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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
GPP GPP 'GERANYL DIPHOSPHATE ' non-polymer 36 19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GPP
#
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
GPP O3B O OP -0.666 0.000 0.000 0.000
GPP PB P P 0.000 -0.559 0.965 1.023
GPP O1B O OP -0.666 -0.844 2.294 0.359
GPP O2B O OP -0.666 0.450 1.162 2.133
GPP O3A O O2 0.000 -1.923 0.369 1.636
GPP PA P P 0.000 -2.945 0.186 0.406
GPP O1A O OP -0.500 -2.361 -0.748 -0.586
GPP O2A O OP -0.500 -3.187 1.501 -0.235
GPP O1 O O2 0.000 -4.338 -0.411 0.950
GPP C1 C CH2 0.000 -5.197 -0.550 -0.182
GPP H11 H H 0.000 -4.739 -1.229 -0.905
GPP H12 H H 0.000 -5.347 0.427 -0.646
GPP C2 C C1 0.000 -6.525 -1.107 0.262
GPP H2 H H 0.000 -6.560 -1.933 0.953
GPP C3 C C 0.000 -7.638 -0.588 -0.194
GPP C4 C CH3 0.000 -7.592 0.479 -1.256
GPP H43 H H 0.000 -8.578 0.715 -1.564
GPP H42 H H 0.000 -7.128 1.347 -0.866
GPP H41 H H 0.000 -7.039 0.127 -2.088
GPP C5 C CH2 0.000 -8.965 -1.058 0.344
GPP H51 H H 0.000 -8.883 -2.104 0.649
GPP H52 H H 0.000 -9.726 -0.965 -0.434
GPP C6 C CH2 0.000 -9.359 -0.203 1.550
GPP H61 H H 0.000 -9.439 0.842 1.244
GPP H62 H H 0.000 -8.596 -0.296 2.326
GPP C7 C C1 0.000 -10.685 -0.675 2.088
GPP H7 H H 0.000 -11.538 -0.743 1.433
GPP C8 C C 0.000 -10.801 -1.001 3.350
GPP C10 C CH3 0.000 -9.645 -0.786 4.293
GPP H103 H H 0.000 -9.945 -1.022 5.282
GPP H102 H H 0.000 -8.837 -1.412 4.012
GPP H101 H H 0.000 -9.336 0.227 4.251
GPP C9 C CH3 0.000 -12.090 -1.590 3.862
GPP H93 H H 0.000 -12.881 -0.904 3.704
GPP H92 H H 0.000 -12.297 -2.492 3.345
GPP H91 H H 0.000 -12.001 -1.792 4.898
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
GPP O3B n/a PB START
GPP PB O3B O3A .
GPP O1B PB . .
GPP O2B PB . .
GPP O3A PB PA .
GPP PA O3A O1 .
GPP O1A PA . .
GPP O2A PA . .
GPP O1 PA C1 .
GPP C1 O1 C2 .
GPP H11 C1 . .
GPP H12 C1 . .
GPP C2 C1 C3 .
GPP H2 C2 . .
GPP C3 C2 C5 .
GPP C4 C3 H41 .
GPP H43 C4 . .
GPP H42 C4 . .
GPP H41 C4 . .
GPP C5 C3 C6 .
GPP H51 C5 . .
GPP H52 C5 . .
GPP C6 C5 C7 .
GPP H61 C6 . .
GPP H62 C6 . .
GPP C7 C6 C8 .
GPP H7 C7 . .
GPP C8 C7 C9 .
GPP C10 C8 H101 .
GPP H103 C10 . .
GPP H102 C10 . .
GPP H101 C10 . .
GPP C9 C8 H91 .
GPP H93 C9 . .
GPP H92 C9 . .
GPP H91 C9 . 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
GPP C1 O1 single 1.426 0.020
GPP C2 C1 single 1.510 0.020
GPP H11 C1 single 1.092 0.020
GPP H12 C1 single 1.092 0.020
GPP O1 PA single 1.610 0.020
GPP C3 C2 double 1.340 0.020
GPP H2 C2 single 1.077 0.020
GPP C4 C3 single 1.500 0.020
GPP C5 C3 single 1.510 0.020
GPP H41 C4 single 1.059 0.020
GPP H42 C4 single 1.059 0.020
GPP H43 C4 single 1.059 0.020
GPP C6 C5 single 1.524 0.020
GPP H51 C5 single 1.092 0.020
GPP H52 C5 single 1.092 0.020
GPP C7 C6 single 1.510 0.020
GPP H61 C6 single 1.092 0.020
GPP H62 C6 single 1.092 0.020
GPP C8 C7 double 1.340 0.020
GPP H7 C7 single 1.077 0.020
GPP C9 C8 single 1.500 0.020
GPP C10 C8 single 1.500 0.020
GPP H91 C9 single 1.059 0.020
GPP H92 C9 single 1.059 0.020
GPP H93 C9 single 1.059 0.020
GPP H101 C10 single 1.059 0.020
GPP H102 C10 single 1.059 0.020
GPP H103 C10 single 1.059 0.020
GPP O1A PA deloc 1.510 0.020
GPP O2A PA deloc 1.510 0.020
GPP PA O3A single 1.610 0.020
GPP O3A PB single 1.610 0.020
GPP O1B PB deloc 1.510 0.020
GPP O2B PB deloc 1.510 0.020
GPP 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
GPP O3B PB O1B 119.900 3.000
GPP O3B PB O2B 119.900 3.000
GPP O3B PB O3A 108.200 3.000
GPP O1B PB O2B 119.900 3.000
GPP O1B PB O3A 108.200 3.000
GPP O2B PB O3A 108.200 3.000
GPP PB O3A PA 120.500 3.000
GPP O3A PA O1A 108.200 3.000
GPP O3A PA O2A 108.200 3.000
GPP O3A PA O1 102.600 3.000
GPP O1A PA O2A 119.900 3.000
GPP O1A PA O1 108.200 3.000
GPP O2A PA O1 108.200 3.000
GPP PA O1 C1 120.500 3.000
GPP O1 C1 H11 109.470 3.000
GPP O1 C1 H12 109.470 3.000
GPP O1 C1 C2 109.500 3.000
GPP H11 C1 H12 107.900 3.000
GPP H11 C1 C2 109.470 3.000
GPP H12 C1 C2 109.470 3.000
GPP C1 C2 H2 120.000 3.000
GPP C1 C2 C3 120.500 3.000
GPP H2 C2 C3 120.000 3.000
GPP C2 C3 C4 120.000 3.000
GPP C2 C3 C5 120.000 3.000
GPP C4 C3 C5 120.000 3.000
GPP C3 C4 H43 109.470 3.000
GPP C3 C4 H42 109.470 3.000
GPP C3 C4 H41 109.470 3.000
GPP H43 C4 H42 109.470 3.000
GPP H43 C4 H41 109.470 3.000
GPP H42 C4 H41 109.470 3.000
GPP C3 C5 H51 109.470 3.000
GPP C3 C5 H52 109.470 3.000
GPP C3 C5 C6 109.470 3.000
GPP H51 C5 H52 107.900 3.000
GPP H51 C5 C6 109.470 3.000
GPP H52 C5 C6 109.470 3.000
GPP C5 C6 H61 109.470 3.000
GPP C5 C6 H62 109.470 3.000
GPP C5 C6 C7 109.470 3.000
GPP H61 C6 H62 107.900 3.000
GPP H61 C6 C7 109.470 3.000
GPP H62 C6 C7 109.470 3.000
GPP C6 C7 H7 120.000 3.000
GPP C6 C7 C8 120.500 3.000
GPP H7 C7 C8 120.000 3.000
GPP C7 C8 C10 120.000 3.000
GPP C7 C8 C9 120.000 3.000
GPP C10 C8 C9 120.000 3.000
GPP C8 C10 H103 109.470 3.000
GPP C8 C10 H102 109.470 3.000
GPP C8 C10 H101 109.470 3.000
GPP H103 C10 H102 109.470 3.000
GPP H103 C10 H101 109.470 3.000
GPP H102 C10 H101 109.470 3.000
GPP C8 C9 H93 109.470 3.000
GPP C8 C9 H92 109.470 3.000
GPP C8 C9 H91 109.470 3.000
GPP H93 C9 H92 109.470 3.000
GPP H93 C9 H91 109.470 3.000
GPP H92 C9 H91 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
GPP var_1 O3B PB O3A PA -60.020 20.000 1
GPP var_2 PB O3A PA O1 179.948 20.000 1
GPP var_3 O3A PA O1 C1 -179.986 20.000 1
GPP var_4 PA O1 C1 C2 -179.972 20.000 1
GPP var_5 O1 C1 C2 C3 135.432 20.000 1
GPP CONST_1 C1 C2 C3 C5 -174.367 0.000 0
GPP var_6 C2 C3 C4 H41 54.827 20.000 1
GPP var_7 C2 C3 C5 C6 89.971 20.000 3
GPP var_8 C3 C5 C6 C7 -179.971 20.000 3
GPP var_9 C5 C6 C7 C8 125.758 20.000 1
GPP CONST_2 C6 C7 C8 C9 -174.434 0.000 0
GPP var_10 C7 C8 C10 H101 54.896 20.000 1
GPP var_11 C7 C8 C9 H91 179.928 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
GPP plan-1 C2 0.020
GPP plan-1 C1 0.020
GPP plan-1 C3 0.020
GPP plan-1 H2 0.020
GPP plan-1 C4 0.020
GPP plan-1 C5 0.020
GPP plan-2 C7 0.020
GPP plan-2 C6 0.020
GPP plan-2 C8 0.020
GPP plan-2 H7 0.020
GPP plan-2 C9 0.020
GPP plan-2 C10 0.020
# ------------------------------------------------------
|
