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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
CX6 CX6 '2,3,6A,7,8,9-HEXAHYDRO-11H-[1,4]DIOX' non-polymer 31 18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CX6
#
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
CX6 O2 O O 0.000 0.000 0.000 0.000
CX6 C5 C C 0.000 -0.926 0.762 0.200
CX6 N1 N N 0.000 -0.762 2.048 0.602
CX6 C4 C CH2 0.000 0.482 2.779 0.814
CX6 H41 H H 0.000 1.062 2.829 -0.110
CX6 H42 H H 0.000 1.082 2.303 1.593
CX6 C3 C CH2 0.000 0.096 4.208 1.259
CX6 H31 H H 0.000 0.735 4.973 0.814
CX6 H32 H H 0.000 0.096 4.323 2.345
CX6 C2 C CH2 0.000 -1.350 4.362 0.720
CX6 H21 H H 0.000 -1.386 4.644 -0.334
CX6 H22 H H 0.000 -1.952 5.062 1.304
CX6 C1 C CH1 0.000 -1.911 2.929 0.893
CX6 H1 H H 0.000 -2.275 2.772 1.918
CX6 C6 C CR6 0.000 -2.349 0.380 0.025
CX6 C11 C CR16 0.000 -2.749 -0.951 -0.018
CX6 H11 H H 0.000 -2.007 -1.737 0.052
CX6 C10 C CR6 0.000 -4.093 -1.282 -0.148
CX6 O4 O O2 0.000 -4.390 -2.607 -0.194
CX6 C12 C CH2 0.000 -5.771 -2.780 0.111
CX6 H121 H H 0.000 -5.957 -2.538 1.159
CX6 H122 H H 0.000 -6.071 -3.813 -0.081
CX6 C13 C CH2 0.000 -6.580 -1.836 -0.785
CX6 H131 H H 0.000 -7.642 -2.084 -0.730
CX6 H132 H H 0.000 -6.241 -1.920 -1.820
CX6 O3 O O2 0.000 -6.377 -0.504 -0.325
CX6 C9 C CR6 0.000 -5.044 -0.272 -0.220
CX6 C8 C CR16 0.000 -4.648 1.065 -0.182
CX6 H8 H H 0.000 -5.397 1.845 -0.242
CX6 C7 C CR6 0.000 -3.312 1.408 -0.068
CX6 O1 O O2 0.000 -2.951 2.711 -0.052
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
CX6 O2 n/a C5 START
CX6 C5 O2 C6 .
CX6 N1 C5 C4 .
CX6 C4 N1 C3 .
CX6 H41 C4 . .
CX6 H42 C4 . .
CX6 C3 C4 C2 .
CX6 H31 C3 . .
CX6 H32 C3 . .
CX6 C2 C3 C1 .
CX6 H21 C2 . .
CX6 H22 C2 . .
CX6 C1 C2 H1 .
CX6 H1 C1 . .
CX6 C6 C5 C11 .
CX6 C11 C6 C10 .
CX6 H11 C11 . .
CX6 C10 C11 O4 .
CX6 O4 C10 C12 .
CX6 C12 O4 C13 .
CX6 H121 C12 . .
CX6 H122 C12 . .
CX6 C13 C12 O3 .
CX6 H131 C13 . .
CX6 H132 C13 . .
CX6 O3 C13 C9 .
CX6 C9 O3 C8 .
CX6 C8 C9 C7 .
CX6 H8 C8 . .
CX6 C7 C8 O1 .
CX6 O1 C7 . END
CX6 O1 C1 . ADD
CX6 N1 C1 . ADD
CX6 C6 C7 . ADD
CX6 C9 C10 . 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
CX6 O1 C1 single 1.426 0.020
CX6 O1 C7 single 1.370 0.020
CX6 C5 O2 double 1.220 0.020
CX6 N1 C1 single 1.455 0.020
CX6 C4 N1 single 1.455 0.020
CX6 N1 C5 single 1.330 0.020
CX6 C1 C2 single 1.524 0.020
CX6 H1 C1 single 1.099 0.020
CX6 C2 C3 single 1.524 0.020
CX6 H21 C2 single 1.092 0.020
CX6 H22 C2 single 1.092 0.020
CX6 C3 C4 single 1.524 0.020
CX6 H31 C3 single 1.092 0.020
CX6 H32 C3 single 1.092 0.020
CX6 H41 C4 single 1.092 0.020
CX6 H42 C4 single 1.092 0.020
CX6 C6 C5 single 1.500 0.020
CX6 C6 C7 double 1.487 0.020
CX6 C11 C6 single 1.390 0.020
CX6 C7 C8 single 1.390 0.020
CX6 C8 C9 double 1.390 0.020
CX6 H8 C8 single 1.083 0.020
CX6 C9 C10 single 1.487 0.020
CX6 C9 O3 single 1.370 0.020
CX6 C10 C11 double 1.390 0.020
CX6 O4 C10 single 1.370 0.020
CX6 H11 C11 single 1.083 0.020
CX6 O3 C13 single 1.426 0.020
CX6 C12 O4 single 1.426 0.020
CX6 C13 C12 single 1.524 0.020
CX6 H121 C12 single 1.092 0.020
CX6 H122 C12 single 1.092 0.020
CX6 H131 C13 single 1.092 0.020
CX6 H132 C13 single 1.092 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
CX6 O2 C5 N1 123.000 3.000
CX6 O2 C5 C6 120.500 3.000
CX6 N1 C5 C6 120.000 3.000
CX6 C5 N1 C4 127.000 3.000
CX6 C5 N1 C1 121.000 3.000
CX6 C4 N1 C1 112.000 3.000
CX6 N1 C4 H41 109.470 3.000
CX6 N1 C4 H42 109.470 3.000
CX6 N1 C4 C3 105.000 3.000
CX6 H41 C4 H42 107.900 3.000
CX6 H41 C4 C3 109.470 3.000
CX6 H42 C4 C3 109.470 3.000
CX6 C4 C3 H31 109.470 3.000
CX6 C4 C3 H32 109.470 3.000
CX6 C4 C3 C2 111.000 3.000
CX6 H31 C3 H32 107.900 3.000
CX6 H31 C3 C2 109.470 3.000
CX6 H32 C3 C2 109.470 3.000
CX6 C3 C2 H21 109.470 3.000
CX6 C3 C2 H22 109.470 3.000
CX6 C3 C2 C1 111.000 3.000
CX6 H21 C2 H22 107.900 3.000
CX6 H21 C2 C1 109.470 3.000
CX6 H22 C2 C1 109.470 3.000
CX6 C2 C1 H1 108.340 3.000
CX6 C2 C1 O1 109.470 3.000
CX6 C2 C1 N1 105.000 3.000
CX6 O1 C1 N1 109.500 3.000
CX6 H1 C1 O1 109.470 3.000
CX6 H1 C1 N1 109.470 3.000
CX6 C5 C6 C11 120.000 3.000
CX6 C5 C6 C7 120.000 3.000
CX6 C11 C6 C7 120.000 3.000
CX6 C6 C11 H11 120.000 3.000
CX6 C6 C11 C10 120.000 3.000
CX6 H11 C11 C10 120.000 3.000
CX6 C11 C10 O4 120.000 3.000
CX6 C11 C10 C9 120.000 3.000
CX6 O4 C10 C9 120.000 3.000
CX6 C10 O4 C12 120.000 3.000
CX6 O4 C12 H121 109.470 3.000
CX6 O4 C12 H122 109.470 3.000
CX6 O4 C12 C13 109.470 3.000
CX6 H121 C12 H122 107.900 3.000
CX6 H121 C12 C13 109.470 3.000
CX6 H122 C12 C13 109.470 3.000
CX6 C12 C13 H131 109.470 3.000
CX6 C12 C13 H132 109.470 3.000
CX6 C12 C13 O3 109.470 3.000
CX6 H131 C13 H132 107.900 3.000
CX6 H131 C13 O3 109.470 3.000
CX6 H132 C13 O3 109.470 3.000
CX6 C13 O3 C9 120.000 3.000
CX6 O3 C9 C8 120.000 3.000
CX6 O3 C9 C10 120.000 3.000
CX6 C8 C9 C10 120.000 3.000
CX6 C9 C8 H8 120.000 3.000
CX6 C9 C8 C7 120.000 3.000
CX6 H8 C8 C7 120.000 3.000
CX6 C8 C7 O1 120.000 3.000
CX6 C8 C7 C6 120.000 3.000
CX6 O1 C7 C6 120.000 3.000
CX6 C7 O1 C1 120.000 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
CX6 CONST_1 O2 C5 N1 C4 0.000 0.000 0
CX6 var_1 C5 N1 C1 C2 -150.000 20.000 3
CX6 var_2 C5 N1 C4 C3 180.000 20.000 1
CX6 var_3 N1 C4 C3 C2 -30.000 20.000 3
CX6 var_4 C4 C3 C2 C1 30.000 20.000 3
CX6 var_5 C3 C2 C1 O1 -150.000 20.000 3
CX6 var_6 O2 C5 C6 C11 30.000 20.000 1
CX6 CONST_2 C5 C6 C7 C8 180.000 0.000 0
CX6 CONST_3 C5 C6 C11 C10 180.000 0.000 0
CX6 CONST_4 C6 C11 C10 O4 180.000 0.000 0
CX6 var_7 C11 C10 O4 C12 150.000 20.000 1
CX6 var_8 C10 O4 C12 C13 60.000 20.000 1
CX6 var_9 O4 C12 C13 O3 -60.000 20.000 3
CX6 var_10 C12 C13 O3 C9 60.000 20.000 1
CX6 var_11 C13 O3 C9 C8 150.000 20.000 1
CX6 CONST_5 O3 C9 C10 C11 180.000 0.000 0
CX6 CONST_6 O3 C9 C8 C7 180.000 0.000 0
CX6 CONST_7 C9 C8 C7 O1 180.000 0.000 0
CX6 var_12 C8 C7 O1 C1 150.000 20.000 1
CX6 var_13 C7 O1 C1 C2 180.000 20.000 1
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
CX6 chir_01 C1 O1 N1 C2 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
CX6 plan-1 N1 0.020
CX6 plan-1 C1 0.020
CX6 plan-1 C4 0.020
CX6 plan-1 C5 0.020
CX6 plan-2 C5 0.020
CX6 plan-2 O2 0.020
CX6 plan-2 N1 0.020
CX6 plan-2 C6 0.020
CX6 plan-3 C6 0.020
CX6 plan-3 C5 0.020
CX6 plan-3 C7 0.020
CX6 plan-3 C11 0.020
CX6 plan-3 C8 0.020
CX6 plan-3 C9 0.020
CX6 plan-3 C10 0.020
CX6 plan-3 O1 0.020
CX6 plan-3 H8 0.020
CX6 plan-3 O3 0.020
CX6 plan-3 O4 0.020
CX6 plan-3 H11 0.020
# ------------------------------------------------------
|
