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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
CNS CNS 'HEXADECYL OCTANOATE ' non-polymer 74 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CNS
#
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
CNS O1 O O -0.500 0.000 0.000 0.000
CNS C8 C C 0.000 -0.575 -0.012 -1.111
CNS C7 C CH2 0.000 0.239 -0.022 -2.378
CNS H71 H H 0.000 -0.001 0.864 -2.970
CNS H72 H H 0.000 0.002 -0.919 -2.955
CNS C6 C CH2 0.000 1.728 -0.017 -2.030
CNS H61 H H 0.000 1.966 -0.902 -1.437
CNS H62 H H 0.000 1.963 0.880 -1.454
CNS C5 C CH2 0.000 2.553 -0.028 -3.318
CNS H51 H H 0.000 2.314 0.858 -3.910
CNS H52 H H 0.000 2.316 -0.925 -3.893
CNS C4 C CH2 0.000 4.043 -0.022 -2.970
CNS H41 H H 0.000 4.280 -0.907 -2.376
CNS H42 H H 0.000 4.277 0.875 -2.393
CNS C3 C CH2 0.000 4.869 -0.033 -4.257
CNS H31 H H 0.000 4.630 0.852 -4.849
CNS H32 H H 0.000 4.632 -0.930 -4.832
CNS C2 C CH2 0.000 6.359 -0.028 -3.909
CNS H21 H H 0.000 6.596 -0.913 -3.315
CNS H22 H H 0.000 6.594 0.869 -3.332
CNS C1 C CH3 0.000 7.184 -0.039 -5.196
CNS H13 H H 0.000 6.957 -0.909 -5.758
CNS H12 H H 0.000 6.955 0.821 -5.774
CNS H11 H H 0.000 8.217 -0.035 -4.958
CNS O2 O O2 -0.500 -1.825 -0.014 -1.168
CNS C9 C CH2 0.000 -2.699 -0.004 0.049
CNS H91 H H 0.000 -2.462 0.893 0.625
CNS H92 H H 0.000 -2.459 -0.890 0.642
CNS C10 C CH2 0.000 -4.189 -0.010 -0.299
CNS H101 H H 0.000 -4.423 -0.907 -0.875
CNS H102 H H 0.000 -4.426 0.876 -0.892
CNS C11 C CH2 0.000 -5.015 0.001 0.989
CNS H111 H H 0.000 -4.778 0.898 1.565
CNS H112 H H 0.000 -4.775 -0.884 1.582
CNS C12 C CH2 0.000 -6.502 -0.004 0.640
CNS H121 H H 0.000 -6.737 -0.901 0.064
CNS H122 H H 0.000 -6.740 0.881 0.047
CNS C13 C CH2 0.000 -7.328 0.007 1.928
CNS H131 H H 0.000 -7.091 0.904 2.504
CNS H132 H H 0.000 -7.089 -0.878 2.521
CNS C14 C CH2 0.000 -8.818 0.001 1.580
CNS H141 H H 0.000 -9.052 -0.896 1.003
CNS H142 H H 0.000 -9.055 0.887 0.986
CNS C15 C CH2 0.000 -9.644 0.012 2.867
CNS H151 H H 0.000 -9.407 0.909 3.443
CNS H152 H H 0.000 -9.405 -0.873 3.460
CNS C16 C CH2 0.000 -11.133 0.007 2.519
CNS H161 H H 0.000 -11.367 -0.890 1.941
CNS H162 H H 0.000 -11.370 0.893 1.926
CNS C17 C CH2 0.000 -11.959 0.017 3.806
CNS H171 H H 0.000 -11.721 0.913 4.383
CNS H172 H H 0.000 -11.720 -0.869 4.398
CNS C18 C CH2 0.000 -13.449 0.012 3.458
CNS H181 H H 0.000 -13.684 -0.884 2.881
CNS H182 H H 0.000 -13.686 0.898 2.866
CNS C19 C CH2 0.000 -14.274 0.022 4.746
CNS H191 H H 0.000 -14.037 0.919 5.322
CNS H192 H H 0.000 -14.034 -0.863 5.338
CNS C20 C CH2 0.000 -15.763 0.017 4.398
CNS H201 H H 0.000 -15.998 -0.880 3.821
CNS H202 H H 0.000 -16.000 0.902 3.804
CNS C21 C CH2 0.000 -16.590 0.028 5.685
CNS H211 H H 0.000 -16.353 0.925 6.260
CNS H212 H H 0.000 -16.350 -0.857 6.277
CNS C22 C CH2 0.000 -18.079 0.022 5.337
CNS H221 H H 0.000 -18.314 -0.875 4.760
CNS H222 H H 0.000 -18.317 0.908 4.743
CNS C23 C CH2 0.000 -18.905 0.033 6.624
CNS H231 H H 0.000 -18.667 0.930 7.200
CNS H232 H H 0.000 -18.665 -0.852 7.216
CNS C24 C CH3 0.000 -20.394 0.028 6.276
CNS H243 H H 0.000 -20.629 0.887 5.701
CNS H242 H H 0.000 -20.627 -0.842 5.717
CNS H241 H H 0.000 -20.969 0.035 7.167
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
CNS O1 n/a C8 START
CNS C8 O1 O2 .
CNS C7 C8 C6 .
CNS H71 C7 . .
CNS H72 C7 . .
CNS C6 C7 C5 .
CNS H61 C6 . .
CNS H62 C6 . .
CNS C5 C6 C4 .
CNS H51 C5 . .
CNS H52 C5 . .
CNS C4 C5 C3 .
CNS H41 C4 . .
CNS H42 C4 . .
CNS C3 C4 C2 .
CNS H31 C3 . .
CNS H32 C3 . .
CNS C2 C3 C1 .
CNS H21 C2 . .
CNS H22 C2 . .
CNS C1 C2 H11 .
CNS H13 C1 . .
CNS H12 C1 . .
CNS H11 C1 . .
CNS O2 C8 C9 .
CNS C9 O2 C10 .
CNS H91 C9 . .
CNS H92 C9 . .
CNS C10 C9 C11 .
CNS H101 C10 . .
CNS H102 C10 . .
CNS C11 C10 C12 .
CNS H111 C11 . .
CNS H112 C11 . .
CNS C12 C11 C13 .
CNS H121 C12 . .
CNS H122 C12 . .
CNS C13 C12 C14 .
CNS H131 C13 . .
CNS H132 C13 . .
CNS C14 C13 C15 .
CNS H141 C14 . .
CNS H142 C14 . .
CNS C15 C14 C16 .
CNS H151 C15 . .
CNS H152 C15 . .
CNS C16 C15 C17 .
CNS H161 C16 . .
CNS H162 C16 . .
CNS C17 C16 C18 .
CNS H171 C17 . .
CNS H172 C17 . .
CNS C18 C17 C19 .
CNS H181 C18 . .
CNS H182 C18 . .
CNS C19 C18 C20 .
CNS H191 C19 . .
CNS H192 C19 . .
CNS C20 C19 C21 .
CNS H201 C20 . .
CNS H202 C20 . .
CNS C21 C20 C22 .
CNS H211 C21 . .
CNS H212 C21 . .
CNS C22 C21 C23 .
CNS H221 C22 . .
CNS H222 C22 . .
CNS C23 C22 C24 .
CNS H231 C23 . .
CNS H232 C23 . .
CNS C24 C23 H241 .
CNS H243 C24 . .
CNS H242 C24 . .
CNS H241 C24 . 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
CNS C24 C23 single 1.513 0.020
CNS H241 C24 single 1.059 0.020
CNS H242 C24 single 1.059 0.020
CNS H243 C24 single 1.059 0.020
CNS C23 C22 single 1.524 0.020
CNS H231 C23 single 1.092 0.020
CNS H232 C23 single 1.092 0.020
CNS C22 C21 single 1.524 0.020
CNS H221 C22 single 1.092 0.020
CNS H222 C22 single 1.092 0.020
CNS C21 C20 single 1.524 0.020
CNS H211 C21 single 1.092 0.020
CNS H212 C21 single 1.092 0.020
CNS C20 C19 single 1.524 0.020
CNS H201 C20 single 1.092 0.020
CNS H202 C20 single 1.092 0.020
CNS C19 C18 single 1.524 0.020
CNS H191 C19 single 1.092 0.020
CNS H192 C19 single 1.092 0.020
CNS C18 C17 single 1.524 0.020
CNS H181 C18 single 1.092 0.020
CNS H182 C18 single 1.092 0.020
CNS C17 C16 single 1.524 0.020
CNS H171 C17 single 1.092 0.020
CNS H172 C17 single 1.092 0.020
CNS C16 C15 single 1.524 0.020
CNS H161 C16 single 1.092 0.020
CNS H162 C16 single 1.092 0.020
CNS C15 C14 single 1.524 0.020
CNS H151 C15 single 1.092 0.020
CNS H152 C15 single 1.092 0.020
CNS C14 C13 single 1.524 0.020
CNS H141 C14 single 1.092 0.020
CNS H142 C14 single 1.092 0.020
CNS C13 C12 single 1.524 0.020
CNS H131 C13 single 1.092 0.020
CNS H132 C13 single 1.092 0.020
CNS C12 C11 single 1.524 0.020
CNS H121 C12 single 1.092 0.020
CNS H122 C12 single 1.092 0.020
CNS C11 C10 single 1.524 0.020
CNS H111 C11 single 1.092 0.020
CNS H112 C11 single 1.092 0.020
CNS C10 C9 single 1.524 0.020
CNS H101 C10 single 1.092 0.020
CNS H102 C10 single 1.092 0.020
CNS C9 O2 single 1.426 0.020
CNS H91 C9 single 1.092 0.020
CNS H92 C9 single 1.092 0.020
CNS O2 C8 deloc 1.454 0.020
CNS C7 C8 single 1.510 0.020
CNS C8 O1 deloc 1.220 0.020
CNS C6 C7 single 1.524 0.020
CNS H71 C7 single 1.092 0.020
CNS H72 C7 single 1.092 0.020
CNS C5 C6 single 1.524 0.020
CNS H61 C6 single 1.092 0.020
CNS H62 C6 single 1.092 0.020
CNS C3 C4 single 1.524 0.020
CNS C2 C3 single 1.524 0.020
CNS H31 C3 single 1.092 0.020
CNS H32 C3 single 1.092 0.020
CNS C4 C5 single 1.524 0.020
CNS H41 C4 single 1.092 0.020
CNS H42 C4 single 1.092 0.020
CNS H51 C5 single 1.092 0.020
CNS H52 C5 single 1.092 0.020
CNS C1 C2 single 1.513 0.020
CNS H21 C2 single 1.092 0.020
CNS H22 C2 single 1.092 0.020
CNS H11 C1 single 1.059 0.020
CNS H12 C1 single 1.059 0.020
CNS H13 C1 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
CNS O1 C8 C7 120.500 3.000
CNS O1 C8 O2 119.000 3.000
CNS C7 C8 O2 120.000 3.000
CNS C8 C7 H71 109.470 3.000
CNS C8 C7 H72 109.470 3.000
CNS C8 C7 C6 109.470 3.000
CNS H71 C7 H72 107.900 3.000
CNS H71 C7 C6 109.470 3.000
CNS H72 C7 C6 109.470 3.000
CNS C7 C6 H61 109.470 3.000
CNS C7 C6 H62 109.470 3.000
CNS C7 C6 C5 111.000 3.000
CNS H61 C6 H62 107.900 3.000
CNS H61 C6 C5 109.470 3.000
CNS H62 C6 C5 109.470 3.000
CNS C6 C5 H51 109.470 3.000
CNS C6 C5 H52 109.470 3.000
CNS C6 C5 C4 111.000 3.000
CNS H51 C5 H52 107.900 3.000
CNS H51 C5 C4 109.470 3.000
CNS H52 C5 C4 109.470 3.000
CNS C5 C4 H41 109.470 3.000
CNS C5 C4 H42 109.470 3.000
CNS C5 C4 C3 111.000 3.000
CNS H41 C4 H42 107.900 3.000
CNS H41 C4 C3 109.470 3.000
CNS H42 C4 C3 109.470 3.000
CNS C4 C3 H31 109.470 3.000
CNS C4 C3 H32 109.470 3.000
CNS C4 C3 C2 111.000 3.000
CNS H31 C3 H32 107.900 3.000
CNS H31 C3 C2 109.470 3.000
CNS H32 C3 C2 109.470 3.000
CNS C3 C2 H21 109.470 3.000
CNS C3 C2 H22 109.470 3.000
CNS C3 C2 C1 111.000 3.000
CNS H21 C2 H22 107.900 3.000
CNS H21 C2 C1 109.470 3.000
CNS H22 C2 C1 109.470 3.000
CNS C2 C1 H13 109.470 3.000
CNS C2 C1 H12 109.470 3.000
CNS C2 C1 H11 109.470 3.000
CNS H13 C1 H12 109.470 3.000
CNS H13 C1 H11 109.470 3.000
CNS H12 C1 H11 109.470 3.000
CNS C8 O2 C9 120.000 3.000
CNS O2 C9 H91 109.470 3.000
CNS O2 C9 H92 109.470 3.000
CNS O2 C9 C10 109.470 3.000
CNS H91 C9 H92 107.900 3.000
CNS H91 C9 C10 109.470 3.000
CNS H92 C9 C10 109.470 3.000
CNS C9 C10 H101 109.470 3.000
CNS C9 C10 H102 109.470 3.000
CNS C9 C10 C11 111.000 3.000
CNS H101 C10 H102 107.900 3.000
CNS H101 C10 C11 109.470 3.000
CNS H102 C10 C11 109.470 3.000
CNS C10 C11 H111 109.470 3.000
CNS C10 C11 H112 109.470 3.000
CNS C10 C11 C12 111.000 3.000
CNS H111 C11 H112 107.900 3.000
CNS H111 C11 C12 109.470 3.000
CNS H112 C11 C12 109.470 3.000
CNS C11 C12 H121 109.470 3.000
CNS C11 C12 H122 109.470 3.000
CNS C11 C12 C13 111.000 3.000
CNS H121 C12 H122 107.900 3.000
CNS H121 C12 C13 109.470 3.000
CNS H122 C12 C13 109.470 3.000
CNS C12 C13 H131 109.470 3.000
CNS C12 C13 H132 109.470 3.000
CNS C12 C13 C14 111.000 3.000
CNS H131 C13 H132 107.900 3.000
CNS H131 C13 C14 109.470 3.000
CNS H132 C13 C14 109.470 3.000
CNS C13 C14 H141 109.470 3.000
CNS C13 C14 H142 109.470 3.000
CNS C13 C14 C15 111.000 3.000
CNS H141 C14 H142 107.900 3.000
CNS H141 C14 C15 109.470 3.000
CNS H142 C14 C15 109.470 3.000
CNS C14 C15 H151 109.470 3.000
CNS C14 C15 H152 109.470 3.000
CNS C14 C15 C16 111.000 3.000
CNS H151 C15 H152 107.900 3.000
CNS H151 C15 C16 109.470 3.000
CNS H152 C15 C16 109.470 3.000
CNS C15 C16 H161 109.470 3.000
CNS C15 C16 H162 109.470 3.000
CNS C15 C16 C17 111.000 3.000
CNS H161 C16 H162 107.900 3.000
CNS H161 C16 C17 109.470 3.000
CNS H162 C16 C17 109.470 3.000
CNS C16 C17 H171 109.470 3.000
CNS C16 C17 H172 109.470 3.000
CNS C16 C17 C18 111.000 3.000
CNS H171 C17 H172 107.900 3.000
CNS H171 C17 C18 109.470 3.000
CNS H172 C17 C18 109.470 3.000
CNS C17 C18 H181 109.470 3.000
CNS C17 C18 H182 109.470 3.000
CNS C17 C18 C19 111.000 3.000
CNS H181 C18 H182 107.900 3.000
CNS H181 C18 C19 109.470 3.000
CNS H182 C18 C19 109.470 3.000
CNS C18 C19 H191 109.470 3.000
CNS C18 C19 H192 109.470 3.000
CNS C18 C19 C20 111.000 3.000
CNS H191 C19 H192 107.900 3.000
CNS H191 C19 C20 109.470 3.000
CNS H192 C19 C20 109.470 3.000
CNS C19 C20 H201 109.470 3.000
CNS C19 C20 H202 109.470 3.000
CNS C19 C20 C21 111.000 3.000
CNS H201 C20 H202 107.900 3.000
CNS H201 C20 C21 109.470 3.000
CNS H202 C20 C21 109.470 3.000
CNS C20 C21 H211 109.470 3.000
CNS C20 C21 H212 109.470 3.000
CNS C20 C21 C22 111.000 3.000
CNS H211 C21 H212 107.900 3.000
CNS H211 C21 C22 109.470 3.000
CNS H212 C21 C22 109.470 3.000
CNS C21 C22 H221 109.470 3.000
CNS C21 C22 H222 109.470 3.000
CNS C21 C22 C23 111.000 3.000
CNS H221 C22 H222 107.900 3.000
CNS H221 C22 C23 109.470 3.000
CNS H222 C22 C23 109.470 3.000
CNS C22 C23 H231 109.470 3.000
CNS C22 C23 H232 109.470 3.000
CNS C22 C23 C24 111.000 3.000
CNS H231 C23 H232 107.900 3.000
CNS H231 C23 C24 109.470 3.000
CNS H232 C23 C24 109.470 3.000
CNS C23 C24 H243 109.470 3.000
CNS C23 C24 H242 109.470 3.000
CNS C23 C24 H241 109.470 3.000
CNS H243 C24 H242 109.470 3.000
CNS H243 C24 H241 109.470 3.000
CNS H242 C24 H241 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
CNS var_1 O1 C8 C7 C6 0.072 20.000 3
CNS var_2 C8 C7 C6 C5 179.965 20.000 3
CNS var_3 C7 C6 C5 C4 180.000 20.000 3
CNS var_4 C6 C5 C4 C3 180.000 20.000 3
CNS var_5 C5 C4 C3 C2 180.000 20.000 3
CNS var_6 C4 C3 C2 C1 -180.000 20.000 3
CNS var_7 C3 C2 C1 H11 -179.977 20.000 3
CNS var_8 O1 C8 O2 C9 -0.098 20.000 1
CNS var_9 C8 O2 C9 C10 -179.961 20.000 1
CNS var_10 O2 C9 C10 C11 -179.981 20.000 3
CNS var_11 C9 C10 C11 C12 180.000 20.000 3
CNS var_12 C10 C11 C12 C13 180.000 20.000 3
CNS var_13 C11 C12 C13 C14 180.000 20.000 3
CNS var_14 C12 C13 C14 C15 -180.000 20.000 3
CNS var_15 C13 C14 C15 C16 180.000 20.000 3
CNS var_16 C14 C15 C16 C17 179.960 20.000 3
CNS var_17 C15 C16 C17 C18 179.960 20.000 3
CNS var_18 C16 C17 C18 C19 180.000 20.000 3
CNS var_19 C17 C18 C19 C20 -179.960 20.000 3
CNS var_20 C18 C19 C20 C21 -179.960 20.000 3
CNS var_21 C19 C20 C21 C22 180.000 20.000 3
CNS var_22 C20 C21 C22 C23 180.000 20.000 3
CNS var_23 C21 C22 C23 C24 180.000 20.000 3
CNS var_24 C22 C23 C24 H241 179.977 20.000 3
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
CNS plan-1 C8 0.020
CNS plan-1 O2 0.000
CNS plan-1 C7 0.000
CNS plan-1 O1 0.000
# ------------------------------------------------------
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