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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
CP9 CP9 '3-[4-(2-METHYL-IMIDAZO[4,5-C]PYRIDIN' non-polymer 43 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CP9
#
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
CP9 O27 O O 0.000 0.000 0.000 0.000
CP9 C2 C CR5 0.000 -0.256 0.181 1.176
CP9 N3 N NR5 0.000 -1.171 1.003 1.723
CP9 C4 C CR56 0.000 -1.319 1.082 3.097
CP9 C9 C CR16 0.000 -2.222 1.878 3.821
CP9 H9 H H 0.000 -2.903 2.531 3.289
CP9 C8 C CR16 0.000 -2.253 1.840 5.194
CP9 H8 H H 0.000 -2.956 2.469 5.727
CP9 C7 C CR16 0.000 -1.403 1.015 5.910
CP9 H7 H H 0.000 -1.440 0.994 6.992
CP9 C6 C CR16 0.000 -0.505 0.216 5.224
CP9 H6 H H 0.000 0.169 -0.435 5.766
CP9 C5 C CR56 0.000 -0.474 0.254 3.850
CP9 S1 S S2 0.000 0.487 -0.578 2.611
CP9 C10 C CH2 0.000 -2.014 1.830 0.856
CP9 H101 H H 0.000 -1.468 2.071 -0.059
CP9 H102 H H 0.000 -2.276 2.753 1.376
CP9 C11 C CR6 0.000 -3.270 1.073 0.507
CP9 C16 C CR16 0.000 -3.301 0.268 -0.615
CP9 H16 H H 0.000 -2.424 0.184 -1.245
CP9 C15 C CR16 0.000 -4.449 -0.430 -0.935
CP9 H15 H H 0.000 -4.471 -1.065 -1.811
CP9 C14 C CR6 0.000 -5.575 -0.316 -0.132
CP9 C13 C CR16 0.000 -5.540 0.494 0.996
CP9 H13 H H 0.000 -6.416 0.582 1.627
CP9 C12 C CR16 0.000 -4.388 1.185 1.312
CP9 H12 H H 0.000 -4.360 1.816 2.192
CP9 N17 N NR5 0.000 -6.743 -1.019 -0.456
CP9 C21 C CR56 0.000 -7.475 -0.897 -1.614
CP9 C22 C CR16 0.000 -7.371 -0.134 -2.771
CP9 H22 H H 0.000 -6.552 0.563 -2.900
CP9 C23 C CR16 0.000 -8.329 -0.281 -3.752
CP9 H23 H H 0.000 -8.256 0.309 -4.658
CP9 N24 N NRD6 0.000 -9.334 -1.127 -3.608
CP9 C25 C CR16 0.000 -9.480 -1.872 -2.533
CP9 H25 H H 0.000 -10.319 -2.552 -2.457
CP9 C20 C CR56 0.000 -8.558 -1.789 -1.490
CP9 N19 N NRD5 0.000 -8.426 -2.401 -0.287
CP9 C18 C CR5 0.000 -7.364 -1.955 0.318
CP9 C26 C CH3 0.000 -6.893 -2.401 1.678
CP9 H263 H H 0.000 -6.383 -1.604 2.154
CP9 H262 H H 0.000 -7.727 -2.687 2.265
CP9 H261 H H 0.000 -6.237 -3.226 1.572
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
CP9 O27 n/a C2 START
CP9 C2 O27 N3 .
CP9 N3 C2 C10 .
CP9 C4 N3 C9 .
CP9 C9 C4 C8 .
CP9 H9 C9 . .
CP9 C8 C9 C7 .
CP9 H8 C8 . .
CP9 C7 C8 C6 .
CP9 H7 C7 . .
CP9 C6 C7 C5 .
CP9 H6 C6 . .
CP9 C5 C6 S1 .
CP9 S1 C5 . .
CP9 C10 N3 C11 .
CP9 H101 C10 . .
CP9 H102 C10 . .
CP9 C11 C10 C16 .
CP9 C16 C11 C15 .
CP9 H16 C16 . .
CP9 C15 C16 C14 .
CP9 H15 C15 . .
CP9 C14 C15 N17 .
CP9 C13 C14 C12 .
CP9 H13 C13 . .
CP9 C12 C13 H12 .
CP9 H12 C12 . .
CP9 N17 C14 C21 .
CP9 C21 N17 C22 .
CP9 C22 C21 C23 .
CP9 H22 C22 . .
CP9 C23 C22 N24 .
CP9 H23 C23 . .
CP9 N24 C23 C25 .
CP9 C25 N24 C20 .
CP9 H25 C25 . .
CP9 C20 C25 N19 .
CP9 N19 C20 C18 .
CP9 C18 N19 C26 .
CP9 C26 C18 H261 .
CP9 H263 C26 . .
CP9 H262 C26 . .
CP9 H261 C26 . END
CP9 S1 C2 . ADD
CP9 C4 C5 . ADD
CP9 C11 C12 . ADD
CP9 N17 C18 . ADD
CP9 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
CP9 S1 C2 single 1.745 0.020
CP9 S1 C5 single 1.695 0.020
CP9 N3 C2 single 1.337 0.020
CP9 C2 O27 double 1.285 0.020
CP9 C4 N3 single 1.337 0.020
CP9 C10 N3 single 1.462 0.020
CP9 C4 C5 double 1.490 0.020
CP9 C9 C4 single 1.390 0.020
CP9 C5 C6 single 1.390 0.020
CP9 C6 C7 double 1.390 0.020
CP9 H6 C6 single 1.083 0.020
CP9 C7 C8 single 1.390 0.020
CP9 H7 C7 single 1.083 0.020
CP9 C8 C9 double 1.390 0.020
CP9 H8 C8 single 1.083 0.020
CP9 H9 C9 single 1.083 0.020
CP9 C11 C10 single 1.511 0.020
CP9 H101 C10 single 1.092 0.020
CP9 H102 C10 single 1.092 0.020
CP9 C11 C12 double 1.390 0.020
CP9 C16 C11 single 1.390 0.020
CP9 C12 C13 single 1.390 0.020
CP9 H12 C12 single 1.083 0.020
CP9 C13 C14 double 1.390 0.020
CP9 H13 C13 single 1.083 0.020
CP9 C14 C15 single 1.390 0.020
CP9 N17 C14 single 1.337 0.020
CP9 C15 C16 double 1.390 0.020
CP9 H15 C15 single 1.083 0.020
CP9 H16 C16 single 1.083 0.020
CP9 N17 C18 single 1.337 0.020
CP9 C21 N17 single 1.337 0.020
CP9 C18 N19 double 1.350 0.020
CP9 C26 C18 single 1.506 0.020
CP9 N19 C20 single 1.350 0.020
CP9 C20 C21 double 1.490 0.020
CP9 C20 C25 single 1.390 0.020
CP9 C22 C21 single 1.390 0.020
CP9 C23 C22 double 1.390 0.020
CP9 H22 C22 single 1.083 0.020
CP9 N24 C23 single 1.337 0.020
CP9 H23 C23 single 1.083 0.020
CP9 C25 N24 double 1.337 0.020
CP9 H25 C25 single 1.083 0.020
CP9 H261 C26 single 1.059 0.020
CP9 H262 C26 single 1.059 0.020
CP9 H263 C26 single 1.059 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
CP9 O27 C2 N3 108.000 3.000
CP9 O27 C2 S1 108.000 3.000
CP9 N3 C2 S1 108.000 3.000
CP9 C2 N3 C4 108.000 3.000
CP9 C2 N3 C10 126.000 3.000
CP9 C4 N3 C10 126.000 3.000
CP9 N3 C4 C9 132.000 3.000
CP9 N3 C4 C5 108.000 3.000
CP9 C9 C4 C5 120.000 3.000
CP9 C4 C9 H9 120.000 3.000
CP9 C4 C9 C8 120.000 3.000
CP9 H9 C9 C8 120.000 3.000
CP9 C9 C8 H8 120.000 3.000
CP9 C9 C8 C7 120.000 3.000
CP9 H8 C8 C7 120.000 3.000
CP9 C8 C7 H7 120.000 3.000
CP9 C8 C7 C6 120.000 3.000
CP9 H7 C7 C6 120.000 3.000
CP9 C7 C6 H6 120.000 3.000
CP9 C7 C6 C5 120.000 3.000
CP9 H6 C6 C5 120.000 3.000
CP9 C6 C5 S1 120.000 3.000
CP9 C6 C5 C4 120.000 3.000
CP9 S1 C5 C4 120.000 3.000
CP9 C5 S1 C2 97.840 3.000
CP9 N3 C10 H101 109.500 3.000
CP9 N3 C10 H102 109.500 3.000
CP9 N3 C10 C11 109.500 3.000
CP9 H101 C10 H102 107.900 3.000
CP9 H101 C10 C11 109.470 3.000
CP9 H102 C10 C11 109.470 3.000
CP9 C10 C11 C16 120.000 3.000
CP9 C10 C11 C12 120.000 3.000
CP9 C16 C11 C12 120.000 3.000
CP9 C11 C16 H16 120.000 3.000
CP9 C11 C16 C15 120.000 3.000
CP9 H16 C16 C15 120.000 3.000
CP9 C16 C15 H15 120.000 3.000
CP9 C16 C15 C14 120.000 3.000
CP9 H15 C15 C14 120.000 3.000
CP9 C15 C14 C13 120.000 3.000
CP9 C15 C14 N17 132.000 3.000
CP9 C13 C14 N17 132.000 3.000
CP9 C14 C13 H13 120.000 3.000
CP9 C14 C13 C12 120.000 3.000
CP9 H13 C13 C12 120.000 3.000
CP9 C13 C12 H12 120.000 3.000
CP9 C13 C12 C11 120.000 3.000
CP9 H12 C12 C11 120.000 3.000
CP9 C14 N17 C21 108.000 3.000
CP9 C14 N17 C18 108.000 3.000
CP9 C21 N17 C18 108.000 3.000
CP9 N17 C21 C22 132.000 3.000
CP9 N17 C21 C20 108.000 3.000
CP9 C22 C21 C20 120.000 3.000
CP9 C21 C22 H22 120.000 3.000
CP9 C21 C22 C23 120.000 3.000
CP9 H22 C22 C23 120.000 3.000
CP9 C22 C23 H23 120.000 3.000
CP9 C22 C23 N24 120.000 3.000
CP9 H23 C23 N24 120.000 3.000
CP9 C23 N24 C25 120.000 3.000
CP9 N24 C25 H25 120.000 3.000
CP9 N24 C25 C20 120.000 3.000
CP9 H25 C25 C20 120.000 3.000
CP9 C25 C20 N19 132.000 3.000
CP9 C25 C20 C21 120.000 3.000
CP9 N19 C20 C21 108.000 3.000
CP9 C20 N19 C18 108.000 3.000
CP9 N19 C18 C26 126.000 3.000
CP9 N19 C18 N17 108.000 3.000
CP9 C26 C18 N17 126.000 3.000
CP9 C18 C26 H263 109.470 3.000
CP9 C18 C26 H262 109.470 3.000
CP9 C18 C26 H261 109.470 3.000
CP9 H263 C26 H262 109.470 3.000
CP9 H263 C26 H261 109.470 3.000
CP9 H262 C26 H261 109.470 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
CP9 CONST_1 O27 C2 N3 C10 0.000 0.000 0
CP9 CONST_2 C2 N3 C4 C9 180.000 0.000 0
CP9 CONST_3 N3 C4 C5 C6 180.000 0.000 0
CP9 CONST_4 N3 C4 C9 C8 180.000 0.000 0
CP9 CONST_5 C4 C9 C8 C7 0.000 0.000 0
CP9 CONST_6 C9 C8 C7 C6 0.000 0.000 0
CP9 CONST_7 C8 C7 C6 C5 0.000 0.000 0
CP9 CONST_8 C7 C6 C5 S1 180.000 0.000 0
CP9 CONST_9 C6 C5 S1 C2 180.000 0.000 0
CP9 CONST_10 C5 S1 C2 O27 180.000 0.000 0
CP9 var_1 C2 N3 C10 C11 90.092 20.000 1
CP9 var_2 N3 C10 C11 C16 -89.928 20.000 2
CP9 CONST_11 C10 C11 C12 C13 180.000 0.000 0
CP9 CONST_12 C10 C11 C16 C15 180.000 0.000 0
CP9 CONST_13 C11 C16 C15 C14 0.000 0.000 0
CP9 CONST_14 C16 C15 C14 N17 180.000 0.000 0
CP9 CONST_15 C15 C14 C13 C12 0.000 0.000 0
CP9 CONST_16 C14 C13 C12 C11 0.000 0.000 0
CP9 var_3 C15 C14 N17 C21 -60.164 20.000 1
CP9 CONST_17 C14 N17 C18 N19 180.000 0.000 0
CP9 CONST_18 C14 N17 C21 C22 0.000 0.000 0
CP9 CONST_19 N17 C21 C22 C23 180.000 0.000 0
CP9 CONST_20 C21 C22 C23 N24 0.000 0.000 0
CP9 CONST_21 C22 C23 N24 C25 0.000 0.000 0
CP9 CONST_22 C23 N24 C25 C20 0.000 0.000 0
CP9 CONST_23 N24 C25 C20 N19 180.000 0.000 0
CP9 CONST_24 C25 C20 C21 N17 180.000 0.000 0
CP9 CONST_25 C25 C20 N19 C18 180.000 0.000 0
CP9 CONST_26 C20 N19 C18 C26 180.000 0.000 0
CP9 var_4 N19 C18 C26 H261 90.014 20.000 1
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
CP9 plan-1 C2 0.020
CP9 plan-1 S1 0.020
CP9 plan-1 N3 0.020
CP9 plan-1 O27 0.020
CP9 plan-1 C4 0.020
CP9 plan-1 C10 0.020
CP9 plan-1 C5 0.020
CP9 plan-1 C9 0.020
CP9 plan-1 C6 0.020
CP9 plan-1 C7 0.020
CP9 plan-1 C8 0.020
CP9 plan-1 H6 0.020
CP9 plan-1 H7 0.020
CP9 plan-1 H8 0.020
CP9 plan-1 H9 0.020
CP9 plan-2 C11 0.020
CP9 plan-2 C10 0.020
CP9 plan-2 C12 0.020
CP9 plan-2 C16 0.020
CP9 plan-2 C13 0.020
CP9 plan-2 C14 0.020
CP9 plan-2 C15 0.020
CP9 plan-2 H12 0.020
CP9 plan-2 H13 0.020
CP9 plan-2 N17 0.020
CP9 plan-2 H15 0.020
CP9 plan-2 H16 0.020
CP9 plan-3 N17 0.020
CP9 plan-3 C14 0.020
CP9 plan-3 C18 0.020
CP9 plan-3 C21 0.020
CP9 plan-3 N19 0.020
CP9 plan-3 C26 0.020
CP9 plan-3 C20 0.020
CP9 plan-3 C25 0.020
CP9 plan-3 C22 0.020
CP9 plan-3 C23 0.020
CP9 plan-3 N24 0.020
CP9 plan-3 H22 0.020
CP9 plan-3 H23 0.020
CP9 plan-3 H25 0.020
# ------------------------------------------------------
|
