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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
X0T X0T '7-[(2S)-2,3-DIHYDROXYPROPYL]-1,3-DIM' non-polymer 32 18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_X0T
#
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
X0T O6 O O 0.000 0.000 0.000 0.000
X0T C6 C CR6 0.000 -0.509 -0.727 -0.835
X0T N1 N NR6 0.000 0.183 -1.093 -1.933
X0T CAA C CH3 0.000 1.554 -0.609 -2.117
X0T HAA3 H H 0.000 1.553 0.450 -2.150
X0T HAA2 H H 0.000 2.155 -0.936 -1.310
X0T HAA1 H H 0.000 1.944 -0.990 -3.025
X0T C2 C CR6 0.000 -0.366 -1.894 -2.862
X0T O2 O O 0.000 0.287 -2.202 -3.841
X0T C5 C CR56 0.000 -1.829 -1.197 -0.663
X0T N7 N NR5 0.000 -2.799 -1.031 0.305
X0T CAI C CH2 0.000 -2.679 -0.236 1.531
X0T HAI1 H H 0.000 -1.656 -0.300 1.908
X0T HAI2 H H 0.000 -3.368 -0.623 2.284
X0T CAO C CH1 0.000 -3.022 1.224 1.227
X0T HAO H H 0.000 -4.017 1.278 0.764
X0T CAH C CH2 0.000 -3.019 2.030 2.527
X0T HAH1 H H 0.000 -2.008 2.049 2.940
X0T HAH2 H H 0.000 -3.696 1.563 3.245
X0T OAE O OH1 0.000 -3.451 3.366 2.261
X0T HAE H H 0.000 -3.449 3.875 3.083
X0T OAF O OH1 0.000 -2.049 1.765 0.330
X0T HAF H H 0.000 -1.173 1.716 0.738
X0T C8 C CR15 0.000 -3.880 -1.726 -0.096
X0T H8 H H 0.000 -4.816 -1.791 0.444
X0T N9 N NRD5 0.000 -3.628 -2.313 -1.239
X0T C4 C CR56 0.000 -2.386 -2.021 -1.633
X0T N3 N NR6 0.000 -1.622 -2.363 -2.737
X0T CAB C CH3 0.000 -2.184 -3.234 -3.772
X0T HAB3 H H 0.000 -2.445 -4.167 -3.345
X0T HAB2 H H 0.000 -3.047 -2.781 -4.185
X0T HAB1 H H 0.000 -1.465 -3.384 -4.535
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
X0T O6 n/a C6 START
X0T C6 O6 C5 .
X0T N1 C6 C2 .
X0T CAA N1 HAA1 .
X0T HAA3 CAA . .
X0T HAA2 CAA . .
X0T HAA1 CAA . .
X0T C2 N1 O2 .
X0T O2 C2 . .
X0T C5 C6 N7 .
X0T N7 C5 C8 .
X0T CAI N7 CAO .
X0T HAI1 CAI . .
X0T HAI2 CAI . .
X0T CAO CAI OAF .
X0T HAO CAO . .
X0T CAH CAO OAE .
X0T HAH1 CAH . .
X0T HAH2 CAH . .
X0T OAE CAH HAE .
X0T HAE OAE . .
X0T OAF CAO HAF .
X0T HAF OAF . .
X0T C8 N7 N9 .
X0T H8 C8 . .
X0T N9 C8 C4 .
X0T C4 N9 N3 .
X0T N3 C4 CAB .
X0T CAB N3 HAB1 .
X0T HAB3 CAB . .
X0T HAB2 CAB . .
X0T HAB1 CAB . END
X0T N3 C2 . ADD
X0T C5 C4 . 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
X0T CAB N3 single 1.465 0.020
X0T N3 C2 single 1.410 0.020
X0T N3 C4 single 1.337 0.020
X0T O2 C2 double 1.250 0.020
X0T C2 N1 single 1.410 0.020
X0T CAA N1 single 1.465 0.020
X0T N1 C6 single 1.410 0.020
X0T C6 O6 double 1.250 0.020
X0T C5 C6 single 1.490 0.020
X0T C5 C4 double 1.490 0.020
X0T N7 C5 single 1.337 0.020
X0T C4 N9 single 1.350 0.020
X0T N9 C8 double 1.350 0.020
X0T C8 N7 single 1.337 0.020
X0T CAI N7 single 1.462 0.020
X0T CAO CAI single 1.524 0.020
X0T OAF CAO single 1.432 0.020
X0T CAH CAO single 1.524 0.020
X0T OAE CAH single 1.432 0.020
X0T HAB1 CAB single 1.059 0.020
X0T HAB2 CAB single 1.059 0.020
X0T HAB3 CAB single 1.059 0.020
X0T HAA1 CAA single 1.059 0.020
X0T HAA2 CAA single 1.059 0.020
X0T HAA3 CAA single 1.059 0.020
X0T H8 C8 single 1.083 0.020
X0T HAI1 CAI single 1.092 0.020
X0T HAI2 CAI single 1.092 0.020
X0T HAO CAO single 1.099 0.020
X0T HAF OAF single 0.967 0.020
X0T HAH1 CAH single 1.092 0.020
X0T HAH2 CAH single 1.092 0.020
X0T HAE OAE single 0.967 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
X0T O6 C6 N1 120.000 3.000
X0T O6 C6 C5 120.000 3.000
X0T N1 C6 C5 120.000 3.000
X0T C6 N1 CAA 120.000 3.000
X0T C6 N1 C2 120.000 3.000
X0T CAA N1 C2 120.000 3.000
X0T N1 CAA HAA3 109.470 3.000
X0T N1 CAA HAA2 109.470 3.000
X0T N1 CAA HAA1 109.470 3.000
X0T HAA3 CAA HAA2 109.470 3.000
X0T HAA3 CAA HAA1 109.470 3.000
X0T HAA2 CAA HAA1 109.470 3.000
X0T N1 C2 O2 120.000 3.000
X0T N1 C2 N3 120.000 3.000
X0T O2 C2 N3 120.000 3.000
X0T C6 C5 N7 120.000 3.000
X0T C6 C5 C4 120.000 3.000
X0T N7 C5 C4 108.000 3.000
X0T C5 N7 CAI 126.000 3.000
X0T C5 N7 C8 108.000 3.000
X0T CAI N7 C8 126.000 3.000
X0T N7 CAI HAI1 109.500 3.000
X0T N7 CAI HAI2 109.500 3.000
X0T N7 CAI CAO 109.500 3.000
X0T HAI1 CAI HAI2 107.900 3.000
X0T HAI1 CAI CAO 109.470 3.000
X0T HAI2 CAI CAO 109.470 3.000
X0T CAI CAO HAO 108.340 3.000
X0T CAI CAO CAH 109.470 3.000
X0T CAI CAO OAF 109.470 3.000
X0T HAO CAO CAH 108.340 3.000
X0T HAO CAO OAF 109.470 3.000
X0T CAH CAO OAF 109.470 3.000
X0T CAO CAH HAH1 109.470 3.000
X0T CAO CAH HAH2 109.470 3.000
X0T CAO CAH OAE 109.470 3.000
X0T HAH1 CAH HAH2 107.900 3.000
X0T HAH1 CAH OAE 109.470 3.000
X0T HAH2 CAH OAE 109.470 3.000
X0T CAH OAE HAE 109.470 3.000
X0T CAO OAF HAF 109.470 3.000
X0T N7 C8 H8 126.000 3.000
X0T N7 C8 N9 108.000 3.000
X0T H8 C8 N9 126.000 3.000
X0T C8 N9 C4 108.000 3.000
X0T N9 C4 N3 120.000 3.000
X0T N9 C4 C5 108.000 3.000
X0T N3 C4 C5 120.000 3.000
X0T C4 N3 CAB 120.000 3.000
X0T C4 N3 C2 120.000 3.000
X0T CAB N3 C2 120.000 3.000
X0T N3 CAB HAB3 109.470 3.000
X0T N3 CAB HAB2 109.470 3.000
X0T N3 CAB HAB1 109.470 3.000
X0T HAB3 CAB HAB2 109.470 3.000
X0T HAB3 CAB HAB1 109.470 3.000
X0T HAB2 CAB HAB1 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
X0T CONST_1 O6 C6 N1 C2 180.000 0.000 0
X0T var_1 C6 N1 CAA HAA1 -179.988 20.000 1
X0T CONST_2 C6 N1 C2 O2 180.000 0.000 0
X0T CONST_3 O6 C6 C5 N7 0.000 0.000 0
X0T CONST_4 C6 C5 C4 N9 180.000 0.000 0
X0T CONST_5 C6 C5 N7 C8 180.000 0.000 0
X0T var_2 C5 N7 CAI CAO 85.074 20.000 1
X0T var_3 N7 CAI CAO OAF -65.055 20.000 3
X0T var_4 CAI CAO CAH OAE -175.017 20.000 3
X0T var_5 CAO CAH OAE HAE 179.965 20.000 1
X0T var_6 CAI CAO OAF HAF -59.957 20.000 1
X0T CONST_6 C5 N7 C8 N9 0.000 0.000 0
X0T CONST_7 N7 C8 N9 C4 0.000 0.000 0
X0T CONST_8 C8 N9 C4 N3 180.000 0.000 0
X0T CONST_9 N9 C4 N3 CAB 0.000 0.000 0
X0T CONST_10 C4 N3 C2 N1 0.000 0.000 0
X0T var_7 C4 N3 CAB HAB1 179.782 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
X0T chir_01 CAO CAI OAF CAH positiv
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
X0T plan-1 N3 0.020
X0T plan-1 CAB 0.020
X0T plan-1 C2 0.020
X0T plan-1 C4 0.020
X0T plan-1 N1 0.020
X0T plan-1 C6 0.020
X0T plan-1 O2 0.020
X0T plan-1 CAA 0.020
X0T plan-1 O6 0.020
X0T plan-1 C5 0.020
X0T plan-1 N7 0.020
X0T plan-1 N9 0.020
X0T plan-1 C8 0.020
X0T plan-1 H8 0.020
X0T plan-1 CAI 0.020
# ------------------------------------------------------
|
