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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
220 220 'UNDECA-3,7-DIENE-1,3,7,11-TETRACARBA' non-polymer 39 19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_220
#
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
220 O4 O O 0.000 0.000 0.000 0.000
220 C15 C C1 0.000 -1.168 -0.016 0.368
220 H15 H H 0.000 -1.858 0.676 -0.086
220 C6 C C 0.000 -1.682 -0.947 1.414
220 C5 C C1 0.000 -2.991 -0.827 1.698
220 H5 H H 0.000 -3.537 -0.080 1.146
220 C4 C CH2 0.000 -3.775 -1.625 2.705
220 H41 H H 0.000 -3.108 -2.354 3.171
220 H42 H H 0.000 -4.580 -2.150 2.186
220 C3 C CH2 0.000 -4.371 -0.711 3.784
220 H31 H H 0.000 -5.016 0.017 3.288
220 H32 H H 0.000 -3.546 -0.191 4.276
220 C2 C CH2 0.000 -5.178 -1.485 4.822
220 H21 H H 0.000 -4.501 -2.207 5.283
220 H22 H H 0.000 -5.966 -2.017 4.285
220 C1 C C1 0.000 -5.796 -0.617 5.894
220 H1 H H 0.000 -6.328 -1.110 6.690
220 O1 O O 0.000 -5.737 0.608 5.925
220 C7 C CH2 0.000 -0.710 -1.939 1.999
220 H71 H H 0.000 0.043 -2.146 1.235
220 H72 H H 0.000 -1.268 -2.852 2.216
220 C8 C CH2 0.000 -0.020 -1.443 3.276
220 H81 H H 0.000 -0.798 -1.213 4.008
220 H82 H H 0.000 0.525 -0.530 3.029
220 C9 C C1 0.000 0.931 -2.456 3.854
220 H9 H H 0.000 1.694 -2.830 3.193
220 C10 C C 0.000 0.929 -2.944 5.106
220 C14 C C1 0.000 1.993 -3.945 5.402
220 H14 H H 0.000 2.682 -4.208 4.617
220 O3 O O 0.000 2.122 -4.484 6.495
220 C11 C CH2 0.000 -0.055 -2.627 6.202
220 H111 H H 0.000 -0.413 -1.608 6.040
220 H112 H H 0.000 0.481 -2.676 7.152
220 C12 C CH2 0.000 -1.243 -3.586 6.236
220 H121 H H 0.000 -0.862 -4.601 6.370
220 H122 H H 0.000 -1.767 -3.519 5.281
220 C13 C C1 0.000 -2.193 -3.251 7.357
220 H13 H H 0.000 -3.073 -3.859 7.481
220 O2 O O 0.000 -2.014 -2.321 8.137
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
220 O4 n/a C15 START
220 C15 O4 C6 .
220 H15 C15 . .
220 C6 C15 C7 .
220 C5 C6 C4 .
220 H5 C5 . .
220 C4 C5 C3 .
220 H41 C4 . .
220 H42 C4 . .
220 C3 C4 C2 .
220 H31 C3 . .
220 H32 C3 . .
220 C2 C3 C1 .
220 H21 C2 . .
220 H22 C2 . .
220 C1 C2 O1 .
220 H1 C1 . .
220 O1 C1 . .
220 C7 C6 C8 .
220 H71 C7 . .
220 H72 C7 . .
220 C8 C7 C9 .
220 H81 C8 . .
220 H82 C8 . .
220 C9 C8 C10 .
220 H9 C9 . .
220 C10 C9 C11 .
220 C14 C10 O3 .
220 H14 C14 . .
220 O3 C14 . .
220 C11 C10 C12 .
220 H111 C11 . .
220 H112 C11 . .
220 C12 C11 C13 .
220 H121 C12 . .
220 H122 C12 . .
220 C13 C12 O2 .
220 H13 C13 . .
220 O2 C13 . END
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
220 O1 C1 double 1.220 0.020
220 C1 C2 single 1.510 0.020
220 H1 C1 single 1.077 0.020
220 C2 C3 single 1.524 0.020
220 H21 C2 single 1.092 0.020
220 H22 C2 single 1.092 0.020
220 C3 C4 single 1.524 0.020
220 H31 C3 single 1.092 0.020
220 H32 C3 single 1.092 0.020
220 C4 C5 single 1.510 0.020
220 H41 C4 single 1.092 0.020
220 H42 C4 single 1.092 0.020
220 C5 C6 double 1.340 0.020
220 H5 C5 single 1.077 0.020
220 C7 C6 single 1.510 0.020
220 C6 C15 single 1.475 0.020
220 C8 C7 single 1.524 0.020
220 H71 C7 single 1.092 0.020
220 H72 C7 single 1.092 0.020
220 C9 C8 single 1.510 0.020
220 H81 C8 single 1.092 0.020
220 H82 C8 single 1.092 0.020
220 C10 C9 double 1.340 0.020
220 H9 C9 single 1.077 0.020
220 C11 C10 single 1.510 0.020
220 C14 C10 single 1.475 0.020
220 C12 C11 single 1.524 0.020
220 H111 C11 single 1.092 0.020
220 H112 C11 single 1.092 0.020
220 C13 C12 single 1.510 0.020
220 H121 C12 single 1.092 0.020
220 H122 C12 single 1.092 0.020
220 O2 C13 double 1.220 0.020
220 H13 C13 single 1.077 0.020
220 O3 C14 double 1.220 0.020
220 H14 C14 single 1.077 0.020
220 C15 O4 double 1.220 0.020
220 H15 C15 single 1.077 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
220 O4 C15 H15 123.000 3.000
220 O4 C15 C6 120.000 3.000
220 H15 C15 C6 120.000 3.000
220 C15 C6 C5 120.000 3.000
220 C15 C6 C7 120.000 3.000
220 C5 C6 C7 120.000 3.000
220 C6 C5 H5 120.000 3.000
220 C6 C5 C4 120.500 3.000
220 H5 C5 C4 120.000 3.000
220 C5 C4 H41 109.470 3.000
220 C5 C4 H42 109.470 3.000
220 C5 C4 C3 109.470 3.000
220 H41 C4 H42 107.900 3.000
220 H41 C4 C3 109.470 3.000
220 H42 C4 C3 109.470 3.000
220 C4 C3 H31 109.470 3.000
220 C4 C3 H32 109.470 3.000
220 C4 C3 C2 111.000 3.000
220 H31 C3 H32 107.900 3.000
220 H31 C3 C2 109.470 3.000
220 H32 C3 C2 109.470 3.000
220 C3 C2 H21 109.470 3.000
220 C3 C2 H22 109.470 3.000
220 C3 C2 C1 109.470 3.000
220 H21 C2 H22 107.900 3.000
220 H21 C2 C1 109.470 3.000
220 H22 C2 C1 109.470 3.000
220 C2 C1 H1 120.000 3.000
220 C2 C1 O1 120.500 3.000
220 H1 C1 O1 123.000 3.000
220 C6 C7 H71 109.470 3.000
220 C6 C7 H72 109.470 3.000
220 C6 C7 C8 109.470 3.000
220 H71 C7 H72 107.900 3.000
220 H71 C7 C8 109.470 3.000
220 H72 C7 C8 109.470 3.000
220 C7 C8 H81 109.470 3.000
220 C7 C8 H82 109.470 3.000
220 C7 C8 C9 109.470 3.000
220 H81 C8 H82 107.900 3.000
220 H81 C8 C9 109.470 3.000
220 H82 C8 C9 109.470 3.000
220 C8 C9 H9 120.000 3.000
220 C8 C9 C10 120.500 3.000
220 H9 C9 C10 120.000 3.000
220 C9 C10 C14 120.000 3.000
220 C9 C10 C11 120.000 3.000
220 C14 C10 C11 120.000 3.000
220 C10 C14 H14 120.000 3.000
220 C10 C14 O3 120.000 3.000
220 H14 C14 O3 123.000 3.000
220 C10 C11 H111 109.470 3.000
220 C10 C11 H112 109.470 3.000
220 C10 C11 C12 109.470 3.000
220 H111 C11 H112 107.900 3.000
220 H111 C11 C12 109.470 3.000
220 H112 C11 C12 109.470 3.000
220 C11 C12 H121 109.470 3.000
220 C11 C12 H122 109.470 3.000
220 C11 C12 C13 109.470 3.000
220 H121 C12 H122 107.900 3.000
220 H121 C12 C13 109.470 3.000
220 H122 C12 C13 109.470 3.000
220 C12 C13 H13 120.000 3.000
220 C12 C13 O2 120.500 3.000
220 H13 C13 O2 123.000 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
220 var_1 O4 C15 C6 C7 -2.142 20.000 1
220 CONST_1 C15 C6 C5 C4 -179.824 0.000 0
220 var_2 C6 C5 C4 C3 119.280 20.000 1
220 var_3 C5 C4 C3 C2 179.808 20.000 3
220 var_4 C4 C3 C2 C1 -179.306 20.000 3
220 var_5 C3 C2 C1 O1 3.673 20.000 1
220 var_6 C15 C6 C7 C8 93.017 20.000 3
220 var_7 C6 C7 C8 C9 179.199 20.000 3
220 var_8 C7 C8 C9 C10 -125.321 20.000 1
220 CONST_2 C8 C9 C10 C11 2.480 0.000 0
220 var_9 C9 C10 C14 O3 -179.803 20.000 1
220 var_10 C9 C10 C11 C12 91.043 20.000 3
220 var_11 C10 C11 C12 C13 179.086 20.000 3
220 var_12 C11 C12 C13 O2 -0.140 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
220 plan-1 C1 0.020
220 plan-1 O1 0.020
220 plan-1 C2 0.020
220 plan-1 H1 0.020
220 plan-2 C5 0.020
220 plan-2 C4 0.020
220 plan-2 C6 0.020
220 plan-2 H5 0.020
220 plan-2 C7 0.020
220 plan-2 C15 0.020
220 plan-2 H15 0.020
220 plan-3 C9 0.020
220 plan-3 C8 0.020
220 plan-3 C10 0.020
220 plan-3 H9 0.020
220 plan-3 C11 0.020
220 plan-3 C14 0.020
220 plan-3 H14 0.020
220 plan-4 C13 0.020
220 plan-4 C12 0.020
220 plan-4 O2 0.020
220 plan-4 H13 0.020
220 plan-5 C14 0.020
220 plan-5 C10 0.020
220 plan-5 O3 0.020
220 plan-5 H14 0.020
220 plan-6 C15 0.020
220 plan-6 C6 0.020
220 plan-6 O4 0.020
220 plan-6 H15 0.020
# ------------------------------------------------------
|
