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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
P15 P15 '2,5,8,11,14,17-HEXAOXANONADECAN-19-O' non-polymer 48 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_P15
#
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
P15 OXT O OH1 0.000 0.000 0.000 0.000
P15 HOXT H H 0.000 0.661 -0.189 -0.680
P15 C1 C CH2 0.000 -0.796 -1.165 0.226
P15 H11 H H 0.000 -0.154 -1.985 0.555
P15 H12 H H 0.000 -1.297 -1.448 -0.702
P15 C2 C CH2 0.000 -1.840 -0.868 1.302
P15 H21 H H 0.000 -1.341 -0.501 2.201
P15 H22 H H 0.000 -2.388 -1.783 1.539
P15 O1 O O2 0.000 -2.750 0.123 0.822
P15 C3 C CH2 0.000 -3.697 0.356 1.867
P15 H31 H H 0.000 -3.174 0.707 2.759
P15 H32 H H 0.000 -4.221 -0.574 2.097
P15 C4 C CH2 0.000 -4.706 1.414 1.415
P15 H41 H H 0.000 -4.173 2.314 1.102
P15 H42 H H 0.000 -5.374 1.657 2.244
P15 O2 O O2 0.000 -5.470 0.906 0.320
P15 C5 C CH2 0.000 -6.389 1.934 -0.055
P15 H51 H H 0.000 -5.834 2.828 -0.348
P15 H52 H H 0.000 -7.035 2.171 0.793
P15 C6 C CH2 0.000 -7.242 1.453 -1.230
P15 H61 H H 0.000 -6.590 1.134 -2.046
P15 H62 H H 0.000 -7.881 2.269 -1.573
P15 O3 O O2 0.000 -8.054 0.355 -0.811
P15 C7 C CH2 0.000 -8.823 -0.048 -1.945
P15 H71 H H 0.000 -8.150 -0.347 -2.752
P15 H72 H H 0.000 -9.441 0.788 -2.280
P15 C8 C CH2 0.000 -9.720 -1.227 -1.563
P15 H81 H H 0.000 -9.107 -2.029 -1.146
P15 H82 H H 0.000 -10.240 -1.591 -2.451
P15 O4 O O2 0.000 -10.676 -0.801 -0.590
P15 C9 C CH2 0.000 -11.479 -1.941 -0.274
P15 H91 H H 0.000 -10.843 -2.734 0.126
P15 H92 H H 0.000 -11.976 -2.298 -1.179
P15 C10 C CH2 0.000 -12.529 -1.551 0.768
P15 H101 H H 0.000 -12.034 -1.115 1.637
P15 H102 H H 0.000 -13.084 -2.441 1.075
P15 O5 O O2 0.000 -13.431 -0.598 0.203
P15 C11 C CH2 0.000 -14.383 -0.277 1.219
P15 H111 H H 0.000 -13.864 0.144 2.083
P15 H112 H H 0.000 -14.913 -1.183 1.520
P15 C12 C CH2 0.000 -15.383 0.745 0.676
P15 H121 H H 0.000 -14.843 1.614 0.294
P15 H122 H H 0.000 -16.054 1.058 1.479
P15 O6 O O2 0.000 -16.143 0.153 -0.379
P15 C13 C CH3 0.000 -17.055 1.152 -0.841
P15 H133 H H 0.000 -17.644 0.757 -1.628
P15 H132 H H 0.000 -17.686 1.451 -0.045
P15 H131 H H 0.000 -16.512 1.990 -1.195
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
P15 OXT n/a C1 START
P15 HOXT OXT . .
P15 C1 OXT C2 .
P15 H11 C1 . .
P15 H12 C1 . .
P15 C2 C1 O1 .
P15 H21 C2 . .
P15 H22 C2 . .
P15 O1 C2 C3 .
P15 C3 O1 C4 .
P15 H31 C3 . .
P15 H32 C3 . .
P15 C4 C3 O2 .
P15 H41 C4 . .
P15 H42 C4 . .
P15 O2 C4 C5 .
P15 C5 O2 C6 .
P15 H51 C5 . .
P15 H52 C5 . .
P15 C6 C5 O3 .
P15 H61 C6 . .
P15 H62 C6 . .
P15 O3 C6 C7 .
P15 C7 O3 C8 .
P15 H71 C7 . .
P15 H72 C7 . .
P15 C8 C7 O4 .
P15 H81 C8 . .
P15 H82 C8 . .
P15 O4 C8 C9 .
P15 C9 O4 C10 .
P15 H91 C9 . .
P15 H92 C9 . .
P15 C10 C9 O5 .
P15 H101 C10 . .
P15 H102 C10 . .
P15 O5 C10 C11 .
P15 C11 O5 C12 .
P15 H111 C11 . .
P15 H112 C11 . .
P15 C12 C11 O6 .
P15 H121 C12 . .
P15 H122 C12 . .
P15 O6 C12 C13 .
P15 C13 O6 H131 .
P15 H133 C13 . .
P15 H132 C13 . .
P15 H131 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
P15 C13 O6 single 1.426 0.020
P15 H131 C13 single 1.059 0.020
P15 H132 C13 single 1.059 0.020
P15 H133 C13 single 1.059 0.020
P15 O6 C12 single 1.426 0.020
P15 C12 C11 single 1.524 0.020
P15 H121 C12 single 1.092 0.020
P15 H122 C12 single 1.092 0.020
P15 C11 O5 single 1.426 0.020
P15 H111 C11 single 1.092 0.020
P15 H112 C11 single 1.092 0.020
P15 O5 C10 single 1.426 0.020
P15 C10 C9 single 1.524 0.020
P15 H101 C10 single 1.092 0.020
P15 H102 C10 single 1.092 0.020
P15 C9 O4 single 1.426 0.020
P15 H91 C9 single 1.092 0.020
P15 H92 C9 single 1.092 0.020
P15 O4 C8 single 1.426 0.020
P15 C8 C7 single 1.524 0.020
P15 H81 C8 single 1.092 0.020
P15 H82 C8 single 1.092 0.020
P15 C7 O3 single 1.426 0.020
P15 H71 C7 single 1.092 0.020
P15 H72 C7 single 1.092 0.020
P15 O3 C6 single 1.426 0.020
P15 C6 C5 single 1.524 0.020
P15 H61 C6 single 1.092 0.020
P15 H62 C6 single 1.092 0.020
P15 C5 O2 single 1.426 0.020
P15 H51 C5 single 1.092 0.020
P15 H52 C5 single 1.092 0.020
P15 O2 C4 single 1.426 0.020
P15 C4 C3 single 1.524 0.020
P15 H41 C4 single 1.092 0.020
P15 H42 C4 single 1.092 0.020
P15 C3 O1 single 1.426 0.020
P15 H31 C3 single 1.092 0.020
P15 H32 C3 single 1.092 0.020
P15 O1 C2 single 1.426 0.020
P15 C2 C1 single 1.524 0.020
P15 H21 C2 single 1.092 0.020
P15 H22 C2 single 1.092 0.020
P15 C1 OXT single 1.432 0.020
P15 H11 C1 single 1.092 0.020
P15 H12 C1 single 1.092 0.020
P15 HOXT OXT single 0.967 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
P15 HOXT OXT C1 109.470 3.000
P15 OXT C1 H11 109.470 3.000
P15 OXT C1 H12 109.470 3.000
P15 OXT C1 C2 109.470 3.000
P15 H11 C1 H12 107.900 3.000
P15 H11 C1 C2 109.470 3.000
P15 H12 C1 C2 109.470 3.000
P15 C1 C2 H21 109.470 3.000
P15 C1 C2 H22 109.470 3.000
P15 C1 C2 O1 109.470 3.000
P15 H21 C2 H22 107.900 3.000
P15 H21 C2 O1 109.470 3.000
P15 H22 C2 O1 109.470 3.000
P15 C2 O1 C3 111.800 3.000
P15 O1 C3 H31 109.470 3.000
P15 O1 C3 H32 109.470 3.000
P15 O1 C3 C4 109.470 3.000
P15 H31 C3 H32 107.900 3.000
P15 H31 C3 C4 109.470 3.000
P15 H32 C3 C4 109.470 3.000
P15 C3 C4 H41 109.470 3.000
P15 C3 C4 H42 109.470 3.000
P15 C3 C4 O2 109.470 3.000
P15 H41 C4 H42 107.900 3.000
P15 H41 C4 O2 109.470 3.000
P15 H42 C4 O2 109.470 3.000
P15 C4 O2 C5 111.800 3.000
P15 O2 C5 H51 109.470 3.000
P15 O2 C5 H52 109.470 3.000
P15 O2 C5 C6 109.470 3.000
P15 H51 C5 H52 107.900 3.000
P15 H51 C5 C6 109.470 3.000
P15 H52 C5 C6 109.470 3.000
P15 C5 C6 H61 109.470 3.000
P15 C5 C6 H62 109.470 3.000
P15 C5 C6 O3 109.470 3.000
P15 H61 C6 H62 107.900 3.000
P15 H61 C6 O3 109.470 3.000
P15 H62 C6 O3 109.470 3.000
P15 C6 O3 C7 111.800 3.000
P15 O3 C7 H71 109.470 3.000
P15 O3 C7 H72 109.470 3.000
P15 O3 C7 C8 109.470 3.000
P15 H71 C7 H72 107.900 3.000
P15 H71 C7 C8 109.470 3.000
P15 H72 C7 C8 109.470 3.000
P15 C7 C8 H81 109.470 3.000
P15 C7 C8 H82 109.470 3.000
P15 C7 C8 O4 109.470 3.000
P15 H81 C8 H82 107.900 3.000
P15 H81 C8 O4 109.470 3.000
P15 H82 C8 O4 109.470 3.000
P15 C8 O4 C9 111.800 3.000
P15 O4 C9 H91 109.470 3.000
P15 O4 C9 H92 109.470 3.000
P15 O4 C9 C10 109.470 3.000
P15 H91 C9 H92 107.900 3.000
P15 H91 C9 C10 109.470 3.000
P15 H92 C9 C10 109.470 3.000
P15 C9 C10 H101 109.470 3.000
P15 C9 C10 H102 109.470 3.000
P15 C9 C10 O5 109.470 3.000
P15 H101 C10 H102 107.900 3.000
P15 H101 C10 O5 109.470 3.000
P15 H102 C10 O5 109.470 3.000
P15 C10 O5 C11 111.800 3.000
P15 O5 C11 H111 109.470 3.000
P15 O5 C11 H112 109.470 3.000
P15 O5 C11 C12 109.470 3.000
P15 H111 C11 H112 107.900 3.000
P15 H111 C11 C12 109.470 3.000
P15 H112 C11 C12 109.470 3.000
P15 C11 C12 H121 109.470 3.000
P15 C11 C12 H122 109.470 3.000
P15 C11 C12 O6 109.470 3.000
P15 H121 C12 H122 107.900 3.000
P15 H121 C12 O6 109.470 3.000
P15 H122 C12 O6 109.470 3.000
P15 C12 O6 C13 111.800 3.000
P15 O6 C13 H133 109.470 3.000
P15 O6 C13 H132 109.470 3.000
P15 O6 C13 H131 109.470 3.000
P15 H133 C13 H132 109.470 3.000
P15 H133 C13 H131 109.470 3.000
P15 H132 C13 H131 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
P15 var_1 HOXT OXT C1 C2 179.960 20.000 1
P15 var_2 OXT C1 C2 O1 65.042 20.000 3
P15 var_3 C1 C2 O1 C3 -179.997 20.000 1
P15 var_4 C2 O1 C3 C4 179.983 20.000 1
P15 var_5 O1 C3 C4 O2 65.007 20.000 3
P15 var_6 C3 C4 O2 C5 179.996 20.000 1
P15 var_7 C4 O2 C5 C6 179.975 20.000 1
P15 var_8 O2 C5 C6 O3 64.996 20.000 3
P15 var_9 C5 C6 O3 C7 -179.991 20.000 1
P15 var_10 C6 O3 C7 C8 -179.994 20.000 1
P15 var_11 O3 C7 C8 O4 64.986 20.000 3
P15 var_12 C7 C8 O4 C9 -179.951 20.000 1
P15 var_13 C8 O4 C9 C10 -179.977 20.000 1
P15 var_14 O4 C9 C10 O5 64.958 20.000 3
P15 var_15 C9 C10 O5 C11 179.978 20.000 1
P15 var_16 C10 O5 C11 C12 -179.977 20.000 1
P15 var_17 O5 C11 C12 O6 65.025 20.000 3
P15 var_18 C11 C12 O6 C13 179.973 20.000 1
P15 var_19 C12 O6 C13 H131 60.038 20.000 1
# ------------------------------------------------------
|
