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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
L12 L12 '3-(2-PYRIDIN-4-YLETHYL)-1H-INDOLE ' non-polymer 31 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_L12
#
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
L12 H28 H H 0.000 0.002 -0.002 0.003
L12 C28 C CR16 0.000 -0.870 -0.033 -0.639
L12 C20 C CR16 0.000 -2.110 0.193 -0.109
L12 H20 H H 0.000 -2.219 0.399 0.948
L12 C26 C CR16 0.000 -0.720 -0.302 -1.993
L12 H26 H H 0.000 0.268 -0.478 -2.398
L12 C24 C CR16 0.000 -1.817 -0.349 -2.825
L12 H24 H H 0.000 -1.690 -0.561 -3.880
L12 C22 C CR56 0.000 -3.087 -0.122 -2.306
L12 N11 N NR15 0.000 -4.347 -0.099 -2.862
L12 HA H H 0.000 -4.561 -0.266 -3.866
L12 C11 C CR15 0.000 -5.276 0.177 -1.896
L12 H11 H H 0.000 -6.343 0.254 -2.064
L12 C21 C CR56 0.000 -3.233 0.157 -0.936
L12 C4 C CR5 0.000 -4.669 0.339 -0.710
L12 C5 C CH2 0.000 -5.336 0.656 0.603
L12 H5C1 H H 0.000 -6.239 1.241 0.419
L12 H5C2 H H 0.000 -4.652 1.232 1.229
L12 C6 C CH2 0.000 -5.706 -0.647 1.314
L12 H6C1 H H 0.000 -4.802 -1.231 1.496
L12 H6C2 H H 0.000 -6.390 -1.222 0.686
L12 C7 C CR6 0.000 -6.374 -0.330 2.627
L12 C15 C CR16 0.000 -5.629 -0.193 3.787
L12 H15 H H 0.000 -4.553 -0.316 3.766
L12 C13 C CR16 0.000 -6.276 0.102 4.972
L12 H13 H H 0.000 -5.700 0.219 5.881
L12 N12 N NRD6 0.000 -7.586 0.242 5.008
L12 C10 C CR16 0.000 -8.328 0.112 3.927
L12 H10 H H 0.000 -9.402 0.232 3.996
L12 C8 C CR16 0.000 -7.750 -0.175 2.704
L12 H8 H H 0.000 -8.364 -0.278 1.818
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
L12 H28 n/a C28 START
L12 C28 H28 C26 .
L12 C20 C28 H20 .
L12 H20 C20 . .
L12 C26 C28 C24 .
L12 H26 C26 . .
L12 C24 C26 C22 .
L12 H24 C24 . .
L12 C22 C24 C21 .
L12 N11 C22 C11 .
L12 HA N11 . .
L12 C11 N11 H11 .
L12 H11 C11 . .
L12 C21 C22 C4 .
L12 C4 C21 C5 .
L12 C5 C4 C6 .
L12 H5C1 C5 . .
L12 H5C2 C5 . .
L12 C6 C5 C7 .
L12 H6C1 C6 . .
L12 H6C2 C6 . .
L12 C7 C6 C15 .
L12 C15 C7 C13 .
L12 H15 C15 . .
L12 C13 C15 N12 .
L12 H13 C13 . .
L12 N12 C13 C10 .
L12 C10 N12 C8 .
L12 H10 C10 . .
L12 C8 C10 H8 .
L12 H8 C8 . END
L12 C4 C11 . ADD
L12 C7 C8 . ADD
L12 C20 C21 . 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
L12 C5 C4 single 1.510 0.020
L12 C4 C11 double 1.387 0.020
L12 C4 C21 single 1.490 0.020
L12 C6 C5 single 1.524 0.020
L12 H5C1 C5 single 1.092 0.020
L12 H5C2 C5 single 1.092 0.020
L12 C7 C6 single 1.511 0.020
L12 H6C1 C6 single 1.092 0.020
L12 H6C2 C6 single 1.092 0.020
L12 C7 C8 double 1.390 0.020
L12 C15 C7 single 1.390 0.020
L12 C8 C10 single 1.390 0.020
L12 H8 C8 single 1.083 0.020
L12 C10 N12 double 1.337 0.020
L12 H10 C10 single 1.083 0.020
L12 N12 C13 single 1.337 0.020
L12 C13 C15 double 1.390 0.020
L12 H13 C13 single 1.083 0.020
L12 H15 C15 single 1.083 0.020
L12 C11 N11 single 1.350 0.020
L12 H11 C11 single 1.083 0.020
L12 C20 C21 double 1.390 0.020
L12 C20 C28 single 1.390 0.020
L12 H20 C20 single 1.083 0.020
L12 C21 C22 single 1.490 0.020
L12 C22 C24 double 1.390 0.020
L12 N11 C22 single 1.340 0.020
L12 C24 C26 single 1.390 0.020
L12 H24 C24 single 1.083 0.020
L12 C26 C28 double 1.390 0.020
L12 H26 C26 single 1.083 0.020
L12 HA N11 single 1.040 0.020
L12 C28 H28 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
L12 H28 C28 C20 120.000 3.000
L12 H28 C28 C26 120.000 3.000
L12 C20 C28 C26 120.000 3.000
L12 C28 C20 H20 120.000 3.000
L12 C28 C20 C21 120.000 3.000
L12 H20 C20 C21 120.000 3.000
L12 C28 C26 H26 120.000 3.000
L12 C28 C26 C24 120.000 3.000
L12 H26 C26 C24 120.000 3.000
L12 C26 C24 H24 120.000 3.000
L12 C26 C24 C22 120.000 3.000
L12 H24 C24 C22 120.000 3.000
L12 C24 C22 N11 132.000 3.000
L12 C24 C22 C21 120.000 3.000
L12 N11 C22 C21 108.000 3.000
L12 C22 N11 HA 126.000 3.000
L12 C22 N11 C11 108.000 3.000
L12 HA N11 C11 126.000 3.000
L12 N11 C11 H11 126.000 3.000
L12 N11 C11 C4 108.000 3.000
L12 H11 C11 C4 126.000 3.000
L12 C22 C21 C4 108.000 3.000
L12 C22 C21 C20 120.000 3.000
L12 C4 C21 C20 126.000 3.000
L12 C21 C4 C5 126.000 3.000
L12 C21 C4 C11 108.000 3.000
L12 C5 C4 C11 126.000 3.000
L12 C4 C5 H5C1 109.470 3.000
L12 C4 C5 H5C2 109.470 3.000
L12 C4 C5 C6 109.470 3.000
L12 H5C1 C5 H5C2 107.900 3.000
L12 H5C1 C5 C6 109.470 3.000
L12 H5C2 C5 C6 109.470 3.000
L12 C5 C6 H6C1 109.470 3.000
L12 C5 C6 H6C2 109.470 3.000
L12 C5 C6 C7 109.470 3.000
L12 H6C1 C6 H6C2 107.900 3.000
L12 H6C1 C6 C7 109.470 3.000
L12 H6C2 C6 C7 109.470 3.000
L12 C6 C7 C15 120.000 3.000
L12 C6 C7 C8 120.000 3.000
L12 C15 C7 C8 120.000 3.000
L12 C7 C15 H15 120.000 3.000
L12 C7 C15 C13 120.000 3.000
L12 H15 C15 C13 120.000 3.000
L12 C15 C13 H13 120.000 3.000
L12 C15 C13 N12 120.000 3.000
L12 H13 C13 N12 120.000 3.000
L12 C13 N12 C10 120.000 3.000
L12 N12 C10 H10 120.000 3.000
L12 N12 C10 C8 120.000 3.000
L12 H10 C10 C8 120.000 3.000
L12 C10 C8 H8 120.000 3.000
L12 C10 C8 C7 120.000 3.000
L12 H8 C8 C7 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
L12 CONST_1 H28 C28 C20 C21 180.000 0.000 0
L12 CONST_2 C28 C20 C21 C22 0.000 0.000 0
L12 CONST_3 H28 C28 C26 C24 180.000 0.000 0
L12 CONST_4 C28 C26 C24 C22 0.000 0.000 0
L12 CONST_5 C26 C24 C22 C21 0.000 0.000 0
L12 CONST_6 C24 C22 N11 C11 180.000 0.000 0
L12 CONST_7 C22 N11 C11 C4 0.000 0.000 0
L12 CONST_8 C24 C22 C21 C4 180.000 0.000 0
L12 CONST_9 C22 C21 C4 C5 180.000 0.000 0
L12 CONST_10 C21 C4 C11 N11 0.000 0.000 0
L12 var_1 C21 C4 C5 C6 -90.348 20.000 2
L12 var_2 C4 C5 C6 C7 -179.991 20.000 3
L12 var_3 C5 C6 C7 C15 -90.298 20.000 2
L12 CONST_11 C6 C7 C8 C10 180.000 0.000 0
L12 CONST_12 C6 C7 C15 C13 180.000 0.000 0
L12 CONST_13 C7 C15 C13 N12 0.000 0.000 0
L12 CONST_14 C15 C13 N12 C10 0.000 0.000 0
L12 CONST_15 C13 N12 C10 C8 0.000 0.000 0
L12 CONST_16 N12 C10 C8 C7 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
L12 plan-1 C4 0.020
L12 plan-1 C5 0.020
L12 plan-1 C11 0.020
L12 plan-1 C21 0.020
L12 plan-1 N11 0.020
L12 plan-1 H11 0.020
L12 plan-1 C20 0.020
L12 plan-1 C22 0.020
L12 plan-1 C24 0.020
L12 plan-1 C26 0.020
L12 plan-1 H24 0.020
L12 plan-1 C28 0.020
L12 plan-1 H26 0.020
L12 plan-1 HA 0.020
L12 plan-1 H28 0.020
L12 plan-1 H20 0.020
L12 plan-2 C7 0.020
L12 plan-2 C6 0.020
L12 plan-2 C8 0.020
L12 plan-2 C15 0.020
L12 plan-2 C10 0.020
L12 plan-2 N12 0.020
L12 plan-2 C13 0.020
L12 plan-2 H8 0.020
L12 plan-2 H10 0.020
L12 plan-2 H13 0.020
L12 plan-2 H15 0.020
# ------------------------------------------------------
|
