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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
CCB CCB 'CYCLOBUTYL(CYCLOPENTYL)FORMAMIDE ' non-polymer 29 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CCB
#
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
CCB O3 O O 0.000 0.000 0.000 0.000
CCB C2 C C1 0.000 -1.134 0.092 0.421
CCB H2 H H 0.000 -1.309 0.175 1.480
CCB N1 N N 0.000 -2.173 0.090 -0.436
CCB C6 C CH1 0.000 -1.931 0.089 -1.881
CCB H6 H H 0.000 -0.869 0.190 -2.145
CCB C22 C CH2 0.000 -2.635 -1.058 -2.623
CCB H221 H H 0.000 -3.569 -1.457 -2.222
CCB H222 H H 0.000 -2.037 -1.876 -3.030
CCB C21 C CH2 0.000 -2.945 -0.043 -3.736
CCB H211 H H 0.000 -3.942 -0.028 -4.181
CCB H212 H H 0.000 -2.199 0.140 -4.512
CCB C20 C CH2 0.000 -2.845 1.049 -2.659
CCB H202 H H 0.000 -3.724 1.285 -2.056
CCB H201 H H 0.000 -2.301 1.970 -2.883
CCB C5 C CH1 0.000 -3.545 0.090 0.075
CCB H5 H H 0.000 -4.259 0.114 -0.760
CCB C10 C CH2 0.000 -3.785 -1.160 0.939
CCB H101 H H 0.000 -2.885 -1.778 0.987
CCB H102 H H 0.000 -4.611 -1.754 0.542
CCB C9 C CH2 0.000 -4.143 -0.659 2.353
CCB H91 H H 0.000 -3.269 -0.618 3.006
CCB H92 H H 0.000 -4.917 -1.271 2.821
CCB C8 C CH2 0.000 -4.684 0.773 2.122
CCB H81 H H 0.000 -4.587 1.408 3.005
CCB H82 H H 0.000 -5.722 0.781 1.781
CCB C7 C CH2 0.000 -3.765 1.309 0.996
CCB H72 H H 0.000 -2.804 1.654 1.382
CCB H71 H H 0.000 -4.239 2.113 0.429
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
CCB O3 n/a C2 START
CCB C2 O3 N1 .
CCB H2 C2 . .
CCB N1 C2 C5 .
CCB C6 N1 C22 .
CCB H6 C6 . .
CCB C22 C6 C21 .
CCB H221 C22 . .
CCB H222 C22 . .
CCB C21 C22 C20 .
CCB H211 C21 . .
CCB H212 C21 . .
CCB C20 C21 H201 .
CCB H202 C20 . .
CCB H201 C20 . .
CCB C5 N1 C10 .
CCB H5 C5 . .
CCB C10 C5 C9 .
CCB H101 C10 . .
CCB H102 C10 . .
CCB C9 C10 C8 .
CCB H91 C9 . .
CCB H92 C9 . .
CCB C8 C9 C7 .
CCB H81 C8 . .
CCB H82 C8 . .
CCB C7 C8 H71 .
CCB H72 C7 . .
CCB H71 C7 . END
CCB C5 C7 . ADD
CCB C6 C20 . 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
CCB N1 C2 single 1.260 0.020
CCB C5 N1 single 1.455 0.020
CCB C6 N1 single 1.455 0.020
CCB C2 O3 double 1.220 0.020
CCB H2 C2 single 1.077 0.020
CCB C5 C7 single 1.524 0.020
CCB C10 C5 single 1.524 0.020
CCB H5 C5 single 1.099 0.020
CCB C6 C20 single 1.524 0.020
CCB C22 C6 single 1.524 0.020
CCB H6 C6 single 1.099 0.020
CCB C7 C8 single 1.524 0.020
CCB H71 C7 single 1.092 0.020
CCB H72 C7 single 1.092 0.020
CCB C8 C9 single 1.524 0.020
CCB H81 C8 single 1.092 0.020
CCB H82 C8 single 1.092 0.020
CCB C9 C10 single 1.524 0.020
CCB H91 C9 single 1.092 0.020
CCB H92 C9 single 1.092 0.020
CCB H101 C10 single 1.092 0.020
CCB H102 C10 single 1.092 0.020
CCB C20 C21 single 1.524 0.020
CCB H201 C20 single 1.092 0.020
CCB H202 C20 single 1.092 0.020
CCB C21 C22 single 1.524 0.020
CCB H211 C21 single 1.092 0.020
CCB H212 C21 single 1.092 0.020
CCB H221 C22 single 1.092 0.020
CCB H222 C22 single 1.092 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
CCB O3 C2 H2 123.000 3.000
CCB O3 C2 N1 120.000 3.000
CCB H2 C2 N1 120.000 3.000
CCB C2 N1 C6 120.000 3.000
CCB C2 N1 C5 120.000 3.000
CCB C6 N1 C5 120.000 3.000
CCB N1 C6 H6 109.470 3.000
CCB N1 C6 C22 105.000 3.000
CCB N1 C6 C20 105.000 3.000
CCB H6 C6 C22 108.340 3.000
CCB H6 C6 C20 108.340 3.000
CCB C22 C6 C20 109.470 3.000
CCB C6 C22 H221 109.470 3.000
CCB C6 C22 H222 109.470 3.000
CCB C6 C22 C21 111.000 3.000
CCB H221 C22 H222 107.900 3.000
CCB H221 C22 C21 109.470 3.000
CCB H222 C22 C21 109.470 3.000
CCB C22 C21 H211 109.470 3.000
CCB C22 C21 H212 109.470 3.000
CCB C22 C21 C20 111.000 3.000
CCB H211 C21 H212 107.900 3.000
CCB H211 C21 C20 109.470 3.000
CCB H212 C21 C20 109.470 3.000
CCB C21 C20 H202 109.470 3.000
CCB C21 C20 H201 109.470 3.000
CCB C21 C20 C6 111.000 3.000
CCB H202 C20 H201 107.900 3.000
CCB H202 C20 C6 109.470 3.000
CCB H201 C20 C6 109.470 3.000
CCB N1 C5 H5 109.470 3.000
CCB N1 C5 C10 105.000 3.000
CCB N1 C5 C7 105.000 3.000
CCB H5 C5 C10 108.340 3.000
CCB H5 C5 C7 108.340 3.000
CCB C10 C5 C7 109.470 3.000
CCB C5 C10 H101 109.470 3.000
CCB C5 C10 H102 109.470 3.000
CCB C5 C10 C9 111.000 3.000
CCB H101 C10 H102 107.900 3.000
CCB H101 C10 C9 109.470 3.000
CCB H102 C10 C9 109.470 3.000
CCB C10 C9 H91 109.470 3.000
CCB C10 C9 H92 109.470 3.000
CCB C10 C9 C8 111.000 3.000
CCB H91 C9 H92 107.900 3.000
CCB H91 C9 C8 109.470 3.000
CCB H92 C9 C8 109.470 3.000
CCB C9 C8 H81 109.470 3.000
CCB C9 C8 H82 109.470 3.000
CCB C9 C8 C7 111.000 3.000
CCB H81 C8 H82 107.900 3.000
CCB H81 C8 C7 109.470 3.000
CCB H82 C8 C7 109.470 3.000
CCB C8 C7 H72 109.470 3.000
CCB C8 C7 H71 109.470 3.000
CCB C8 C7 C5 111.000 3.000
CCB H72 C7 H71 107.900 3.000
CCB H72 C7 C5 109.470 3.000
CCB H71 C7 C5 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
CCB var_1 O3 C2 N1 C5 174.963 20.000 1
CCB var_2 C2 N1 C6 C22 125.543 20.000 3
CCB var_3 N1 C6 C20 C21 -139.987 20.000 3
CCB var_4 N1 C6 C22 C21 139.950 20.000 3
CCB var_5 C6 C22 C21 C20 -25.416 20.000 3
CCB var_6 C22 C21 C20 C6 25.414 20.000 3
CCB var_7 C2 N1 C5 C10 -59.981 20.000 3
CCB var_8 N1 C5 C7 C8 -150.000 20.000 3
CCB var_9 N1 C5 C10 C9 120.000 20.000 3
CCB var_10 C5 C10 C9 C8 30.000 20.000 3
CCB var_11 C10 C9 C8 C7 -30.000 20.000 3
CCB var_12 C9 C8 C7 C5 30.000 20.000 3
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
CCB chir_01 C5 N1 C7 C10 positiv
CCB chir_02 C6 N1 C20 C22 positiv
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
CCB plan-1 N1 0.020
CCB plan-1 C2 0.020
CCB plan-1 C5 0.020
CCB plan-1 C6 0.020
CCB plan-1 H2 0.020
CCB plan-2 C2 0.020
CCB plan-2 N1 0.020
CCB plan-2 O3 0.020
CCB plan-2 H2 0.020
# ------------------------------------------------------
|
