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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
DXB DXB '1,2-HYDRO-1-OXY-3,4-HYDRO-3-(1-METHO' non-polymer 52 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DXB
#
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
DXB O2S O O 0.000 0.000 0.000 0.000
DXB C2S C C 0.000 -0.800 0.900 0.089
DXB C3S C CH1 0.000 -0.909 1.687 1.369
DXB HS3 H H 0.000 -1.940 2.046 1.491
DXB C4S C CH1 0.000 0.045 2.882 1.315
DXB HS4 H H 0.000 1.076 2.523 1.192
DXB C5S C CH3 0.000 -0.066 3.680 2.616
DXB HM53 H H 0.000 -1.061 4.027 2.735
DXB HM52 H H 0.000 0.191 3.060 3.435
DXB HM51 H H 0.000 0.593 4.509 2.580
DXB O4S O OH1 0.000 -0.303 3.718 0.212
DXB HO4 H H 0.000 -1.210 4.033 0.321
DXB O3S O OH1 0.000 -0.562 0.850 2.474
DXB HO3 H H 0.000 0.345 0.534 2.366
DXB C1S C CH1 0.000 -1.690 1.235 -1.080
DXB HS1 H H 0.000 -1.931 2.307 -1.061
DXB O1S O O2 0.000 -1.014 0.920 -2.299
DXB CME C CH3 0.000 -0.799 2.157 -2.982
DXB HM13 H H 0.000 -1.732 2.578 -3.252
DXB HM12 H H 0.000 -0.280 2.826 -2.346
DXB HM11 H H 0.000 -0.224 1.983 -3.855
DXB C3 C CH1 0.000 -2.982 0.420 -0.989
DXB H3 H H 0.000 -2.736 -0.648 -0.910
DXB C2 C CH2 0.000 -3.774 0.853 0.250
DXB H21 H H 0.000 -4.101 1.890 0.151
DXB H22 H H 0.000 -3.163 0.750 1.149
DXB C1 C C 0.000 -4.983 -0.050 0.355
DXB O1 O O 0.000 -5.335 -0.507 1.422
DXB C4 C CH2 0.000 -3.823 0.657 -2.238
DXB H4A H H 0.000 -3.281 0.265 -3.101
DXB H4E H H 0.000 -3.970 1.732 -2.359
DXB C4A C CR6 0.000 -5.161 -0.025 -2.132
DXB C10 C CR16 0.000 -5.834 -0.316 -3.277
DXB H10 H H 0.000 -5.395 -0.066 -4.235
DXB C5A C CR66 0.000 -7.096 -0.940 -3.231
DXB C8A C CR66 0.000 -7.672 -1.269 -1.980
DXB C9 C CR6 0.000 -6.969 -0.971 -0.798
DXB O9 O OH1 0.000 -7.499 -1.281 0.408
DXB HO9 H H 0.000 -8.027 -0.536 0.727
DXB C9A C CR6 0.000 -5.718 -0.354 -0.881
DXB C8 C CR6 0.000 -8.937 -1.886 -1.940
DXB O8 O OH1 0.000 -9.508 -2.205 -0.749
DXB HO8 H H 0.000 -10.041 -1.461 -0.439
DXB C7 C CR6 0.000 -9.593 -2.164 -3.120
DXB CC7 C CH3 0.000 -10.948 -2.824 -3.085
DXB HM73 H H 0.000 -11.077 -3.411 -3.956
DXB HM72 H H 0.000 -11.017 -3.443 -2.228
DXB HM71 H H 0.000 -11.702 -2.081 -3.045
DXB C6 C CR16 0.000 -9.018 -1.841 -4.343
DXB H6 H H 0.000 -9.549 -2.068 -5.258
DXB C5 C CR16 0.000 -7.794 -1.241 -4.410
DXB H5 H H 0.000 -7.362 -0.998 -5.372
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
DXB O2S n/a C2S START
DXB C2S O2S C1S .
DXB C3S C2S O3S .
DXB HS3 C3S . .
DXB C4S C3S O4S .
DXB HS4 C4S . .
DXB C5S C4S HM51 .
DXB HM53 C5S . .
DXB HM52 C5S . .
DXB HM51 C5S . .
DXB O4S C4S HO4 .
DXB HO4 O4S . .
DXB O3S C3S HO3 .
DXB HO3 O3S . .
DXB C1S C2S C3 .
DXB HS1 C1S . .
DXB O1S C1S CME .
DXB CME O1S HM11 .
DXB HM13 CME . .
DXB HM12 CME . .
DXB HM11 CME . .
DXB C3 C1S C4 .
DXB H3 C3 . .
DXB C2 C3 C1 .
DXB H21 C2 . .
DXB H22 C2 . .
DXB C1 C2 O1 .
DXB O1 C1 . .
DXB C4 C3 C4A .
DXB H4A C4 . .
DXB H4E C4 . .
DXB C4A C4 C10 .
DXB C10 C4A C5A .
DXB H10 C10 . .
DXB C5A C10 C8A .
DXB C8A C5A C8 .
DXB C9 C8A C9A .
DXB O9 C9 HO9 .
DXB HO9 O9 . .
DXB C9A C9 . .
DXB C8 C8A C7 .
DXB O8 C8 HO8 .
DXB HO8 O8 . .
DXB C7 C8 C6 .
DXB CC7 C7 HM71 .
DXB HM73 CC7 . .
DXB HM72 CC7 . .
DXB HM71 CC7 . .
DXB C6 C7 C5 .
DXB H6 C6 . .
DXB C5 C6 H5 .
DXB H5 C5 . END
DXB C1 C9A . ADD
DXB C9A C4A . ADD
DXB C5A C5 . 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
DXB O1 C1 double 1.220 0.020
DXB C1 C9A single 1.500 0.020
DXB C1 C2 single 1.510 0.020
DXB C9A C4A double 1.487 0.020
DXB C9A C9 single 1.487 0.020
DXB C2 C3 single 1.524 0.020
DXB H21 C2 single 1.092 0.020
DXB H22 C2 single 1.092 0.020
DXB C4 C3 single 1.524 0.020
DXB C3 C1S single 1.524 0.020
DXB H3 C3 single 1.099 0.020
DXB C4A C4 single 1.511 0.020
DXB H4A C4 single 1.092 0.020
DXB H4E C4 single 1.092 0.020
DXB C10 C4A single 1.390 0.020
DXB C5A C10 double 1.390 0.020
DXB H10 C10 single 1.083 0.020
DXB C5A C5 single 1.390 0.020
DXB C8A C5A single 1.490 0.020
DXB C5 C6 double 1.390 0.020
DXB H5 C5 single 1.083 0.020
DXB C6 C7 single 1.390 0.020
DXB H6 C6 single 1.083 0.020
DXB CC7 C7 single 1.506 0.020
DXB C7 C8 double 1.487 0.020
DXB HM71 CC7 single 1.059 0.020
DXB HM72 CC7 single 1.059 0.020
DXB HM73 CC7 single 1.059 0.020
DXB O8 C8 single 1.362 0.020
DXB C8 C8A single 1.490 0.020
DXB HO8 O8 single 0.967 0.020
DXB C9 C8A double 1.490 0.020
DXB O9 C9 single 1.362 0.020
DXB HO9 O9 single 0.967 0.020
DXB CME O1S single 1.426 0.020
DXB HM11 CME single 1.059 0.020
DXB HM12 CME single 1.059 0.020
DXB HM13 CME single 1.059 0.020
DXB O1S C1S single 1.426 0.020
DXB C1S C2S single 1.500 0.020
DXB HS1 C1S single 1.099 0.020
DXB C2S O2S double 1.220 0.020
DXB C3S C2S single 1.500 0.020
DXB O3S C3S single 1.432 0.020
DXB C4S C3S single 1.524 0.020
DXB HS3 C3S single 1.099 0.020
DXB HO3 O3S single 0.967 0.020
DXB O4S C4S single 1.432 0.020
DXB C5S C4S single 1.524 0.020
DXB HS4 C4S single 1.099 0.020
DXB HO4 O4S single 0.967 0.020
DXB HM51 C5S single 1.059 0.020
DXB HM52 C5S single 1.059 0.020
DXB HM53 C5S single 1.059 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
DXB O2S C2S C3S 120.500 3.000
DXB O2S C2S C1S 120.500 3.000
DXB C3S C2S C1S 120.000 3.000
DXB C2S C3S HS3 108.810 3.000
DXB C2S C3S C4S 109.470 3.000
DXB C2S C3S O3S 109.470 3.000
DXB HS3 C3S C4S 108.340 3.000
DXB HS3 C3S O3S 109.470 3.000
DXB C4S C3S O3S 109.470 3.000
DXB C3S C4S HS4 108.340 3.000
DXB C3S C4S C5S 111.000 3.000
DXB C3S C4S O4S 109.470 3.000
DXB HS4 C4S C5S 108.340 3.000
DXB HS4 C4S O4S 109.470 3.000
DXB C5S C4S O4S 109.470 3.000
DXB C4S C5S HM53 109.470 3.000
DXB C4S C5S HM52 109.470 3.000
DXB C4S C5S HM51 109.470 3.000
DXB HM53 C5S HM52 109.470 3.000
DXB HM53 C5S HM51 109.470 3.000
DXB HM52 C5S HM51 109.470 3.000
DXB C4S O4S HO4 109.470 3.000
DXB C3S O3S HO3 109.470 3.000
DXB C2S C1S HS1 108.810 3.000
DXB C2S C1S O1S 109.470 3.000
DXB C2S C1S C3 109.470 3.000
DXB HS1 C1S O1S 109.470 3.000
DXB HS1 C1S C3 108.340 3.000
DXB O1S C1S C3 109.470 3.000
DXB C1S O1S CME 111.800 3.000
DXB O1S CME HM13 109.470 3.000
DXB O1S CME HM12 109.470 3.000
DXB O1S CME HM11 109.470 3.000
DXB HM13 CME HM12 109.470 3.000
DXB HM13 CME HM11 109.470 3.000
DXB HM12 CME HM11 109.470 3.000
DXB C1S C3 H3 108.340 3.000
DXB C1S C3 C2 111.000 3.000
DXB C1S C3 C4 111.000 3.000
DXB H3 C3 C2 108.340 3.000
DXB H3 C3 C4 108.340 3.000
DXB C2 C3 C4 109.470 3.000
DXB C3 C2 H21 109.470 3.000
DXB C3 C2 H22 109.470 3.000
DXB C3 C2 C1 109.470 3.000
DXB H21 C2 H22 107.900 3.000
DXB H21 C2 C1 109.470 3.000
DXB H22 C2 C1 109.470 3.000
DXB C2 C1 O1 120.500 3.000
DXB C2 C1 C9A 120.000 3.000
DXB O1 C1 C9A 120.500 3.000
DXB C3 C4 H4A 109.470 3.000
DXB C3 C4 H4E 109.470 3.000
DXB C3 C4 C4A 109.470 3.000
DXB H4A C4 H4E 107.900 3.000
DXB H4A C4 C4A 109.470 3.000
DXB H4E C4 C4A 109.470 3.000
DXB C4 C4A C10 120.000 3.000
DXB C4 C4A C9A 120.000 3.000
DXB C10 C4A C9A 120.000 3.000
DXB C4A C10 H10 120.000 3.000
DXB C4A C10 C5A 120.000 3.000
DXB H10 C10 C5A 120.000 3.000
DXB C10 C5A C8A 120.000 3.000
DXB C10 C5A C5 120.000 3.000
DXB C8A C5A C5 120.000 3.000
DXB C5A C8A C9 120.000 3.000
DXB C5A C8A C8 120.000 3.000
DXB C9 C8A C8 120.000 3.000
DXB C8A C9 O9 120.000 3.000
DXB C8A C9 C9A 120.000 3.000
DXB O9 C9 C9A 120.000 3.000
DXB C9 O9 HO9 109.470 3.000
DXB C9 C9A C1 120.000 3.000
DXB C9 C9A C4A 120.000 3.000
DXB C1 C9A C4A 120.000 3.000
DXB C8A C8 O8 120.000 3.000
DXB C8A C8 C7 120.000 3.000
DXB O8 C8 C7 120.000 3.000
DXB C8 O8 HO8 109.470 3.000
DXB C8 C7 CC7 120.000 3.000
DXB C8 C7 C6 120.000 3.000
DXB CC7 C7 C6 120.000 3.000
DXB C7 CC7 HM73 109.470 3.000
DXB C7 CC7 HM72 109.470 3.000
DXB C7 CC7 HM71 109.470 3.000
DXB HM73 CC7 HM72 109.470 3.000
DXB HM73 CC7 HM71 109.470 3.000
DXB HM72 CC7 HM71 109.470 3.000
DXB C7 C6 H6 120.000 3.000
DXB C7 C6 C5 120.000 3.000
DXB H6 C6 C5 120.000 3.000
DXB C6 C5 H5 120.000 3.000
DXB C6 C5 C5A 120.000 3.000
DXB H5 C5 C5A 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
DXB var_1 O2S C2S C3S O3S -30.025 20.000 3
DXB var_2 C2S C3S C4S O4S 60.024 20.000 3
DXB var_3 C3S C4S C5S HM51 -179.983 20.000 3
DXB var_4 C3S C4S O4S HO4 59.992 20.000 1
DXB var_5 C2S C3S O3S HO3 59.995 20.000 1
DXB var_6 O2S C2S C1S C3 90.017 20.000 3
DXB var_7 C2S C1S O1S CME -114.765 20.000 1
DXB var_8 C1S O1S CME HM11 175.117 20.000 1
DXB var_9 C2S C1S C3 C4 -174.616 20.000 3
DXB var_10 C1S C3 C2 C1 180.000 20.000 3
DXB var_11 C3 C2 C1 O1 150.000 20.000 3
DXB var_12 C2 C1 C9A C9 180.000 20.000 1
DXB var_13 C1S C3 C4 C4A 180.000 20.000 3
DXB var_14 C3 C4 C4A C10 -150.000 20.000 2
DXB CONST_1 C4 C4A C10 C5A 180.000 0.000 0
DXB CONST_2 C4A C10 C5A C8A 0.000 0.000 0
DXB CONST_3 C10 C5A C5 C6 180.000 0.000 0
DXB CONST_4 C10 C5A C8A C8 180.000 0.000 0
DXB CONST_5 C5A C8A C9 C9A 0.000 0.000 0
DXB var_15 C8A C9 O9 HO9 -89.978 20.000 1
DXB CONST_6 C8A C9 C9A C1 180.000 0.000 0
DXB CONST_7 C9 C9A C4A C4 180.000 0.000 0
DXB CONST_8 C5A C8A C8 C7 0.000 0.000 0
DXB var_16 C8A C8 O8 HO8 89.977 20.000 1
DXB CONST_9 C8A C8 C7 C6 0.000 0.000 0
DXB var_17 C8 C7 CC7 HM71 89.998 20.000 1
DXB CONST_10 C8 C7 C6 C5 0.000 0.000 0
DXB CONST_11 C7 C6 C5 C5A 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
DXB chir_01 C3 C2 C4 C1S negativ
DXB chir_02 C1S C3 O1S C2S positiv
DXB chir_03 C3S C2S O3S C4S negativ
DXB chir_04 C4S C3S O4S C5S 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
DXB plan-1 C1 0.020
DXB plan-1 O1 0.020
DXB plan-1 C9A 0.020
DXB plan-1 C2 0.020
DXB plan-2 C9A 0.020
DXB plan-2 C1 0.020
DXB plan-2 C4A 0.020
DXB plan-2 C9 0.020
DXB plan-2 C10 0.020
DXB plan-2 C4 0.020
DXB plan-2 C5A 0.020
DXB plan-2 H10 0.020
DXB plan-2 C5 0.020
DXB plan-2 C8A 0.020
DXB plan-2 C6 0.020
DXB plan-2 C7 0.020
DXB plan-2 C8 0.020
DXB plan-2 H5 0.020
DXB plan-2 H6 0.020
DXB plan-2 CC7 0.020
DXB plan-2 O8 0.020
DXB plan-2 O9 0.020
DXB plan-3 C2S 0.020
DXB plan-3 C1S 0.020
DXB plan-3 O2S 0.020
DXB plan-3 C3S 0.020
# ------------------------------------------------------
|
