 . .
LC4 H11A C11 . .
LC4 N12 C11 C16 .
LC4 C16 N12 N15 .
LC4 H16 C16 . .
LC4 N15 C16 C14 .
LC4 C14 N15 C13 .
LC4 H14 C14 . .
LC4 C13 C14 H13 .
LC4 H13 C13 . END
LC4 N12 C13 . 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
LC4 O1 C2 deloc 1.250 0.020
LC4 C3 C2 single 1.510 0.020
LC4 C2 O17 deloc 1.250 0.020
LC4 C4 C3 single 1.524 0.020
LC4 H3 C3 single 1.092 0.020
LC4 H3A C3 single 1.092 0.020
LC4 C5 C4 single 1.524 0.020
LC4 H4 C4 single 1.092 0.020
LC4 H4A C4 single 1.092 0.020
LC4 C6 C5 single 1.524 0.020
LC4 H5 C5 single 1.092 0.020
LC4 H5A C5 single 1.092 0.020
LC4 C7 C6 single 1.524 0.020
LC4 H6 C6 single 1.092 0.020
LC4 H6A C6 single 1.092 0.020
LC4 C18 C7 single 1.524 0.020
LC4 H7 C7 single 1.092 0.020
LC4 H7A C7 single 1.092 0.020
LC4 C19 C18 single 1.524 0.020
LC4 H18 C18 single 1.092 0.020
LC4 H18A C18 single 1.092 0.020
LC4 C8 C19 single 1.524 0.020
LC4 H19 C19 single 1.092 0.020
LC4 H19A C19 single 1.092 0.020
LC4 C9 C8 single 1.524 0.020
LC4 H8 C8 single 1.092 0.020
LC4 H8A C8 single 1.092 0.020
LC4 C10 C9 single 1.524 0.020
LC4 H9 C9 single 1.092 0.020
LC4 H9A C9 single 1.092 0.020
LC4 C11 C10 single 1.524 0.020
LC4 H10 C10 single 1.092 0.020
LC4 H10A C10 single 1.092 0.020
LC4 N12 C11 single 1.462 0.020
LC4 H11 C11 single 1.092 0.020
LC4 H11A C11 single 1.092 0.020
LC4 N12 C13 single 1.337 0.020
LC4 C16 N12 single 1.337 0.020
LC4 C13 C14 double 1.380 0.020
LC4 H13 C13 single 1.083 0.020
LC4 C14 N15 single 1.350 0.020
LC4 H14 C14 single 1.083 0.020
LC4 N15 C16 double 1.350 0.020
LC4 H16 C16 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
LC4 O17 C2 O1 123.000 3.000
LC4 O17 C2 C3 118.500 3.000
LC4 O1 C2 C3 118.500 3.000
LC4 C2 C3 H3 109.470 3.000
LC4 C2 C3 H3A 109.470 3.000
LC4 C2 C3 C4 109.470 3.000
LC4 H3 C3 H3A 107.900 3.000
LC4 H3 C3 C4 109.470 3.000
LC4 H3A C3 C4 109.470 3.000
LC4 C3 C4 H4 109.470 3.000
LC4 C3 C4 H4A 109.470 3.000
LC4 C3 C4 C5 111.000 3.000
LC4 H4 C4 H4A 107.900 3.000
LC4 H4 C4 C5 109.470 3.000
LC4 H4A C4 C5 109.470 3.000
LC4 C4 C5 H5 109.470 3.000
LC4 C4 C5 H5A 109.470 3.000
LC4 C4 C5 C6 111.000 3.000
LC4 H5 C5 H5A 107.900 3.000
LC4 H5 C5 C6 109.470 3.000
LC4 H5A C5 C6 109.470 3.000
LC4 C5 C6 H6 109.470 3.000
LC4 C5 C6 H6A 109.470 3.000
LC4 C5 C6 C7 111.000 3.000
LC4 H6 C6 H6A 107.900 3.000
LC4 H6 C6 C7 109.470 3.000
LC4 H6A C6 C7 109.470 3.000
LC4 C6 C7 H7 109.470 3.000
LC4 C6 C7 H7A 109.470 3.000
LC4 C6 C7 C18 111.000 3.000
LC4 H7 C7 H7A 107.900 3.000
LC4 H7 C7 C18 109.470 3.000
LC4 H7A C7 C18 109.470 3.000
LC4 C7 C18 H18 109.470 3.000
LC4 C7 C18 H18A 109.470 3.000
LC4 C7 C18 C19 111.000 3.000
LC4 H18 C18 H18A 107.900 3.000
LC4 H18 C18 C19 109.470 3.000
LC4 H18A C18 C19 109.470 3.000
LC4 C18 C19 H19 109.470 3.000
LC4 C18 C19 H19A 109.470 3.000
LC4 C18 C19 C8 111.000 3.000
LC4 H19 C19 H19A 107.900 3.000
LC4 H19 C19 C8 109.470 3.000
LC4 H19A C19 C8 109.470 3.000
LC4 C19 C8 H8 109.470 3.000
LC4 C19 C8 H8A 109.470 3.000
LC4 C19 C8 C9 111.000 3.000
LC4 H8 C8 H8A 107.900 3.000
LC4 H8 C8 C9 109.470 3.000
LC4 H8A C8 C9 109.470 3.000
LC4 C8 C9 H9 109.470 3.000
LC4 C8 C9 H9A 109.470 3.000
LC4 C8 C9 C10 111.000 3.000
LC4 H9 C9 H9A 107.900 3.000
LC4 H9 C9 C10 109.470 3.000
LC4 H9A C9 C10 109.470 3.000
LC4 C9 C10 H10 109.470 3.000
LC4 C9 C10 H10A 109.470 3.000
LC4 C9 C10 C11 111.000 3.000
LC4 H10 C10 H10A 107.900 3.000
LC4 H10 C10 C11 109.470 3.000
LC4 H10A C10 C11 109.470 3.000
LC4 C10 C11 H11 109.470 3.000
LC4 C10 C11 H11A 109.470 3.000
LC4 C10 C11 N12 109.500 3.000
LC4 H11 C11 H11A 107.900 3.000
LC4 H11 C11 N12 109.500 3.000
LC4 H11A C11 N12 109.500 3.000
LC4 C11 N12 C16 126.000 3.000
LC4 C11 N12 C13 126.000 3.000
LC4 C16 N12 C13 108.000 3.000
LC4 N12 C16 H16 126.000 3.000
LC4 N12 C16 N15 108.000 3.000
LC4 H16 C16 N15 126.000 3.000
LC4 C16 N15 C14 108.000 3.000
LC4 N15 C14 H14 126.000 3.000
LC4 N15 C14 C13 108.000 3.000
LC4 H14 C14 C13 126.000 3.000
LC4 C14 C13 H13 126.000 3.000
LC4 C14 C13 N12 108.000 3.000
LC4 H13 C13 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
LC4 var_1 O17 C2 C3 C4 179.721 20.000 3
LC4 var_2 C2 C3 C4 C5 -179.996 20.000 3
LC4 var_3 C3 C4 C5 C6 180.000 20.000 3
LC4 var_4 C4 C5 C6 C7 -179.961 20.000 3
LC4 var_5 C5 C6 C7 C18 -179.960 20.000 3
LC4 var_6 C6 C7 C18 C19 -180.000 20.000 3
LC4 var_7 C7 C18 C19 C8 180.000 20.000 3
LC4 var_8 C18 C19 C8 C9 180.000 20.000 3
LC4 var_9 C19 C8 C9 C10 180.000 20.000 3
LC4 var_10 C8 C9 C10 C11 180.000 20.000 3
LC4 var_11 C9 C10 C11 N12 179.991 20.000 3
LC4 var_12 C10 C11 N12 C16 -90.296 20.000 1
LC4 CONST_1 C11 N12 C13 C14 180.000 0.000 0
LC4 CONST_2 C11 N12 C16 N15 180.000 0.000 0
LC4 CONST_3 N12 C16 N15 C14 0.000 0.000 0
LC4 CONST_4 C16 N15 C14 C13 0.000 0.000 0
LC4 CONST_5 N15 C14 C13 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
LC4 plan-1 C2 0.020
LC4 plan-1 O1 0.020
LC4 plan-1 O17 0.020
LC4 plan-1 C3 0.020
LC4 plan-2 N12 0.020
LC4 plan-2 C11 0.020
LC4 plan-2 C13 0.020
LC4 plan-2 C16 0.020
LC4 plan-2 C14 0.020
LC4 plan-2 N15 0.020
LC4 plan-2 H13 0.020
LC4 plan-2 H14 0.020
LC4 plan-2 H16 0.020
# ------------------------------------------------------
|
