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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
PAK PAK '9-CYANO PAULLONE ' non-polymer 32 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PAK
#
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
PAK N2 N NS 0.000 0.000 0.000 0.000
PAK C15 C CSP 0.000 -1.022 -0.098 -0.486
PAK C14 C CR6 0.000 -2.310 -0.222 -1.098
PAK C16 C CR16 0.000 -3.451 0.112 -0.362
PAK H5 H H 0.000 -3.386 0.462 0.661
PAK C3 C CR56 0.000 -4.678 -0.029 -1.012
PAK C13 C CR16 0.000 -2.398 -0.674 -2.419
PAK H4 H H 0.000 -1.486 -0.920 -2.949
PAK C12 C CR16 0.000 -3.598 -0.816 -3.066
PAK H3 H H 0.000 -3.648 -1.169 -4.088
PAK C4 C CR56 0.000 -4.753 -0.489 -2.355
PAK N1 N NR15 0.000 -6.071 -0.518 -2.704
PAK H2 H H 0.000 -6.439 -0.827 -3.627
PAK C5 C CR5 0.000 -6.843 -0.077 -1.647
PAK C2 C CR5 0.000 -6.041 0.210 -0.592
PAK C1 C CH2 0.000 -6.529 0.686 0.753
PAK H6 H H 0.000 -7.046 1.642 0.653
PAK H7 H H 0.000 -5.690 0.798 1.443
PAK C C C 0.000 -7.485 -0.351 1.287
PAK O O O 0.000 -7.221 -0.916 2.327
PAK C6 C CR6 0.000 -8.313 0.088 -1.664
PAK C11 C CR16 0.000 -8.912 0.506 -2.858
PAK H11 H H 0.000 -8.303 0.668 -3.738
PAK C10 C CR16 0.000 -10.273 0.711 -2.918
PAK H10 H H 0.000 -10.732 1.030 -3.846
PAK C9 C CR16 0.000 -11.052 0.509 -1.792
PAK H9 H H 0.000 -12.120 0.684 -1.836
PAK C8 C CR16 0.000 -10.475 0.087 -0.616
PAK H8 H H 0.000 -11.094 -0.064 0.260
PAK C7 C CR6 0.000 -9.100 -0.149 -0.538
PAK N N NH1 0.000 -8.607 -0.668 0.645
PAK H1 H H 0.000 -9.174 -1.382 1.081
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
PAK N2 n/a C15 START
PAK C15 N2 C14 .
PAK C14 C15 C13 .
PAK C16 C14 C3 .
PAK H5 C16 . .
PAK C3 C16 . .
PAK C13 C14 C12 .
PAK H4 C13 . .
PAK C12 C13 C4 .
PAK H3 C12 . .
PAK C4 C12 N1 .
PAK N1 C4 C5 .
PAK H2 N1 . .
PAK C5 N1 C6 .
PAK C2 C5 C1 .
PAK C1 C2 C .
PAK H6 C1 . .
PAK H7 C1 . .
PAK C C1 O .
PAK O C . .
PAK C6 C5 C11 .
PAK C11 C6 C10 .
PAK H11 C11 . .
PAK C10 C11 C9 .
PAK H10 C10 . .
PAK C9 C10 C8 .
PAK H9 C9 . .
PAK C8 C9 C7 .
PAK H8 C8 . .
PAK C7 C8 N .
PAK N C7 H1 .
PAK H1 N . END
PAK N C . ADD
PAK C2 C3 . ADD
PAK C3 C4 . ADD
PAK C6 C7 . 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
PAK N C single 1.330 0.020
PAK N C7 single 1.350 0.020
PAK H1 N single 1.010 0.020
PAK O C double 1.220 0.020
PAK C C1 single 1.510 0.020
PAK C1 C2 single 1.510 0.020
PAK H6 C1 single 1.092 0.020
PAK H7 C1 single 1.092 0.020
PAK C2 C3 single 1.490 0.020
PAK C2 C5 double 1.490 0.020
PAK C3 C4 double 1.490 0.020
PAK C3 C16 single 1.390 0.020
PAK N1 C4 single 1.340 0.020
PAK C4 C12 single 1.390 0.020
PAK C5 N1 single 1.340 0.020
PAK H2 N1 single 1.040 0.020
PAK C6 C5 single 1.490 0.020
PAK C6 C7 double 1.487 0.020
PAK C11 C6 single 1.390 0.020
PAK C7 C8 single 1.390 0.020
PAK C8 C9 double 1.390 0.020
PAK H8 C8 single 1.083 0.020
PAK C9 C10 single 1.390 0.020
PAK H9 C9 single 1.083 0.020
PAK C10 C11 double 1.390 0.020
PAK H10 C10 single 1.083 0.020
PAK H11 C11 single 1.083 0.020
PAK C12 C13 double 1.390 0.020
PAK H3 C12 single 1.083 0.020
PAK C13 C14 single 1.390 0.020
PAK H4 C13 single 1.083 0.020
PAK C14 C15 single 1.285 0.020
PAK C16 C14 double 1.390 0.020
PAK C15 N2 triple 1.158 0.020
PAK H5 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
PAK N2 C15 C14 180.000 3.000
PAK C15 C14 C16 120.000 3.000
PAK C15 C14 C13 120.000 3.000
PAK C16 C14 C13 120.000 3.000
PAK C14 C16 H5 120.000 3.000
PAK C14 C16 C3 120.000 3.000
PAK H5 C16 C3 120.000 3.000
PAK C16 C3 C2 126.000 3.000
PAK C16 C3 C4 120.000 3.000
PAK C2 C3 C4 108.000 3.000
PAK C14 C13 H4 120.000 3.000
PAK C14 C13 C12 120.000 3.000
PAK H4 C13 C12 120.000 3.000
PAK C13 C12 H3 120.000 3.000
PAK C13 C12 C4 120.000 3.000
PAK H3 C12 C4 120.000 3.000
PAK C12 C4 N1 132.000 3.000
PAK C12 C4 C3 120.000 3.000
PAK N1 C4 C3 108.000 3.000
PAK C4 N1 H2 126.000 3.000
PAK C4 N1 C5 108.000 3.000
PAK H2 N1 C5 126.000 3.000
PAK N1 C5 C2 108.000 3.000
PAK N1 C5 C6 108.000 3.000
PAK C2 C5 C6 126.000 3.000
PAK C5 C2 C1 126.000 3.000
PAK C5 C2 C3 108.000 3.000
PAK C1 C2 C3 126.000 3.000
PAK C2 C1 H6 109.470 3.000
PAK C2 C1 H7 109.470 3.000
PAK C2 C1 C 109.500 3.000
PAK H6 C1 H7 107.900 3.000
PAK H6 C1 C 109.470 3.000
PAK H7 C1 C 109.470 3.000
PAK C1 C O 120.500 3.000
PAK C1 C N 116.500 3.000
PAK O C N 123.000 3.000
PAK C5 C6 C11 120.000 3.000
PAK C5 C6 C7 120.000 3.000
PAK C11 C6 C7 120.000 3.000
PAK C6 C11 H11 120.000 3.000
PAK C6 C11 C10 120.000 3.000
PAK H11 C11 C10 120.000 3.000
PAK C11 C10 H10 120.000 3.000
PAK C11 C10 C9 120.000 3.000
PAK H10 C10 C9 120.000 3.000
PAK C10 C9 H9 120.000 3.000
PAK C10 C9 C8 120.000 3.000
PAK H9 C9 C8 120.000 3.000
PAK C9 C8 H8 120.000 3.000
PAK C9 C8 C7 120.000 3.000
PAK H8 C8 C7 120.000 3.000
PAK C8 C7 N 120.000 3.000
PAK C8 C7 C6 120.000 3.000
PAK N C7 C6 120.000 3.000
PAK C7 N H1 120.000 3.000
PAK C7 N C 120.000 3.000
PAK H1 N C 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
PAK var_1 N2 C15 C14 C13 -167.873 20.000 1
PAK CONST_1 C15 C14 C16 C3 180.000 0.000 0
PAK CONST_2 C14 C16 C3 C2 180.000 0.000 0
PAK CONST_3 C16 C3 C4 C12 0.000 0.000 0
PAK CONST_4 C15 C14 C13 C12 180.000 0.000 0
PAK CONST_5 C14 C13 C12 C4 0.000 0.000 0
PAK CONST_6 C13 C12 C4 N1 180.000 0.000 0
PAK CONST_7 C12 C4 N1 C5 180.000 0.000 0
PAK CONST_8 C4 N1 C5 C6 180.000 0.000 0
PAK CONST_9 N1 C5 C2 C1 180.000 0.000 0
PAK CONST_10 C5 C2 C3 C16 180.000 0.000 0
PAK var_2 C5 C2 C1 C 57.729 20.000 2
PAK var_3 C2 C1 C O 118.741 20.000 3
PAK var_4 N1 C5 C6 C11 -34.631 20.000 1
PAK CONST_11 C5 C6 C7 C8 180.000 0.000 0
PAK CONST_12 C5 C6 C11 C10 180.000 0.000 0
PAK CONST_13 C6 C11 C10 C9 0.000 0.000 0
PAK CONST_14 C11 C10 C9 C8 0.000 0.000 0
PAK CONST_15 C10 C9 C8 C7 0.000 0.000 0
PAK CONST_16 C9 C8 C7 N 180.000 0.000 0
PAK var_5 C8 C7 N C -139.660 20.000 1
PAK CONST_17 C7 N C C1 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
PAK plan-1 N 0.020
PAK plan-1 C 0.020
PAK plan-1 C7 0.020
PAK plan-1 H1 0.020
PAK plan-2 C 0.020
PAK plan-2 N 0.020
PAK plan-2 O 0.020
PAK plan-2 C1 0.020
PAK plan-2 H1 0.020
PAK plan-3 C2 0.020
PAK plan-3 C1 0.020
PAK plan-3 C3 0.020
PAK plan-3 C5 0.020
PAK plan-3 N1 0.020
PAK plan-3 C4 0.020
PAK plan-3 C16 0.020
PAK plan-3 C12 0.020
PAK plan-3 C13 0.020
PAK plan-3 C14 0.020
PAK plan-3 H2 0.020
PAK plan-3 C6 0.020
PAK plan-3 H3 0.020
PAK plan-3 H4 0.020
PAK plan-3 C15 0.020
PAK plan-3 H5 0.020
PAK plan-4 C6 0.020
PAK plan-4 C5 0.020
PAK plan-4 C7 0.020
PAK plan-4 C11 0.020
PAK plan-4 C8 0.020
PAK plan-4 C9 0.020
PAK plan-4 C10 0.020
PAK plan-4 N 0.020
PAK plan-4 H8 0.020
PAK plan-4 H9 0.020
PAK plan-4 H10 0.020
PAK plan-4 H11 0.020
PAK plan-4 H1 0.020
# ------------------------------------------------------
|
