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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
ARC ARC '3,7,11,15-TETRAMETHYL-HEXADECAN-1-OL' non-polymer 63 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ARC
#
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
ARC C20 C CH3 0.000 0.000 0.000 0.000
ARC H201 H H 0.000 -0.048 -0.473 0.947
ARC H202 H H 0.000 -0.703 -0.448 -0.654
ARC H203 H H 0.000 0.974 -0.112 -0.401
ARC C18 C CH1 0.000 -0.321 1.488 0.155
ARC H18 H H 0.000 -0.271 1.978 -0.827
ARC C19 C CH3 0.000 0.697 2.132 1.098
ARC H193 H H 0.000 0.477 3.162 1.206
ARC H192 H H 0.000 0.650 1.660 2.045
ARC H191 H H 0.000 1.671 2.020 0.697
ARC C17 C CH2 0.000 -1.727 1.648 0.732
ARC H171 H H 0.000 -1.955 2.710 0.844
ARC H172 H H 0.000 -1.776 1.162 1.709
ARC C16 C CH2 0.000 -2.744 1.003 -0.211
ARC H161 H H 0.000 -2.514 -0.059 -0.322
ARC H162 H H 0.000 -2.693 1.489 -1.188
ARC C15 C CH2 0.000 -4.151 1.164 0.367
ARC H151 H H 0.000 -4.379 2.226 0.478
ARC H152 H H 0.000 -4.200 0.678 1.344
ARC C13 C CH1 0.000 -5.167 0.519 -0.576
ARC H13 H H 0.000 -4.937 -0.550 -0.687
ARC C14 C CH3 0.000 -5.098 1.199 -1.944
ARC H143 H H 0.000 -4.124 1.088 -2.346
ARC H142 H H 0.000 -5.801 0.753 -2.598
ARC H141 H H 0.000 -5.319 2.230 -1.838
ARC C12 C CH2 0.000 -6.575 0.679 0.002
ARC H121 H H 0.000 -6.803 1.742 0.113
ARC H122 H H 0.000 -6.624 0.194 0.978
ARC C11 C CH2 0.000 -7.591 0.035 -0.942
ARC H111 H H 0.000 -7.361 -1.027 -1.053
ARC H112 H H 0.000 -7.540 0.521 -1.918
ARC C10 C CH2 0.000 -8.998 0.195 -0.365
ARC H101 H H 0.000 -9.225 1.257 -0.253
ARC H102 H H 0.000 -9.046 -0.292 0.612
ARC C8 C CH1 0.000 -10.014 -0.449 -1.307
ARC H8 H H 0.000 -9.784 -1.518 -1.418
ARC C9 C CH3 0.000 -9.944 0.231 -2.675
ARC H93 H H 0.000 -8.970 0.120 -3.077
ARC H92 H H 0.000 -10.648 -0.215 -3.329
ARC H91 H H 0.000 -10.166 1.262 -2.570
ARC C7 C CH2 0.000 -11.422 -0.290 -0.730
ARC H71 H H 0.000 -11.649 0.773 -0.618
ARC H72 H H 0.000 -11.470 -0.776 0.247
ARC C6 C CH2 0.000 -12.438 -0.934 -1.673
ARC H61 H H 0.000 -12.208 -1.996 -1.784
ARC H62 H H 0.000 -12.386 -0.448 -2.650
ARC C5 C CH2 0.000 -13.845 -0.774 -1.095
ARC H51 H H 0.000 -14.073 0.289 -0.984
ARC H52 H H 0.000 -13.894 -1.260 -0.119
ARC C3 C CH1 0.000 -14.862 -1.418 -2.039
ARC H3 H H 0.000 -14.632 -2.487 -2.150
ARC C4 C CH3 0.000 -14.792 -0.738 -3.406
ARC H43 H H 0.000 -13.818 -0.849 -3.808
ARC H42 H H 0.000 -15.496 -1.184 -4.060
ARC H41 H H 0.000 -15.013 0.293 -3.300
ARC C2 C CH2 0.000 -16.268 -1.258 -1.460
ARC H21 H H 0.000 -16.496 -0.195 -1.349
ARC H22 H H 0.000 -16.317 -1.743 -0.484
ARC C1 C CH2 0.000 -17.286 -1.902 -2.404
ARC H11 H H 0.000 -17.056 -2.964 -2.515
ARC H12 H H 0.000 -17.234 -1.416 -3.381
ARC O1 O OH1 0.000 -18.599 -1.752 -1.865
ARC HO1 H H 0.000 -19.241 -2.160 -2.462
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
ARC C20 n/a C18 START
ARC H201 C20 . .
ARC H202 C20 . .
ARC H203 C20 . .
ARC C18 C20 C17 .
ARC H18 C18 . .
ARC C19 C18 H191 .
ARC H193 C19 . .
ARC H192 C19 . .
ARC H191 C19 . .
ARC C17 C18 C16 .
ARC H171 C17 . .
ARC H172 C17 . .
ARC C16 C17 C15 .
ARC H161 C16 . .
ARC H162 C16 . .
ARC C15 C16 C13 .
ARC H151 C15 . .
ARC H152 C15 . .
ARC C13 C15 C12 .
ARC H13 C13 . .
ARC C14 C13 H141 .
ARC H143 C14 . .
ARC H142 C14 . .
ARC H141 C14 . .
ARC C12 C13 C11 .
ARC H121 C12 . .
ARC H122 C12 . .
ARC C11 C12 C10 .
ARC H111 C11 . .
ARC H112 C11 . .
ARC C10 C11 C8 .
ARC H101 C10 . .
ARC H102 C10 . .
ARC C8 C10 C7 .
ARC H8 C8 . .
ARC C9 C8 H91 .
ARC H93 C9 . .
ARC H92 C9 . .
ARC H91 C9 . .
ARC C7 C8 C6 .
ARC H71 C7 . .
ARC H72 C7 . .
ARC C6 C7 C5 .
ARC H61 C6 . .
ARC H62 C6 . .
ARC C5 C6 C3 .
ARC H51 C5 . .
ARC H52 C5 . .
ARC C3 C5 C2 .
ARC H3 C3 . .
ARC C4 C3 H41 .
ARC H43 C4 . .
ARC H42 C4 . .
ARC H41 C4 . .
ARC C2 C3 C1 .
ARC H21 C2 . .
ARC H22 C2 . .
ARC C1 C2 O1 .
ARC H11 C1 . .
ARC H12 C1 . .
ARC O1 C1 HO1 .
ARC HO1 O1 . 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
ARC O1 C1 single 1.432 0.020
ARC HO1 O1 single 0.967 0.020
ARC C1 C2 single 1.524 0.020
ARC H11 C1 single 1.092 0.020
ARC H12 C1 single 1.092 0.020
ARC C2 C3 single 1.524 0.020
ARC H21 C2 single 1.092 0.020
ARC H22 C2 single 1.092 0.020
ARC C4 C3 single 1.524 0.020
ARC C3 C5 single 1.524 0.020
ARC H3 C3 single 1.099 0.020
ARC H41 C4 single 1.059 0.020
ARC H42 C4 single 1.059 0.020
ARC H43 C4 single 1.059 0.020
ARC C5 C6 single 1.524 0.020
ARC H51 C5 single 1.092 0.020
ARC H52 C5 single 1.092 0.020
ARC C6 C7 single 1.524 0.020
ARC H61 C6 single 1.092 0.020
ARC H62 C6 single 1.092 0.020
ARC C7 C8 single 1.524 0.020
ARC H71 C7 single 1.092 0.020
ARC H72 C7 single 1.092 0.020
ARC C9 C8 single 1.524 0.020
ARC C8 C10 single 1.524 0.020
ARC H8 C8 single 1.099 0.020
ARC H91 C9 single 1.059 0.020
ARC H92 C9 single 1.059 0.020
ARC H93 C9 single 1.059 0.020
ARC C10 C11 single 1.524 0.020
ARC H101 C10 single 1.092 0.020
ARC H102 C10 single 1.092 0.020
ARC C11 C12 single 1.524 0.020
ARC H111 C11 single 1.092 0.020
ARC H112 C11 single 1.092 0.020
ARC C12 C13 single 1.524 0.020
ARC H121 C12 single 1.092 0.020
ARC H122 C12 single 1.092 0.020
ARC C14 C13 single 1.524 0.020
ARC C13 C15 single 1.524 0.020
ARC H13 C13 single 1.099 0.020
ARC H141 C14 single 1.059 0.020
ARC H142 C14 single 1.059 0.020
ARC H143 C14 single 1.059 0.020
ARC C15 C16 single 1.524 0.020
ARC H151 C15 single 1.092 0.020
ARC H152 C15 single 1.092 0.020
ARC C16 C17 single 1.524 0.020
ARC H161 C16 single 1.092 0.020
ARC H162 C16 single 1.092 0.020
ARC C17 C18 single 1.524 0.020
ARC H171 C17 single 1.092 0.020
ARC H172 C17 single 1.092 0.020
ARC C19 C18 single 1.524 0.020
ARC C18 C20 single 1.524 0.020
ARC H18 C18 single 1.099 0.020
ARC H191 C19 single 1.059 0.020
ARC H192 C19 single 1.059 0.020
ARC H193 C19 single 1.059 0.020
ARC H201 C20 single 1.059 0.020
ARC H202 C20 single 1.059 0.020
ARC H203 C20 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
ARC H201 C20 H202 109.470 3.000
ARC H201 C20 H203 109.470 3.000
ARC H202 C20 H203 109.470 3.000
ARC H201 C20 C18 109.470 3.000
ARC H202 C20 C18 109.470 3.000
ARC H203 C20 C18 109.470 3.000
ARC C20 C18 H18 108.340 3.000
ARC C20 C18 C19 111.000 3.000
ARC C20 C18 C17 111.000 3.000
ARC H18 C18 C19 108.340 3.000
ARC H18 C18 C17 108.340 3.000
ARC C19 C18 C17 111.000 3.000
ARC C18 C19 H193 109.470 3.000
ARC C18 C19 H192 109.470 3.000
ARC C18 C19 H191 109.470 3.000
ARC H193 C19 H192 109.470 3.000
ARC H193 C19 H191 109.470 3.000
ARC H192 C19 H191 109.470 3.000
ARC C18 C17 H171 109.470 3.000
ARC C18 C17 H172 109.470 3.000
ARC C18 C17 C16 111.000 3.000
ARC H171 C17 H172 107.900 3.000
ARC H171 C17 C16 109.470 3.000
ARC H172 C17 C16 109.470 3.000
ARC C17 C16 H161 109.470 3.000
ARC C17 C16 H162 109.470 3.000
ARC C17 C16 C15 111.000 3.000
ARC H161 C16 H162 107.900 3.000
ARC H161 C16 C15 109.470 3.000
ARC H162 C16 C15 109.470 3.000
ARC C16 C15 H151 109.470 3.000
ARC C16 C15 H152 109.470 3.000
ARC C16 C15 C13 111.000 3.000
ARC H151 C15 H152 107.900 3.000
ARC H151 C15 C13 109.470 3.000
ARC H152 C15 C13 109.470 3.000
ARC C15 C13 H13 108.340 3.000
ARC C15 C13 C14 111.000 3.000
ARC C15 C13 C12 109.470 3.000
ARC H13 C13 C14 108.340 3.000
ARC H13 C13 C12 108.340 3.000
ARC C14 C13 C12 111.000 3.000
ARC C13 C14 H143 109.470 3.000
ARC C13 C14 H142 109.470 3.000
ARC C13 C14 H141 109.470 3.000
ARC H143 C14 H142 109.470 3.000
ARC H143 C14 H141 109.470 3.000
ARC H142 C14 H141 109.470 3.000
ARC C13 C12 H121 109.470 3.000
ARC C13 C12 H122 109.470 3.000
ARC C13 C12 C11 111.000 3.000
ARC H121 C12 H122 107.900 3.000
ARC H121 C12 C11 109.470 3.000
ARC H122 C12 C11 109.470 3.000
ARC C12 C11 H111 109.470 3.000
ARC C12 C11 H112 109.470 3.000
ARC C12 C11 C10 111.000 3.000
ARC H111 C11 H112 107.900 3.000
ARC H111 C11 C10 109.470 3.000
ARC H112 C11 C10 109.470 3.000
ARC C11 C10 H101 109.470 3.000
ARC C11 C10 H102 109.470 3.000
ARC C11 C10 C8 111.000 3.000
ARC H101 C10 H102 107.900 3.000
ARC H101 C10 C8 109.470 3.000
ARC H102 C10 C8 109.470 3.000
ARC C10 C8 H8 108.340 3.000
ARC C10 C8 C9 111.000 3.000
ARC C10 C8 C7 109.470 3.000
ARC H8 C8 C9 108.340 3.000
ARC H8 C8 C7 108.340 3.000
ARC C9 C8 C7 111.000 3.000
ARC C8 C9 H93 109.470 3.000
ARC C8 C9 H92 109.470 3.000
ARC C8 C9 H91 109.470 3.000
ARC H93 C9 H92 109.470 3.000
ARC H93 C9 H91 109.470 3.000
ARC H92 C9 H91 109.470 3.000
ARC C8 C7 H71 109.470 3.000
ARC C8 C7 H72 109.470 3.000
ARC C8 C7 C6 111.000 3.000
ARC H71 C7 H72 107.900 3.000
ARC H71 C7 C6 109.470 3.000
ARC H72 C7 C6 109.470 3.000
ARC C7 C6 H61 109.470 3.000
ARC C7 C6 H62 109.470 3.000
ARC C7 C6 C5 111.000 3.000
ARC H61 C6 H62 107.900 3.000
ARC H61 C6 C5 109.470 3.000
ARC H62 C6 C5 109.470 3.000
ARC C6 C5 H51 109.470 3.000
ARC C6 C5 H52 109.470 3.000
ARC C6 C5 C3 111.000 3.000
ARC H51 C5 H52 107.900 3.000
ARC H51 C5 C3 109.470 3.000
ARC H52 C5 C3 109.470 3.000
ARC C5 C3 H3 108.340 3.000
ARC C5 C3 C4 111.000 3.000
ARC C5 C3 C2 109.470 3.000
ARC H3 C3 C4 108.340 3.000
ARC H3 C3 C2 108.340 3.000
ARC C4 C3 C2 111.000 3.000
ARC C3 C4 H43 109.470 3.000
ARC C3 C4 H42 109.470 3.000
ARC C3 C4 H41 109.470 3.000
ARC H43 C4 H42 109.470 3.000
ARC H43 C4 H41 109.470 3.000
ARC H42 C4 H41 109.470 3.000
ARC C3 C2 H21 109.470 3.000
ARC C3 C2 H22 109.470 3.000
ARC C3 C2 C1 111.000 3.000
ARC H21 C2 H22 107.900 3.000
ARC H21 C2 C1 109.470 3.000
ARC H22 C2 C1 109.470 3.000
ARC C2 C1 H11 109.470 3.000
ARC C2 C1 H12 109.470 3.000
ARC C2 C1 O1 109.470 3.000
ARC H11 C1 H12 107.900 3.000
ARC H11 C1 O1 109.470 3.000
ARC H12 C1 O1 109.470 3.000
ARC C1 O1 HO1 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
ARC var_1 H203 C20 C18 C17 179.969 20.000 3
ARC var_2 C20 C18 C19 H191 59.962 20.000 3
ARC var_3 C20 C18 C17 C16 -59.991 20.000 3
ARC var_4 C18 C17 C16 C15 -179.985 20.000 3
ARC var_5 C17 C16 C15 C13 -179.999 20.000 3
ARC var_6 C16 C15 C13 C12 -179.999 20.000 3
ARC var_7 C15 C13 C14 H141 -60.001 20.000 3
ARC var_8 C15 C13 C12 C11 180.000 20.000 3
ARC var_9 C13 C12 C11 C10 179.984 20.000 3
ARC var_10 C12 C11 C10 C8 179.985 20.000 3
ARC var_11 C11 C10 C8 C7 -179.999 20.000 3
ARC var_12 C10 C8 C9 H91 -60.052 20.000 3
ARC var_13 C10 C8 C7 C6 -179.985 20.000 3
ARC var_14 C8 C7 C6 C5 -179.985 20.000 3
ARC var_15 C7 C6 C5 C3 180.000 20.000 3
ARC var_16 C6 C5 C3 C2 179.999 20.000 3
ARC var_17 C5 C3 C4 H41 -60.001 20.000 3
ARC var_18 C5 C3 C2 C1 179.999 20.000 3
ARC var_19 C3 C2 C1 O1 -179.963 20.000 3
ARC var_20 C2 C1 O1 HO1 -179.988 20.000 1
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
ARC chir_01 C3 C2 C4 C5 negativ
ARC chir_02 C8 C7 C9 C10 negativ
ARC chir_03 C13 C12 C14 C15 negativ
ARC chir_04 C18 C17 C19 C20 negativ
# ------------------------------------------------------
|
