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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
X1E X1E '"(2S,5R,6R)-6-AMINO-3,3-DIMETHYL-7-O' non-polymer 25 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_X1E
#
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
X1E O8 O O 0.000 0.000 0.000 0.000
X1E C7 C C 0.000 -1.170 -0.021 -0.320
X1E C6 C CH1 0.000 -2.044 -1.063 -0.953
X1E H6 H H 0.000 -1.675 -1.419 -1.925
X1E N14 N NH2 0.000 -2.443 -2.143 -0.041
X1E H142 H H 0.000 -3.362 -2.140 0.385
X1E H141 H H 0.000 -1.801 -2.899 0.169
X1E C5 C CH1 0.000 -3.059 0.063 -1.060
X1E H5 H H 0.000 -3.235 0.440 -2.077
X1E S1 S S2 0.000 -4.566 -0.175 -0.042
X1E C2 C CT 0.000 -4.237 1.270 1.053
X1E C9 C CH3 0.000 -4.831 1.060 2.447
X1E H93C H H 0.000 -5.888 1.093 2.390
X1E H92C H H 0.000 -4.527 0.117 2.823
X1E H91C H H 0.000 -4.489 1.824 3.096
X1E C10 C CH3 0.000 -4.745 2.570 0.427
X1E H103 H H 0.000 -5.804 2.568 0.416
X1E H102 H H 0.000 -4.400 3.395 0.994
X1E H101 H H 0.000 -4.383 2.650 -0.566
X1E N4 N NT 0.000 -2.165 0.881 -0.238
X1E C3 C CH1 0.000 -2.685 1.229 1.088
X1E H3 H H 0.000 -2.356 0.476 1.818
X1E C11 C C 0.000 -2.158 2.581 1.494
X1E O13 O OC -0.500 -2.146 2.912 2.700
X1E O12 O OC -0.500 -1.732 3.373 0.624
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
X1E O8 n/a C7 START
X1E C7 O8 C6 .
X1E C6 C7 C5 .
X1E H6 C6 . .
X1E N14 C6 H141 .
X1E H142 N14 . .
X1E H141 N14 . .
X1E C5 C6 N4 .
X1E H5 C5 . .
X1E S1 C5 C2 .
X1E C2 S1 C10 .
X1E C9 C2 H91C .
X1E H93C C9 . .
X1E H92C C9 . .
X1E H91C C9 . .
X1E C10 C2 H101 .
X1E H103 C10 . .
X1E H102 C10 . .
X1E H101 C10 . .
X1E N4 C5 C3 .
X1E C3 N4 C11 .
X1E H3 C3 . .
X1E C11 C3 O12 .
X1E O13 C11 . .
X1E O12 C11 . END
X1E C3 C2 . ADD
X1E N4 C7 . ADD
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
X1E O13 C11 deloc 1.250 0.020
X1E O12 C11 deloc 1.250 0.020
X1E C11 C3 single 1.500 0.020
X1E C3 C2 single 1.524 0.020
X1E C3 N4 single 1.469 0.020
X1E C10 C2 single 1.524 0.020
X1E C9 C2 single 1.524 0.020
X1E C2 S1 single 1.762 0.020
X1E N4 C7 single 1.416 0.020
X1E N4 C5 single 1.469 0.020
X1E C7 O8 double 1.220 0.020
X1E C6 C7 single 1.500 0.020
X1E N14 C6 single 1.450 0.020
X1E C5 C6 single 1.524 0.020
X1E S1 C5 single 1.765 0.020
X1E H3 C3 single 1.099 0.020
X1E H101 C10 single 1.059 0.020
X1E H102 C10 single 1.059 0.020
X1E H103 C10 single 1.059 0.020
X1E H91C C9 single 1.059 0.020
X1E H92C C9 single 1.059 0.020
X1E H93C C9 single 1.059 0.020
X1E H5 C5 single 1.099 0.020
X1E H6 C6 single 1.099 0.020
X1E H141 N14 single 1.010 0.020
X1E H142 N14 single 1.010 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
X1E O8 C7 C6 120.500 3.000
X1E O8 C7 N4 120.000 3.000
X1E C6 C7 N4 120.000 3.000
X1E C7 C6 H6 108.810 3.000
X1E C7 C6 N14 109.470 3.000
X1E C7 C6 C5 109.470 3.000
X1E H6 C6 N14 109.470 3.000
X1E H6 C6 C5 108.340 3.000
X1E N14 C6 C5 109.470 3.000
X1E C6 N14 H142 120.000 3.000
X1E C6 N14 H141 120.000 3.000
X1E H142 N14 H141 120.000 3.000
X1E C6 C5 H5 108.340 3.000
X1E C6 C5 S1 109.500 3.000
X1E C6 C5 N4 109.500 3.000
X1E H5 C5 S1 109.500 3.000
X1E H5 C5 N4 109.500 3.000
X1E S1 C5 N4 109.500 3.000
X1E C5 S1 C2 94.652 3.000
X1E S1 C2 C9 109.500 3.000
X1E S1 C2 C10 109.500 3.000
X1E S1 C2 C3 109.500 3.000
X1E C9 C2 C10 111.000 3.000
X1E C9 C2 C3 111.000 3.000
X1E C10 C2 C3 111.000 3.000
X1E C2 C9 H93C 109.470 3.000
X1E C2 C9 H92C 109.470 3.000
X1E C2 C9 H91C 109.470 3.000
X1E H93C C9 H92C 109.470 3.000
X1E H93C C9 H91C 109.470 3.000
X1E H92C C9 H91C 109.470 3.000
X1E C2 C10 H103 109.470 3.000
X1E C2 C10 H102 109.470 3.000
X1E C2 C10 H101 109.470 3.000
X1E H103 C10 H102 109.470 3.000
X1E H103 C10 H101 109.470 3.000
X1E H102 C10 H101 109.470 3.000
X1E C5 N4 C3 109.500 3.000
X1E C5 N4 C7 109.470 3.000
X1E C3 N4 C7 109.470 3.000
X1E N4 C3 H3 109.500 3.000
X1E N4 C3 C11 109.500 3.000
X1E N4 C3 C2 109.500 3.000
X1E H3 C3 C11 108.810 3.000
X1E H3 C3 C2 108.340 3.000
X1E C11 C3 C2 109.470 3.000
X1E C3 C11 O13 118.500 3.000
X1E C3 C11 O12 118.500 3.000
X1E O13 C11 O12 123.000 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
X1E var_1 O8 C7 C6 C5 -170.759 20.000 3
X1E var_2 C7 C6 N14 H141 -79.489 20.000 1
X1E var_3 C7 C6 C5 N4 -8.516 20.000 3
X1E var_4 C6 C5 S1 C2 120.000 20.000 1
X1E var_5 C5 S1 C2 C10 90.000 20.000 1
X1E var_6 S1 C2 C9 H91C 170.519 20.000 1
X1E var_7 S1 C2 C10 H101 -50.492 20.000 1
X1E var_8 C6 C5 N4 C3 -120.000 20.000 1
X1E var_9 C5 N4 C7 O8 170.438 20.000 1
X1E var_10 C5 N4 C3 C11 -150.000 20.000 1
X1E var_11 N4 C3 C2 S1 30.000 20.000 1
X1E var_12 N4 C3 C11 O12 20.431 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
X1E chir_01 C3 C11 C2 N4 negativ
X1E chir_02 C2 C3 C10 C9 positiv
X1E chir_03 N4 C3 C7 C5 negativ
X1E chir_04 C6 C7 N14 C5 negativ
X1E chir_05 C5 N4 C6 S1 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
X1E plan-1 C11 0.020
X1E plan-1 O13 0.020
X1E plan-1 O12 0.020
X1E plan-1 C3 0.020
X1E plan-2 C7 0.020
X1E plan-2 N4 0.020
X1E plan-2 O8 0.020
X1E plan-2 C6 0.020
X1E plan-3 N14 0.020
X1E plan-3 C6 0.020
X1E plan-3 H141 0.020
X1E plan-3 H142 0.020
# ------------------------------------------------------
|
