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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
VGJ VGJ '(3R,7S,11S)-3,7,11,15-tetramethylhex' non-polymer 61 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_VGJ
#
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
VGJ O2 O OC -0.500 0.000 0.000 0.000
VGJ C15 C C 0.000 -0.062 -1.007 -0.739
VGJ O1 O OC -0.500 0.988 -1.529 -1.175
VGJ C14 C CH2 0.000 -1.402 -1.592 -1.106
VGJ H141 H H 0.000 -1.456 -2.625 -0.758
VGJ H142 H H 0.000 -1.525 -1.567 -2.191
VGJ C13 C CH1 0.000 -2.513 -0.772 -0.446
VGJ H13 H H 0.000 -2.405 0.284 -0.728
VGJ C16 C CH3 0.000 -2.414 -0.908 1.074
VGJ H163 H H 0.000 -1.472 -0.550 1.401
VGJ H162 H H 0.000 -3.183 -0.341 1.532
VGJ H161 H H 0.000 -2.518 -1.926 1.347
VGJ C12 C CH2 0.000 -3.875 -1.288 -0.917
VGJ H121 H H 0.000 -4.019 -2.310 -0.562
VGJ H122 H H 0.000 -3.912 -1.274 -2.008
VGJ C11 C CH2 0.000 -4.981 -0.391 -0.357
VGJ H111 H H 0.000 -4.835 0.631 -0.712
VGJ H112 H H 0.000 -4.942 -0.405 0.735
VGJ C10 C CH2 0.000 -6.343 -0.906 -0.827
VGJ H101 H H 0.000 -6.487 -1.929 -0.472
VGJ H102 H H 0.000 -6.379 -0.893 -1.919
VGJ C9 C CH1 0.000 -7.449 -0.010 -0.268
VGJ H9 H H 0.000 -7.356 0.047 0.826
VGJ C17 C CH3 0.000 -7.319 1.393 -0.864
VGJ H173 H H 0.000 -6.374 1.800 -0.612
VGJ H172 H H 0.000 -7.409 1.340 -1.919
VGJ H171 H H 0.000 -8.085 2.015 -0.477
VGJ C8 C CH2 0.000 -8.814 -0.596 -0.633
VGJ H81C H H 0.000 -8.872 -1.629 -0.285
VGJ H82C H H 0.000 -8.942 -0.571 -1.718
VGJ C7 C CH2 0.000 -9.918 0.231 0.030
VGJ H71C H H 0.000 -9.858 1.264 -0.319
VGJ H72C H H 0.000 -9.788 0.206 1.114
VGJ C6 C CH2 0.000 -11.283 -0.355 -0.335
VGJ H61C H H 0.000 -11.340 -1.388 0.013
VGJ H62C H H 0.000 -11.411 -0.330 -1.419
VGJ C5 C CH1 0.000 -12.387 0.471 0.329
VGJ H5 H H 0.000 -12.207 0.519 1.412
VGJ C18 C CH3 0.000 -12.384 1.886 -0.253
VGJ H183 H H 0.000 -11.445 2.342 -0.071
VGJ H182 H H 0.000 -12.557 1.841 -1.297
VGJ H181 H H 0.000 -13.148 2.460 0.206
VGJ C4 C CH2 0.000 -13.743 -0.186 0.066
VGJ H41C H H 0.000 -13.715 -1.226 0.401
VGJ H42C H H 0.000 -13.961 -0.155 -1.003
VGJ C3 C CH2 0.000 -14.832 0.568 0.833
VGJ H31C H H 0.000 -14.858 1.607 0.498
VGJ H32C H H 0.000 -14.612 0.537 1.902
VGJ C2 C CH2 0.000 -16.188 -0.089 0.570
VGJ H21C H H 0.000 -16.160 -1.128 0.905
VGJ H22C H H 0.000 -16.406 -0.058 -0.500
VGJ C1 C CH1 0.000 -17.277 0.666 1.335
VGJ HA H H 0.000 -17.011 0.711 2.401
VGJ C20 C CH3 0.000 -18.612 -0.064 1.174
VGJ H203 H H 0.000 -19.367 0.457 1.704
VGJ H202 H H 0.000 -18.870 -0.109 0.147
VGJ H201 H H 0.000 -18.528 -1.048 1.558
VGJ C19 C CH3 0.000 -17.401 2.086 0.780
VGJ H193 H H 0.000 -18.154 2.609 1.310
VGJ H192 H H 0.000 -16.476 2.592 0.892
VGJ H191 H H 0.000 -17.657 2.044 -0.247
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
VGJ O2 n/a C15 START
VGJ C15 O2 C14 .
VGJ O1 C15 . .
VGJ C14 C15 C13 .
VGJ H141 C14 . .
VGJ H142 C14 . .
VGJ C13 C14 C12 .
VGJ H13 C13 . .
VGJ C16 C13 H161 .
VGJ H163 C16 . .
VGJ H162 C16 . .
VGJ H161 C16 . .
VGJ C12 C13 C11 .
VGJ H121 C12 . .
VGJ H122 C12 . .
VGJ C11 C12 C10 .
VGJ H111 C11 . .
VGJ H112 C11 . .
VGJ C10 C11 C9 .
VGJ H101 C10 . .
VGJ H102 C10 . .
VGJ C9 C10 C8 .
VGJ H9 C9 . .
VGJ C17 C9 H171 .
VGJ H173 C17 . .
VGJ H172 C17 . .
VGJ H171 C17 . .
VGJ C8 C9 C7 .
VGJ H81C C8 . .
VGJ H82C C8 . .
VGJ C7 C8 C6 .
VGJ H71C C7 . .
VGJ H72C C7 . .
VGJ C6 C7 C5 .
VGJ H61C C6 . .
VGJ H62C C6 . .
VGJ C5 C6 C4 .
VGJ H5 C5 . .
VGJ C18 C5 H181 .
VGJ H183 C18 . .
VGJ H182 C18 . .
VGJ H181 C18 . .
VGJ C4 C5 C3 .
VGJ H41C C4 . .
VGJ H42C C4 . .
VGJ C3 C4 C2 .
VGJ H31C C3 . .
VGJ H32C C3 . .
VGJ C2 C3 C1 .
VGJ H21C C2 . .
VGJ H22C C2 . .
VGJ C1 C2 C19 .
VGJ HA C1 . .
VGJ C20 C1 H201 .
VGJ H203 C20 . .
VGJ H202 C20 . .
VGJ H201 C20 . .
VGJ C19 C1 H191 .
VGJ H193 C19 . .
VGJ H192 C19 . .
VGJ H191 C19 . 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
VGJ O1 C15 deloc 1.250 0.020
VGJ C15 O2 deloc 1.250 0.020
VGJ C14 C15 single 1.510 0.020
VGJ C13 C14 single 1.524 0.020
VGJ C16 C13 single 1.524 0.020
VGJ C12 C13 single 1.524 0.020
VGJ C11 C12 single 1.524 0.020
VGJ C10 C11 single 1.524 0.020
VGJ C9 C10 single 1.524 0.020
VGJ C17 C9 single 1.524 0.020
VGJ C8 C9 single 1.524 0.020
VGJ C7 C8 single 1.524 0.020
VGJ C6 C7 single 1.524 0.020
VGJ C5 C6 single 1.524 0.020
VGJ C18 C5 single 1.524 0.020
VGJ C4 C5 single 1.524 0.020
VGJ C3 C4 single 1.524 0.020
VGJ C2 C3 single 1.524 0.020
VGJ C1 C2 single 1.524 0.020
VGJ C19 C1 single 1.524 0.020
VGJ C20 C1 single 1.524 0.020
VGJ H141 C14 single 1.092 0.020
VGJ H142 C14 single 1.092 0.020
VGJ H13 C13 single 1.099 0.020
VGJ H161 C16 single 1.059 0.020
VGJ H162 C16 single 1.059 0.020
VGJ H163 C16 single 1.059 0.020
VGJ H121 C12 single 1.092 0.020
VGJ H122 C12 single 1.092 0.020
VGJ H111 C11 single 1.092 0.020
VGJ H112 C11 single 1.092 0.020
VGJ H101 C10 single 1.092 0.020
VGJ H102 C10 single 1.092 0.020
VGJ H9 C9 single 1.099 0.020
VGJ H171 C17 single 1.059 0.020
VGJ H172 C17 single 1.059 0.020
VGJ H173 C17 single 1.059 0.020
VGJ H81C C8 single 1.092 0.020
VGJ H82C C8 single 1.092 0.020
VGJ H71C C7 single 1.092 0.020
VGJ H72C C7 single 1.092 0.020
VGJ H61C C6 single 1.092 0.020
VGJ H62C C6 single 1.092 0.020
VGJ H5 C5 single 1.099 0.020
VGJ H181 C18 single 1.059 0.020
VGJ H182 C18 single 1.059 0.020
VGJ H183 C18 single 1.059 0.020
VGJ H41C C4 single 1.092 0.020
VGJ H42C C4 single 1.092 0.020
VGJ H31C C3 single 1.092 0.020
VGJ H32C C3 single 1.092 0.020
VGJ H21C C2 single 1.092 0.020
VGJ H22C C2 single 1.092 0.020
VGJ HA C1 single 1.099 0.020
VGJ H191 C19 single 1.059 0.020
VGJ H192 C19 single 1.059 0.020
VGJ H193 C19 single 1.059 0.020
VGJ H201 C20 single 1.059 0.020
VGJ H202 C20 single 1.059 0.020
VGJ 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
VGJ O2 C15 O1 123.000 3.000
VGJ O2 C15 C14 118.500 3.000
VGJ O1 C15 C14 118.500 3.000
VGJ C15 C14 H141 109.470 3.000
VGJ C15 C14 H142 109.470 3.000
VGJ C15 C14 C13 109.470 3.000
VGJ H141 C14 H142 107.900 3.000
VGJ H141 C14 C13 109.470 3.000
VGJ H142 C14 C13 109.470 3.000
VGJ C14 C13 H13 108.340 3.000
VGJ C14 C13 C16 111.000 3.000
VGJ C14 C13 C12 109.470 3.000
VGJ H13 C13 C16 108.340 3.000
VGJ H13 C13 C12 108.340 3.000
VGJ C16 C13 C12 111.000 3.000
VGJ C13 C16 H163 109.470 3.000
VGJ C13 C16 H162 109.470 3.000
VGJ C13 C16 H161 109.470 3.000
VGJ H163 C16 H162 109.470 3.000
VGJ H163 C16 H161 109.470 3.000
VGJ H162 C16 H161 109.470 3.000
VGJ C13 C12 H121 109.470 3.000
VGJ C13 C12 H122 109.470 3.000
VGJ C13 C12 C11 111.000 3.000
VGJ H121 C12 H122 107.900 3.000
VGJ H121 C12 C11 109.470 3.000
VGJ H122 C12 C11 109.470 3.000
VGJ C12 C11 H111 109.470 3.000
VGJ C12 C11 H112 109.470 3.000
VGJ C12 C11 C10 111.000 3.000
VGJ H111 C11 H112 107.900 3.000
VGJ H111 C11 C10 109.470 3.000
VGJ H112 C11 C10 109.470 3.000
VGJ C11 C10 H101 109.470 3.000
VGJ C11 C10 H102 109.470 3.000
VGJ C11 C10 C9 111.000 3.000
VGJ H101 C10 H102 107.900 3.000
VGJ H101 C10 C9 109.470 3.000
VGJ H102 C10 C9 109.470 3.000
VGJ C10 C9 H9 108.340 3.000
VGJ C10 C9 C17 111.000 3.000
VGJ C10 C9 C8 109.470 3.000
VGJ H9 C9 C17 108.340 3.000
VGJ H9 C9 C8 108.340 3.000
VGJ C17 C9 C8 111.000 3.000
VGJ C9 C17 H173 109.470 3.000
VGJ C9 C17 H172 109.470 3.000
VGJ C9 C17 H171 109.470 3.000
VGJ H173 C17 H172 109.470 3.000
VGJ H173 C17 H171 109.470 3.000
VGJ H172 C17 H171 109.470 3.000
VGJ C9 C8 H81C 109.470 3.000
VGJ C9 C8 H82C 109.470 3.000
VGJ C9 C8 C7 111.000 3.000
VGJ H81C C8 H82C 107.900 3.000
VGJ H81C C8 C7 109.470 3.000
VGJ H82C C8 C7 109.470 3.000
VGJ C8 C7 H71C 109.470 3.000
VGJ C8 C7 H72C 109.470 3.000
VGJ C8 C7 C6 111.000 3.000
VGJ H71C C7 H72C 107.900 3.000
VGJ H71C C7 C6 109.470 3.000
VGJ H72C C7 C6 109.470 3.000
VGJ C7 C6 H61C 109.470 3.000
VGJ C7 C6 H62C 109.470 3.000
VGJ C7 C6 C5 111.000 3.000
VGJ H61C C6 H62C 107.900 3.000
VGJ H61C C6 C5 109.470 3.000
VGJ H62C C6 C5 109.470 3.000
VGJ C6 C5 H5 108.340 3.000
VGJ C6 C5 C18 111.000 3.000
VGJ C6 C5 C4 109.470 3.000
VGJ H5 C5 C18 108.340 3.000
VGJ H5 C5 C4 108.340 3.000
VGJ C18 C5 C4 111.000 3.000
VGJ C5 C18 H183 109.470 3.000
VGJ C5 C18 H182 109.470 3.000
VGJ C5 C18 H181 109.470 3.000
VGJ H183 C18 H182 109.470 3.000
VGJ H183 C18 H181 109.470 3.000
VGJ H182 C18 H181 109.470 3.000
VGJ C5 C4 H41C 109.470 3.000
VGJ C5 C4 H42C 109.470 3.000
VGJ C5 C4 C3 111.000 3.000
VGJ H41C C4 H42C 107.900 3.000
VGJ H41C C4 C3 109.470 3.000
VGJ H42C C4 C3 109.470 3.000
VGJ C4 C3 H31C 109.470 3.000
VGJ C4 C3 H32C 109.470 3.000
VGJ C4 C3 C2 111.000 3.000
VGJ H31C C3 H32C 107.900 3.000
VGJ H31C C3 C2 109.470 3.000
VGJ H32C C3 C2 109.470 3.000
VGJ C3 C2 H21C 109.470 3.000
VGJ C3 C2 H22C 109.470 3.000
VGJ C3 C2 C1 111.000 3.000
VGJ H21C C2 H22C 107.900 3.000
VGJ H21C C2 C1 109.470 3.000
VGJ H22C C2 C1 109.470 3.000
VGJ C2 C1 HA 108.340 3.000
VGJ C2 C1 C20 111.000 3.000
VGJ C2 C1 C19 111.000 3.000
VGJ HA C1 C20 108.340 3.000
VGJ HA C1 C19 108.340 3.000
VGJ C20 C1 C19 111.000 3.000
VGJ C1 C20 H203 109.470 3.000
VGJ C1 C20 H202 109.470 3.000
VGJ C1 C20 H201 109.470 3.000
VGJ H203 C20 H202 109.470 3.000
VGJ H203 C20 H201 109.470 3.000
VGJ H202 C20 H201 109.470 3.000
VGJ C1 C19 H193 109.470 3.000
VGJ C1 C19 H192 109.470 3.000
VGJ C1 C19 H191 109.470 3.000
VGJ H193 C19 H192 109.470 3.000
VGJ H193 C19 H191 109.470 3.000
VGJ H192 C19 H191 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
VGJ var_1 O2 C15 C14 C13 -0.091 20.000 3
VGJ var_2 C15 C14 C13 C12 175.023 20.000 3
VGJ var_3 C14 C13 C16 H161 -59.977 20.000 3
VGJ var_4 C14 C13 C12 C11 -174.989 20.000 3
VGJ var_5 C13 C12 C11 C10 180.000 20.000 3
VGJ var_6 C12 C11 C10 C9 -179.991 20.000 3
VGJ var_7 C11 C10 C9 C8 -174.982 20.000 3
VGJ var_8 C10 C9 C17 H171 -179.976 20.000 3
VGJ var_9 C10 C9 C8 C7 175.007 20.000 3
VGJ var_10 C9 C8 C7 C6 180.000 20.000 3
VGJ var_11 C8 C7 C6 C5 179.977 20.000 3
VGJ var_12 C7 C6 C5 C4 -175.008 20.000 3
VGJ var_13 C6 C5 C18 H181 179.995 20.000 3
VGJ var_14 C6 C5 C4 C3 175.010 20.000 3
VGJ var_15 C5 C4 C3 C2 180.000 20.000 3
VGJ var_16 C4 C3 C2 C1 -179.968 20.000 3
VGJ var_17 C3 C2 C1 C19 64.967 20.000 3
VGJ var_18 C2 C1 C20 H201 59.985 20.000 3
VGJ var_19 C2 C1 C19 H191 60.012 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
VGJ chir_01 C13 C14 C16 C12 positiv
VGJ chir_02 C9 C10 C17 C8 negativ
VGJ chir_03 C5 C6 C18 C4 negativ
VGJ chir_04 C1 C2 C19 C20 negativ
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
VGJ plan-1 C15 0.020
VGJ plan-1 O1 0.000
VGJ plan-1 O2 0.000
VGJ plan-1 C14 0.000
# ------------------------------------------------------
|
