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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
OX6 OX6 'TERT-BUTYL [(1R)-2-METHYL-1-(1,3,4-O' non-polymer 36 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_OX6
#
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
OX6 O12 O O 0.000 0.000 0.000 0.000
OX6 C8 C C 0.000 -0.696 -0.678 0.729
OX6 O9 O O2 0.000 -0.127 -1.549 1.584
OX6 C10 C CT 0.000 1.322 -1.626 1.578
OX6 C11 C CH3 0.000 1.907 -0.259 1.937
OX6 H113 H H 0.000 2.965 -0.314 1.933
OX6 H112 H H 0.000 1.590 0.460 1.226
OX6 H111 H H 0.000 1.572 0.028 2.900
OX6 C13 C CH3 0.000 1.806 -2.039 0.187
OX6 H133 H H 0.000 2.864 -2.095 0.182
OX6 H132 H H 0.000 1.403 -2.986 -0.062
OX6 H131 H H 0.000 1.489 -1.322 -0.526
OX6 C14 C CH3 0.000 1.782 -2.663 2.606
OX6 H143 H H 0.000 2.840 -2.720 2.603
OX6 H142 H H 0.000 1.447 -2.378 3.570
OX6 H141 H H 0.000 1.378 -3.610 2.359
OX6 N7 N NH1 0.000 -2.038 -0.557 0.684
OX6 HN7 H H 0.000 -2.617 -1.121 1.291
OX6 C6 C CH1 0.000 -2.657 0.392 -0.244
OX6 H6 H H 0.000 -2.067 0.435 -1.171
OX6 C15 C CH1 0.000 -2.700 1.780 0.397
OX6 H15 H H 0.000 -3.290 1.737 1.323
OX6 C16 C CH3 0.000 -3.347 2.771 -0.573
OX6 H163 H H 0.000 -3.377 3.732 -0.129
OX6 H162 H H 0.000 -2.779 2.813 -1.466
OX6 H161 H H 0.000 -4.332 2.454 -0.797
OX6 C17 C CH3 0.000 -1.277 2.237 0.720
OX6 H173 H H 0.000 -1.306 3.198 1.165
OX6 H172 H H 0.000 -0.829 1.551 1.392
OX6 H171 H H 0.000 -0.707 2.279 -0.172
OX6 C3 C CR5 0.000 -4.060 -0.059 -0.563
OX6 O2 O O2 0.000 -4.626 -0.097 -1.780
OX6 N4 N NRD5 0.000 -4.945 -0.483 0.293
OX6 N5 N NRD5 0.000 -6.031 -0.783 -0.330
OX6 C1 C CR15 0.000 -5.874 -0.560 -1.604
OX6 H1 H H 0.000 -6.614 -0.720 -2.378
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
OX6 O12 n/a C8 START
OX6 C8 O12 N7 .
OX6 O9 C8 C10 .
OX6 C10 O9 C14 .
OX6 C11 C10 H111 .
OX6 H113 C11 . .
OX6 H112 C11 . .
OX6 H111 C11 . .
OX6 C13 C10 H131 .
OX6 H133 C13 . .
OX6 H132 C13 . .
OX6 H131 C13 . .
OX6 C14 C10 H141 .
OX6 H143 C14 . .
OX6 H142 C14 . .
OX6 H141 C14 . .
OX6 N7 C8 C6 .
OX6 HN7 N7 . .
OX6 C6 N7 C3 .
OX6 H6 C6 . .
OX6 C15 C6 C17 .
OX6 H15 C15 . .
OX6 C16 C15 H161 .
OX6 H163 C16 . .
OX6 H162 C16 . .
OX6 H161 C16 . .
OX6 C17 C15 H171 .
OX6 H173 C17 . .
OX6 H172 C17 . .
OX6 H171 C17 . .
OX6 C3 C6 N4 .
OX6 O2 C3 . .
OX6 N4 C3 N5 .
OX6 N5 N4 C1 .
OX6 C1 N5 H1 .
OX6 H1 C1 . END
OX6 C1 O2 . 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
OX6 C1 N5 double 1.350 0.020
OX6 C1 O2 single 1.380 0.020
OX6 H1 C1 single 1.083 0.020
OX6 C8 O12 double 1.220 0.020
OX6 O9 C8 single 1.454 0.020
OX6 N7 C8 single 1.330 0.020
OX6 C10 O9 single 1.426 0.020
OX6 C11 C10 single 1.524 0.020
OX6 C13 C10 single 1.524 0.020
OX6 C14 C10 single 1.524 0.020
OX6 H141 C14 single 1.059 0.020
OX6 H142 C14 single 1.059 0.020
OX6 H143 C14 single 1.059 0.020
OX6 H131 C13 single 1.059 0.020
OX6 H132 C13 single 1.059 0.020
OX6 H133 C13 single 1.059 0.020
OX6 H111 C11 single 1.059 0.020
OX6 H112 C11 single 1.059 0.020
OX6 H113 C11 single 1.059 0.020
OX6 C6 N7 single 1.450 0.020
OX6 HN7 N7 single 1.010 0.020
OX6 C3 C6 single 1.480 0.020
OX6 C15 C6 single 1.524 0.020
OX6 H6 C6 single 1.099 0.020
OX6 C16 C15 single 1.524 0.020
OX6 C17 C15 single 1.524 0.020
OX6 H15 C15 single 1.099 0.020
OX6 H171 C17 single 1.059 0.020
OX6 H172 C17 single 1.059 0.020
OX6 H173 C17 single 1.059 0.020
OX6 H161 C16 single 1.059 0.020
OX6 H162 C16 single 1.059 0.020
OX6 H163 C16 single 1.059 0.020
OX6 N4 C3 double 1.350 0.020
OX6 O2 C3 single 1.370 0.020
OX6 N5 N4 single 1.404 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
OX6 O12 C8 O9 119.000 3.000
OX6 O12 C8 N7 123.000 3.000
OX6 O9 C8 N7 118.000 3.000
OX6 C8 O9 C10 120.000 3.000
OX6 O9 C10 C11 109.470 3.000
OX6 O9 C10 C13 109.470 3.000
OX6 O9 C10 C14 109.470 3.000
OX6 C11 C10 C13 111.000 3.000
OX6 C11 C10 C14 111.000 3.000
OX6 C13 C10 C14 111.000 3.000
OX6 C10 C11 H113 109.470 3.000
OX6 C10 C11 H112 109.470 3.000
OX6 C10 C11 H111 109.470 3.000
OX6 H113 C11 H112 109.470 3.000
OX6 H113 C11 H111 109.470 3.000
OX6 H112 C11 H111 109.470 3.000
OX6 C10 C13 H133 109.470 3.000
OX6 C10 C13 H132 109.470 3.000
OX6 C10 C13 H131 109.470 3.000
OX6 H133 C13 H132 109.470 3.000
OX6 H133 C13 H131 109.470 3.000
OX6 H132 C13 H131 109.470 3.000
OX6 C10 C14 H143 109.470 3.000
OX6 C10 C14 H142 109.470 3.000
OX6 C10 C14 H141 109.470 3.000
OX6 H143 C14 H142 109.470 3.000
OX6 H143 C14 H141 109.470 3.000
OX6 H142 C14 H141 109.470 3.000
OX6 C8 N7 HN7 120.000 3.000
OX6 C8 N7 C6 121.500 3.000
OX6 HN7 N7 C6 118.500 3.000
OX6 N7 C6 H6 108.550 3.000
OX6 N7 C6 C15 110.000 3.000
OX6 N7 C6 C3 109.470 3.000
OX6 H6 C6 C15 108.340 3.000
OX6 H6 C6 C3 109.470 3.000
OX6 C15 C6 C3 109.470 3.000
OX6 C6 C15 H15 108.340 3.000
OX6 C6 C15 C16 111.000 3.000
OX6 C6 C15 C17 111.000 3.000
OX6 H15 C15 C16 108.340 3.000
OX6 H15 C15 C17 108.340 3.000
OX6 C16 C15 C17 111.000 3.000
OX6 C15 C16 H163 109.470 3.000
OX6 C15 C16 H162 109.470 3.000
OX6 C15 C16 H161 109.470 3.000
OX6 H163 C16 H162 109.470 3.000
OX6 H163 C16 H161 109.470 3.000
OX6 H162 C16 H161 109.470 3.000
OX6 C15 C17 H173 109.470 3.000
OX6 C15 C17 H172 109.470 3.000
OX6 C15 C17 H171 109.470 3.000
OX6 H173 C17 H172 109.470 3.000
OX6 H173 C17 H171 109.470 3.000
OX6 H172 C17 H171 109.470 3.000
OX6 C6 C3 O2 108.000 3.000
OX6 C6 C3 N4 126.000 3.000
OX6 O2 C3 N4 108.000 3.000
OX6 C3 O2 C1 108.000 3.000
OX6 C3 N4 N5 108.000 3.000
OX6 N4 N5 C1 108.000 3.000
OX6 N5 C1 H1 126.000 3.000
OX6 N5 C1 O2 108.000 3.000
OX6 H1 C1 O2 126.000 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
OX6 var_1 O12 C8 O9 C10 -0.065 20.000 1
OX6 var_2 C8 O9 C10 C14 -179.977 20.000 1
OX6 var_3 O9 C10 C11 H111 59.963 20.000 1
OX6 var_4 O9 C10 C13 H131 59.967 20.000 1
OX6 var_5 O9 C10 C14 H141 60.037 20.000 1
OX6 CONST_1 O12 C8 N7 C6 0.000 0.000 0
OX6 var_6 C8 N7 C6 C3 154.956 20.000 3
OX6 var_7 N7 C6 C15 C17 59.940 20.000 3
OX6 var_8 C6 C15 C16 H161 59.949 20.000 3
OX6 var_9 C6 C15 C17 H171 60.059 20.000 3
OX6 var_10 N7 C6 C3 N4 45.037 20.000 1
OX6 CONST_2 C6 C3 O2 C1 180.000 0.000 0
OX6 CONST_3 C6 C3 N4 N5 180.000 0.000 0
OX6 CONST_4 C3 N4 N5 C1 0.000 0.000 0
OX6 CONST_5 N4 N5 C1 O2 0.000 0.000 0
OX6 CONST_6 N5 C1 O2 C3 0.000 0.000 0
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
OX6 chir_01 C10 O9 C14 C13 negativ
OX6 chir_02 C6 N7 C15 C3 positiv
OX6 chir_03 C15 C6 C17 C16 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
OX6 plan-1 C1 0.020
OX6 plan-1 O2 0.020
OX6 plan-1 N5 0.020
OX6 plan-1 H1 0.020
OX6 plan-1 C3 0.020
OX6 plan-1 N4 0.020
OX6 plan-1 C6 0.020
OX6 plan-2 C8 0.020
OX6 plan-2 O12 0.020
OX6 plan-2 O9 0.020
OX6 plan-2 N7 0.020
OX6 plan-2 HN7 0.020
OX6 plan-3 N7 0.020
OX6 plan-3 C8 0.020
OX6 plan-3 C6 0.020
OX6 plan-3 HN7 0.020
# ------------------------------------------------------
|
