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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
GRG GRG 'GERANYLGERANYL DIPHOSPHATE ' non-polymer 62 29 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GRG
#
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
GRG O3B O OP -0.666 0.000 0.000 0.000
GRG PB P P 0.000 -0.088 0.397 1.457
GRG O1B O OP -0.666 0.703 1.667 1.683
GRG O2B O OP -0.666 0.480 -0.710 2.318
GRG O3A O O2 0.000 -1.628 0.648 1.853
GRG PA P P 0.000 -2.474 -0.573 1.229
GRG O1A O OP -0.500 -2.347 -1.762 2.107
GRG O2A O OP -0.500 -1.950 -0.897 -0.120
GRG O1 O O2 0.000 -4.023 -0.151 1.117
GRG C1 C CH2 0.000 -4.695 -1.222 0.451
GRG HC11 H H 0.000 -4.583 -2.139 1.033
GRG HC12 H H 0.000 -4.258 -1.365 -0.539
GRG C2 C C1 0.000 -6.159 -0.887 0.313
GRG HC2 H H 0.000 -6.708 -0.515 1.161
GRG C3 C C 0.000 -6.762 -1.048 -0.839
GRG C4 C CH3 0.000 -6.024 -1.674 -1.994
GRG HC43 H H 0.000 -5.136 -1.129 -2.185
GRG HC42 H H 0.000 -5.777 -2.677 -1.755
GRG HC41 H H 0.000 -6.639 -1.660 -2.857
GRG C5 C CH2 0.000 -8.192 -0.606 -1.008
GRG HC51 H H 0.000 -8.690 -0.604 -0.036
GRG HC52 H H 0.000 -8.709 -1.296 -1.679
GRG C6 C CH2 0.000 -8.223 0.804 -1.602
GRG HC61 H H 0.000 -7.724 0.800 -2.573
GRG HC62 H H 0.000 -7.705 1.492 -0.931
GRG C7 C C1 0.000 -9.654 1.246 -1.772
GRG HC7 H H 0.000 -10.342 0.640 -2.337
GRG C8 C C 0.000 -10.061 2.368 -1.233
GRG C10 C CH3 0.000 -9.072 3.278 -0.549
GRG H103 H H 0.000 -8.675 2.793 0.305
GRG H102 H H 0.000 -8.284 3.513 -1.218
GRG H101 H H 0.000 -9.558 4.171 -0.252
GRG C9 C CH2 0.000 -11.517 2.750 -1.296
GRG HC91 H H 0.000 -11.983 2.263 -2.154
GRG HC92 H H 0.000 -11.604 3.833 -1.402
GRG C11 C CH2 0.000 -12.218 2.304 -0.011
GRG H111 H H 0.000 -11.749 2.791 0.846
GRG H112 H H 0.000 -12.127 1.220 0.094
GRG C12 C C1 0.000 -13.674 2.684 -0.075
GRG H12 H H 0.000 -13.956 3.705 -0.275
GRG C13 C C 0.000 -14.598 1.775 0.114
GRG C14 C CH3 0.000 -16.050 2.124 -0.088
GRG H143 H H 0.000 -16.462 1.506 -0.844
GRG H142 H H 0.000 -16.581 1.973 0.817
GRG H141 H H 0.000 -16.134 3.140 -0.379
GRG C15 C CH2 0.000 -14.210 0.381 0.533
GRG H151 H H 0.000 -14.986 -0.034 1.179
GRG H152 H H 0.000 -13.265 0.416 1.080
GRG C16 C CH2 0.000 -14.051 -0.499 -0.707
GRG H161 H H 0.000 -13.275 -0.081 -1.352
GRG H162 H H 0.000 -14.996 -0.532 -1.252
GRG C17 C C1 0.000 -13.661 -1.893 -0.288
GRG H17 H H 0.000 -12.794 -2.046 0.332
GRG C18 C C 0.000 -14.378 -2.918 -0.677
GRG C19 C CH3 0.000 -13.989 -4.313 -0.258
GRG H193 H H 0.000 -14.780 -4.750 0.295
GRG H192 H H 0.000 -13.795 -4.900 -1.118
GRG H191 H H 0.000 -13.119 -4.272 0.345
GRG C20 C CH3 0.000 -15.591 -2.704 -1.545
GRG H203 H H 0.000 -16.285 -2.086 -1.037
GRG H202 H H 0.000 -15.301 -2.237 -2.451
GRG H201 H H 0.000 -16.043 -3.638 -1.760
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
GRG O3B n/a PB START
GRG PB O3B O3A .
GRG O1B PB . .
GRG O2B PB . .
GRG O3A PB PA .
GRG PA O3A O1 .
GRG O1A PA . .
GRG O2A PA . .
GRG O1 PA C1 .
GRG C1 O1 C2 .
GRG HC11 C1 . .
GRG HC12 C1 . .
GRG C2 C1 C3 .
GRG HC2 C2 . .
GRG C3 C2 C5 .
GRG C4 C3 HC41 .
GRG HC43 C4 . .
GRG HC42 C4 . .
GRG HC41 C4 . .
GRG C5 C3 C6 .
GRG HC51 C5 . .
GRG HC52 C5 . .
GRG C6 C5 C7 .
GRG HC61 C6 . .
GRG HC62 C6 . .
GRG C7 C6 C8 .
GRG HC7 C7 . .
GRG C8 C7 C9 .
GRG C10 C8 H101 .
GRG H103 C10 . .
GRG H102 C10 . .
GRG H101 C10 . .
GRG C9 C8 C11 .
GRG HC91 C9 . .
GRG HC92 C9 . .
GRG C11 C9 C12 .
GRG H111 C11 . .
GRG H112 C11 . .
GRG C12 C11 C13 .
GRG H12 C12 . .
GRG C13 C12 C15 .
GRG C14 C13 H141 .
GRG H143 C14 . .
GRG H142 C14 . .
GRG H141 C14 . .
GRG C15 C13 C16 .
GRG H151 C15 . .
GRG H152 C15 . .
GRG C16 C15 C17 .
GRG H161 C16 . .
GRG H162 C16 . .
GRG C17 C16 C18 .
GRG H17 C17 . .
GRG C18 C17 C20 .
GRG C19 C18 H191 .
GRG H193 C19 . .
GRG H192 C19 . .
GRG H191 C19 . .
GRG C20 C18 H201 .
GRG H203 C20 . .
GRG H202 C20 . .
GRG H201 C20 . 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
GRG C20 C18 single 1.500 0.020
GRG H201 C20 single 1.059 0.020
GRG H202 C20 single 1.059 0.020
GRG H203 C20 single 1.059 0.020
GRG C19 C18 single 1.500 0.020
GRG H191 C19 single 1.059 0.020
GRG H192 C19 single 1.059 0.020
GRG H193 C19 single 1.059 0.020
GRG C18 C17 double 1.340 0.020
GRG C17 C16 single 1.510 0.020
GRG H17 C17 single 1.077 0.020
GRG C16 C15 single 1.524 0.020
GRG H161 C16 single 1.092 0.020
GRG H162 C16 single 1.092 0.020
GRG C14 C13 single 1.500 0.020
GRG H141 C14 single 1.059 0.020
GRG H142 C14 single 1.059 0.020
GRG H143 C14 single 1.059 0.020
GRG C15 C13 single 1.510 0.020
GRG C13 C12 double 1.340 0.020
GRG H151 C15 single 1.092 0.020
GRG H152 C15 single 1.092 0.020
GRG C12 C11 single 1.510 0.020
GRG H12 C12 single 1.077 0.020
GRG C11 C9 single 1.524 0.020
GRG H111 C11 single 1.092 0.020
GRG H112 C11 single 1.092 0.020
GRG C9 C8 single 1.510 0.020
GRG HC91 C9 single 1.092 0.020
GRG HC92 C9 single 1.092 0.020
GRG C10 C8 single 1.500 0.020
GRG C8 C7 double 1.340 0.020
GRG H101 C10 single 1.059 0.020
GRG H102 C10 single 1.059 0.020
GRG H103 C10 single 1.059 0.020
GRG C7 C6 single 1.510 0.020
GRG HC7 C7 single 1.077 0.020
GRG C6 C5 single 1.524 0.020
GRG HC61 C6 single 1.092 0.020
GRG HC62 C6 single 1.092 0.020
GRG C5 C3 single 1.510 0.020
GRG HC51 C5 single 1.092 0.020
GRG HC52 C5 single 1.092 0.020
GRG C4 C3 single 1.500 0.020
GRG C3 C2 double 1.340 0.020
GRG HC41 C4 single 1.059 0.020
GRG HC42 C4 single 1.059 0.020
GRG HC43 C4 single 1.059 0.020
GRG C2 C1 single 1.510 0.020
GRG HC2 C2 single 1.077 0.020
GRG C1 O1 single 1.426 0.020
GRG HC11 C1 single 1.092 0.020
GRG HC12 C1 single 1.092 0.020
GRG O1 PA single 1.610 0.020
GRG O1A PA deloc 1.510 0.020
GRG PA O3A single 1.610 0.020
GRG O2A PA deloc 1.510 0.020
GRG O3A PB single 1.610 0.020
GRG O1B PB deloc 1.510 0.020
GRG O2B PB deloc 1.510 0.020
GRG PB O3B deloc 1.510 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
GRG O3B PB O1B 119.900 3.000
GRG O3B PB O2B 119.900 3.000
GRG O3B PB O3A 108.200 3.000
GRG O1B PB O2B 119.900 3.000
GRG O1B PB O3A 108.200 3.000
GRG O2B PB O3A 108.200 3.000
GRG PB O3A PA 120.500 3.000
GRG O3A PA O1A 108.200 3.000
GRG O3A PA O2A 108.200 3.000
GRG O3A PA O1 102.600 3.000
GRG O1A PA O2A 119.900 3.000
GRG O1A PA O1 108.200 3.000
GRG O2A PA O1 108.200 3.000
GRG PA O1 C1 120.500 3.000
GRG O1 C1 HC11 109.470 3.000
GRG O1 C1 HC12 109.470 3.000
GRG O1 C1 C2 109.500 3.000
GRG HC11 C1 HC12 107.900 3.000
GRG HC11 C1 C2 109.470 3.000
GRG HC12 C1 C2 109.470 3.000
GRG C1 C2 HC2 120.000 3.000
GRG C1 C2 C3 120.500 3.000
GRG HC2 C2 C3 120.000 3.000
GRG C2 C3 C4 120.000 3.000
GRG C2 C3 C5 120.000 3.000
GRG C4 C3 C5 120.000 3.000
GRG C3 C4 HC43 109.470 3.000
GRG C3 C4 HC42 109.470 3.000
GRG C3 C4 HC41 109.470 3.000
GRG HC43 C4 HC42 109.470 3.000
GRG HC43 C4 HC41 109.470 3.000
GRG HC42 C4 HC41 109.470 3.000
GRG C3 C5 HC51 109.470 3.000
GRG C3 C5 HC52 109.470 3.000
GRG C3 C5 C6 109.470 3.000
GRG HC51 C5 HC52 107.900 3.000
GRG HC51 C5 C6 109.470 3.000
GRG HC52 C5 C6 109.470 3.000
GRG C5 C6 HC61 109.470 3.000
GRG C5 C6 HC62 109.470 3.000
GRG C5 C6 C7 109.470 3.000
GRG HC61 C6 HC62 107.900 3.000
GRG HC61 C6 C7 109.470 3.000
GRG HC62 C6 C7 109.470 3.000
GRG C6 C7 HC7 120.000 3.000
GRG C6 C7 C8 120.500 3.000
GRG HC7 C7 C8 120.000 3.000
GRG C7 C8 C10 120.000 3.000
GRG C7 C8 C9 120.000 3.000
GRG C10 C8 C9 120.000 3.000
GRG C8 C10 H103 109.470 3.000
GRG C8 C10 H102 109.470 3.000
GRG C8 C10 H101 109.470 3.000
GRG H103 C10 H102 109.470 3.000
GRG H103 C10 H101 109.470 3.000
GRG H102 C10 H101 109.470 3.000
GRG C8 C9 HC91 109.470 3.000
GRG C8 C9 HC92 109.470 3.000
GRG C8 C9 C11 109.470 3.000
GRG HC91 C9 HC92 107.900 3.000
GRG HC91 C9 C11 109.470 3.000
GRG HC92 C9 C11 109.470 3.000
GRG C9 C11 H111 109.470 3.000
GRG C9 C11 H112 109.470 3.000
GRG C9 C11 C12 109.470 3.000
GRG H111 C11 H112 107.900 3.000
GRG H111 C11 C12 109.470 3.000
GRG H112 C11 C12 109.470 3.000
GRG C11 C12 H12 120.000 3.000
GRG C11 C12 C13 120.500 3.000
GRG H12 C12 C13 120.000 3.000
GRG C12 C13 C14 120.000 3.000
GRG C12 C13 C15 120.000 3.000
GRG C14 C13 C15 120.000 3.000
GRG C13 C14 H143 109.470 3.000
GRG C13 C14 H142 109.470 3.000
GRG C13 C14 H141 109.470 3.000
GRG H143 C14 H142 109.470 3.000
GRG H143 C14 H141 109.470 3.000
GRG H142 C14 H141 109.470 3.000
GRG C13 C15 H151 109.470 3.000
GRG C13 C15 H152 109.470 3.000
GRG C13 C15 C16 109.470 3.000
GRG H151 C15 H152 107.900 3.000
GRG H151 C15 C16 109.470 3.000
GRG H152 C15 C16 109.470 3.000
GRG C15 C16 H161 109.470 3.000
GRG C15 C16 H162 109.470 3.000
GRG C15 C16 C17 109.470 3.000
GRG H161 C16 H162 107.900 3.000
GRG H161 C16 C17 109.470 3.000
GRG H162 C16 C17 109.470 3.000
GRG C16 C17 H17 120.000 3.000
GRG C16 C17 C18 120.500 3.000
GRG H17 C17 C18 120.000 3.000
GRG C17 C18 C19 120.000 3.000
GRG C17 C18 C20 120.000 3.000
GRG C19 C18 C20 120.000 3.000
GRG C18 C19 H193 109.470 3.000
GRG C18 C19 H192 109.470 3.000
GRG C18 C19 H191 109.470 3.000
GRG H193 C19 H192 109.470 3.000
GRG H193 C19 H191 109.470 3.000
GRG H192 C19 H191 109.470 3.000
GRG C18 C20 H203 109.470 3.000
GRG C18 C20 H202 109.470 3.000
GRG C18 C20 H201 109.470 3.000
GRG H203 C20 H202 109.470 3.000
GRG H203 C20 H201 109.470 3.000
GRG H202 C20 H201 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
GRG var_1 O3B PB O3A PA 45.051 20.000 1
GRG var_2 PB O3A PA O1 -160.023 20.000 1
GRG var_3 O3A PA O1 C1 174.940 20.000 1
GRG var_4 PA O1 C1 C2 -179.969 20.000 1
GRG var_5 O1 C1 C2 C3 132.553 20.000 1
GRG CONST_1 C1 C2 C3 C5 -174.864 0.000 0
GRG var_6 C2 C3 C4 HC41 -175.886 20.000 1
GRG var_7 C2 C3 C5 C6 94.934 20.000 3
GRG var_8 C3 C5 C6 C7 180.000 20.000 3
GRG var_9 C5 C6 C7 C8 125.063 20.000 1
GRG CONST_2 C6 C7 C8 C9 -174.497 0.000 0
GRG var_10 C7 C8 C10 H101 174.929 20.000 1
GRG var_11 C7 C8 C9 C11 95.015 20.000 3
GRG var_12 C8 C9 C11 C12 -179.954 20.000 3
GRG var_13 C9 C11 C12 C13 125.984 20.000 1
GRG CONST_3 C11 C12 C13 C15 6.276 0.000 0
GRG var_14 C12 C13 C14 H141 0.044 20.000 1
GRG var_15 C12 C13 C15 C16 -92.985 20.000 3
GRG var_16 C13 C15 C16 C17 179.962 20.000 3
GRG var_17 C15 C16 C17 C18 124.997 20.000 1
GRG CONST_4 C16 C17 C18 C20 0.007 0.000 0
GRG var_18 C17 C18 C19 H191 0.023 20.000 1
GRG var_19 C17 C18 C20 H201 -179.980 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
GRG plan-1 C18 0.020
GRG plan-1 C20 0.020
GRG plan-1 C19 0.020
GRG plan-1 C17 0.020
GRG plan-1 C16 0.020
GRG plan-1 H17 0.020
GRG plan-2 C13 0.020
GRG plan-2 C14 0.020
GRG plan-2 C15 0.020
GRG plan-2 C12 0.020
GRG plan-2 C11 0.020
GRG plan-2 H12 0.020
GRG plan-3 C8 0.020
GRG plan-3 C9 0.020
GRG plan-3 C10 0.020
GRG plan-3 C7 0.020
GRG plan-3 C6 0.020
GRG plan-3 HC7 0.020
GRG plan-4 C3 0.020
GRG plan-4 C5 0.020
GRG plan-4 C4 0.020
GRG plan-4 C2 0.020
GRG plan-4 C1 0.020
GRG plan-4 HC2 0.020
# ------------------------------------------------------
|
