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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
IPL IPL 'INDOLE-3-PROPANOL PHOSPHATE ' non-polymer 29 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IPL
#
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
IPL O3P O OP -0.666 0.000 0.000 0.000
IPL P P P 0.000 -0.510 -0.658 -1.263
IPL O1P O OP -0.666 -0.413 0.318 -2.416
IPL O2P O OP -0.666 0.327 -1.881 -1.568
IPL O4P O O2 0.000 -2.046 -1.096 -1.059
IPL "C1'" C CH2 0.000 -2.781 0.096 -0.777
IPL "H1'1" H H 0.000 -2.683 0.790 -1.614
IPL "H1'2" H H 0.000 -2.386 0.561 0.129
IPL "C2'" C CH2 0.000 -4.257 -0.252 -0.570
IPL "H2'1" H H 0.000 -4.353 -0.948 0.266
IPL "H2'2" H H 0.000 -4.651 -0.718 -1.476
IPL "C3'" C CH2 0.000 -5.044 1.023 -0.268
IPL "H3'1" H H 0.000 -4.946 1.718 -1.105
IPL "H3'2" H H 0.000 -4.648 1.488 0.638
IPL C3 C CR5 0.000 -6.497 0.681 -0.064
IPL C2 C CR15 0.000 -7.086 0.361 1.099
IPL H2 H H 0.000 -6.584 0.306 2.056
IPL C9 C CR56 0.000 -7.535 0.641 -1.095
IPL C4 C CR16 0.000 -7.543 0.865 -2.473
IPL H4 H H 0.000 -6.628 1.140 -2.984
IPL C8 C CR56 0.000 -8.723 0.273 -0.439
IPL N1 N NR15 0.000 -8.417 0.114 0.894
IPL HN1 H H 0.000 -9.096 -0.154 1.635
IPL C7 C CR16 0.000 -9.898 0.148 -1.172
IPL H7 H H 0.000 -10.820 -0.130 -0.678
IPL C6 C CR16 0.000 -9.884 0.379 -2.530
IPL H6 H H 0.000 -10.800 0.282 -3.100
IPL C5 C CR16 0.000 -8.708 0.736 -3.176
IPL H5 H H 0.000 -8.714 0.913 -4.244
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
IPL O3P n/a P START
IPL P O3P O4P .
IPL O1P P . .
IPL O2P P . .
IPL O4P P "C1'" .
IPL "C1'" O4P "C2'" .
IPL "H1'1" "C1'" . .
IPL "H1'2" "C1'" . .
IPL "C2'" "C1'" "C3'" .
IPL "H2'1" "C2'" . .
IPL "H2'2" "C2'" . .
IPL "C3'" "C2'" C3 .
IPL "H3'1" "C3'" . .
IPL "H3'2" "C3'" . .
IPL C3 "C3'" C9 .
IPL C2 C3 H2 .
IPL H2 C2 . .
IPL C9 C3 C8 .
IPL C4 C9 H4 .
IPL H4 C4 . .
IPL C8 C9 C7 .
IPL N1 C8 HN1 .
IPL HN1 N1 . .
IPL C7 C8 C6 .
IPL H7 C7 . .
IPL C6 C7 C5 .
IPL H6 C6 . .
IPL C5 C6 H5 .
IPL H5 C5 . END
IPL N1 C2 . ADD
IPL C4 C5 . 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
IPL N1 C2 single 1.350 0.020
IPL N1 C8 single 1.340 0.020
IPL HN1 N1 single 1.040 0.020
IPL C2 C3 double 1.387 0.020
IPL H2 C2 single 1.083 0.020
IPL C9 C3 single 1.490 0.020
IPL C3 "C3'" single 1.510 0.020
IPL C4 C5 double 1.390 0.020
IPL C4 C9 single 1.390 0.020
IPL H4 C4 single 1.083 0.020
IPL C5 C6 single 1.390 0.020
IPL H5 C5 single 1.083 0.020
IPL C6 C7 double 1.390 0.020
IPL H6 C6 single 1.083 0.020
IPL C7 C8 single 1.390 0.020
IPL H7 C7 single 1.083 0.020
IPL C8 C9 double 1.490 0.020
IPL "C2'" "C1'" single 1.524 0.020
IPL "C1'" O4P single 1.426 0.020
IPL "H1'1" "C1'" single 1.092 0.020
IPL "H1'2" "C1'" single 1.092 0.020
IPL "C3'" "C2'" single 1.524 0.020
IPL "H2'1" "C2'" single 1.092 0.020
IPL "H2'2" "C2'" single 1.092 0.020
IPL "H3'1" "C3'" single 1.092 0.020
IPL "H3'2" "C3'" single 1.092 0.020
IPL O1P P deloc 1.510 0.020
IPL O2P P deloc 1.510 0.020
IPL P O3P deloc 1.510 0.020
IPL O4P P single 1.610 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
IPL O3P P O1P 119.900 3.000
IPL O3P P O2P 119.900 3.000
IPL O3P P O4P 108.200 3.000
IPL O1P P O2P 119.900 3.000
IPL O1P P O4P 108.200 3.000
IPL O2P P O4P 108.200 3.000
IPL P O4P "C1'" 120.500 3.000
IPL O4P "C1'" "H1'1" 109.470 3.000
IPL O4P "C1'" "H1'2" 109.470 3.000
IPL O4P "C1'" "C2'" 109.470 3.000
IPL "H1'1" "C1'" "H1'2" 107.900 3.000
IPL "H1'1" "C1'" "C2'" 109.470 3.000
IPL "H1'2" "C1'" "C2'" 109.470 3.000
IPL "C1'" "C2'" "H2'1" 109.470 3.000
IPL "C1'" "C2'" "H2'2" 109.470 3.000
IPL "C1'" "C2'" "C3'" 111.000 3.000
IPL "H2'1" "C2'" "H2'2" 107.900 3.000
IPL "H2'1" "C2'" "C3'" 109.470 3.000
IPL "H2'2" "C2'" "C3'" 109.470 3.000
IPL "C2'" "C3'" "H3'1" 109.470 3.000
IPL "C2'" "C3'" "H3'2" 109.470 3.000
IPL "C2'" "C3'" C3 109.470 3.000
IPL "H3'1" "C3'" "H3'2" 107.900 3.000
IPL "H3'1" "C3'" C3 109.470 3.000
IPL "H3'2" "C3'" C3 109.470 3.000
IPL "C3'" C3 C2 126.000 3.000
IPL "C3'" C3 C9 126.000 3.000
IPL C2 C3 C9 108.000 3.000
IPL C3 C2 H2 126.000 3.000
IPL C3 C2 N1 108.000 3.000
IPL H2 C2 N1 126.000 3.000
IPL C3 C9 C4 126.000 3.000
IPL C3 C9 C8 108.000 3.000
IPL C4 C9 C8 120.000 3.000
IPL C9 C4 H4 120.000 3.000
IPL C9 C4 C5 120.000 3.000
IPL H4 C4 C5 120.000 3.000
IPL C9 C8 N1 108.000 3.000
IPL C9 C8 C7 120.000 3.000
IPL N1 C8 C7 132.000 3.000
IPL C8 N1 HN1 126.000 3.000
IPL C8 N1 C2 108.000 3.000
IPL HN1 N1 C2 126.000 3.000
IPL C8 C7 H7 120.000 3.000
IPL C8 C7 C6 120.000 3.000
IPL H7 C7 C6 120.000 3.000
IPL C7 C6 H6 120.000 3.000
IPL C7 C6 C5 120.000 3.000
IPL H6 C6 C5 120.000 3.000
IPL C6 C5 H5 120.000 3.000
IPL C6 C5 C4 120.000 3.000
IPL H5 C5 C4 120.000 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
IPL var_1 O3P P O4P "C1'" 60.042 20.000 1
IPL var_2 P O4P "C1'" "C2'" -179.995 20.000 1
IPL var_3 O4P "C1'" "C2'" "C3'" 179.976 20.000 3
IPL var_4 "C1'" "C2'" "C3'" C3 -179.996 20.000 3
IPL var_5 "C2'" "C3'" C3 C9 -90.341 20.000 2
IPL CONST_1 "C3'" C3 C2 N1 180.000 0.000 0
IPL CONST_2 "C3'" C3 C9 C8 180.000 0.000 0
IPL CONST_3 C3 C9 C4 C5 180.000 0.000 0
IPL CONST_4 C9 C4 C5 C6 0.000 0.000 0
IPL CONST_5 C3 C9 C8 C7 180.000 0.000 0
IPL CONST_6 C9 C8 N1 C2 0.000 0.000 0
IPL CONST_7 C8 N1 C2 C3 0.000 0.000 0
IPL CONST_8 C9 C8 C7 C6 0.000 0.000 0
IPL CONST_9 C8 C7 C6 C5 0.000 0.000 0
IPL CONST_10 C7 C6 C5 C4 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
IPL plan-1 N1 0.020
IPL plan-1 C2 0.020
IPL plan-1 C8 0.020
IPL plan-1 HN1 0.020
IPL plan-1 C3 0.020
IPL plan-1 H2 0.020
IPL plan-1 C9 0.020
IPL plan-1 "C3'" 0.020
IPL plan-1 C4 0.020
IPL plan-1 C5 0.020
IPL plan-1 H4 0.020
IPL plan-1 C6 0.020
IPL plan-1 C7 0.020
IPL plan-1 H5 0.020
IPL plan-1 H6 0.020
IPL plan-1 H7 0.020
# ------------------------------------------------------
|
