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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
3ML 3ML '[(2S)-3-methyl-5-oxo-2,5-dihydrofura' non-polymer 18 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3ML
#
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
3ML OAB O OC -0.500 0.000 0.000 0.000
3ML CAH C C 0.000 -1.156 -0.114 0.465
3ML OAD O OC -0.500 -1.366 -0.865 1.443
3ML CAF C CH2 0.000 -2.295 0.655 -0.152
3ML HAF H H 0.000 -2.403 0.367 -1.200
3ML HAFA H H 0.000 -2.088 1.725 -0.090
3ML CAK C CH1 0.000 -3.590 0.339 0.600
3ML HAK H H 0.000 -3.459 0.493 1.680
3ML CAI C C 0.000 -4.720 1.194 0.073
3ML CAA C CH3 0.000 -4.788 2.699 0.089
3ML HAAB H H 0.000 -5.799 3.008 0.159
3ML HAAA H H 0.000 -4.249 3.070 0.923
3ML HAA H H 0.000 -4.364 3.083 -0.803
3ML OAG O O2 -0.500 -4.072 -1.039 0.320
3ML CAJ C C 0.000 -5.192 -1.020 -0.237
3ML OAC O O -0.500 -5.835 -2.033 -0.591
3ML CAE C C1 0.000 -5.640 0.364 -0.413
3ML HAE H H 0.000 -6.570 0.664 -0.866
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
3ML OAB n/a CAH START
3ML CAH OAB CAF .
3ML OAD CAH . .
3ML CAF CAH CAK .
3ML HAF CAF . .
3ML HAFA CAF . .
3ML CAK CAF OAG .
3ML HAK CAK . .
3ML CAI CAK CAA .
3ML CAA CAI HAA .
3ML HAAB CAA . .
3ML HAAA CAA . .
3ML HAA CAA . .
3ML OAG CAK CAJ .
3ML CAJ OAG CAE .
3ML OAC CAJ . .
3ML CAE CAJ HAE .
3ML HAE CAE . END
3ML CAI CAE . 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
3ML CAA CAI single 1.500 0.020
3ML HAA CAA single 1.059 0.020
3ML HAAA CAA single 1.059 0.020
3ML HAAB CAA single 1.059 0.020
3ML CAI CAK single 1.500 0.020
3ML CAI CAE double 1.340 0.020
3ML CAE CAJ single 1.475 0.020
3ML HAE CAE single 1.077 0.020
3ML CAJ OAG deloc 1.454 0.020
3ML OAC CAJ deloc 1.220 0.020
3ML OAG CAK single 1.426 0.020
3ML CAK CAF single 1.524 0.020
3ML HAK CAK single 1.099 0.020
3ML CAF CAH single 1.510 0.020
3ML HAF CAF single 1.092 0.020
3ML HAFA CAF single 1.092 0.020
3ML OAD CAH deloc 1.250 0.020
3ML CAH OAB deloc 1.250 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
3ML OAB CAH OAD 123.000 3.000
3ML OAB CAH CAF 118.500 3.000
3ML OAD CAH CAF 118.500 3.000
3ML CAH CAF HAF 109.470 3.000
3ML CAH CAF HAFA 109.470 3.000
3ML CAH CAF CAK 109.470 3.000
3ML HAF CAF HAFA 107.900 3.000
3ML HAF CAF CAK 109.470 3.000
3ML HAFA CAF CAK 109.470 3.000
3ML CAF CAK HAK 108.340 3.000
3ML CAF CAK CAI 109.470 3.000
3ML CAF CAK OAG 109.470 3.000
3ML HAK CAK CAI 108.810 3.000
3ML HAK CAK OAG 109.470 3.000
3ML CAI CAK OAG 109.470 3.000
3ML CAK CAI CAA 120.000 3.000
3ML CAK CAI CAE 120.000 3.000
3ML CAA CAI CAE 120.000 3.000
3ML CAI CAA HAAB 109.470 3.000
3ML CAI CAA HAAA 109.470 3.000
3ML CAI CAA HAA 109.470 3.000
3ML HAAB CAA HAAA 109.470 3.000
3ML HAAB CAA HAA 109.470 3.000
3ML HAAA CAA HAA 109.470 3.000
3ML CAK OAG CAJ 111.800 3.000
3ML OAG CAJ OAC 119.000 3.000
3ML OAG CAJ CAE 120.000 3.000
3ML OAC CAJ CAE 120.500 3.000
3ML CAJ CAE HAE 120.000 3.000
3ML CAJ CAE CAI 120.000 3.000
3ML HAE CAE CAI 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
3ML var_1 OAB CAH CAF CAK -179.966 20.000 3
3ML var_2 CAH CAF CAK OAG -71.680 20.000 3
3ML var_3 CAF CAK CAI CAA -60.000 20.000 3
3ML var_4 CAK CAI CAE CAJ 0.000 20.000 1
3ML var_5 CAK CAI CAA HAA 90.017 20.000 1
3ML var_6 CAF CAK OAG CAJ -120.000 20.000 1
3ML var_7 CAK OAG CAJ CAE 0.000 20.000 1
3ML var_8 OAG CAJ CAE CAI 0.000 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
3ML chir_01 CAK CAI OAG CAF 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
3ML plan-1 CAI 0.020
3ML plan-1 CAA 0.020
3ML plan-1 CAE 0.020
3ML plan-1 CAK 0.020
3ML plan-1 HAE 0.020
3ML plan-2 CAE 0.020
3ML plan-2 CAI 0.020
3ML plan-2 CAJ 0.020
3ML plan-2 HAE 0.020
3ML plan-3 CAJ 0.020
3ML plan-3 CAE 0.020
3ML plan-3 OAC 0.020
3ML plan-3 OAG 0.020
3ML plan-3 HAE 0.020
3ML plan-4 CAH 0.020
3ML plan-4 CAF 0.020
3ML plan-4 OAD 0.020
3ML plan-4 OAB 0.020
# ------------------------------------------------------
|
