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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
M1T M1T '6,6-dihydroxy-1-methoxyhexan-2-one ' non-polymer 25 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_M1T
#
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
M1T OAB O O 0.000 0.000 0.000 0.000
M1T CAJ C C 0.000 -0.475 -1.032 0.410
M1T CAH C CH2 0.000 0.427 -2.122 0.928
M1T HAH H H 0.000 0.282 -3.027 0.334
M1T HAHA H H 0.000 0.182 -2.331 1.972
M1T OAI O O2 0.000 1.788 -1.700 0.832
M1T CAA C CH3 0.000 2.731 -2.668 1.301
M1T HAAB H H 0.000 2.542 -2.881 2.321
M1T HAAA H H 0.000 2.639 -3.557 0.732
M1T HAA H H 0.000 3.713 -2.284 1.198
M1T CAF C CH2 0.000 -1.969 -1.229 0.403
M1T HAF H H 0.000 -2.318 -1.398 1.424
M1T HAFA H H 0.000 -2.218 -2.095 -0.214
M1T CAE C CH2 0.000 -2.646 0.018 -0.169
M1T HAE H H 0.000 -2.295 0.186 -1.190
M1T HAEA H H 0.000 -2.394 0.883 0.448
M1T CAG C CH2 0.000 -4.162 -0.182 -0.176
M1T HAG H H 0.000 -4.511 -0.351 0.845
M1T HAGA H H 0.000 -4.411 -1.048 -0.793
M1T CAK C CH1 0.000 -4.838 1.065 -0.748
M1T HAK H H 0.000 -4.421 1.286 -1.741
M1T OAD O OH1 0.000 -4.608 2.174 0.124
M1T HOAD H H 0.000 -4.976 1.980 0.996
M1T OAC O OH1 0.000 -6.244 0.835 -0.863
M1T HOAC H H 0.000 -6.671 1.624 -1.224
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
M1T OAB n/a CAJ START
M1T CAJ OAB CAF .
M1T CAH CAJ OAI .
M1T HAH CAH . .
M1T HAHA CAH . .
M1T OAI CAH CAA .
M1T CAA OAI HAA .
M1T HAAB CAA . .
M1T HAAA CAA . .
M1T HAA CAA . .
M1T CAF CAJ CAE .
M1T HAF CAF . .
M1T HAFA CAF . .
M1T CAE CAF CAG .
M1T HAE CAE . .
M1T HAEA CAE . .
M1T CAG CAE CAK .
M1T HAG CAG . .
M1T HAGA CAG . .
M1T CAK CAG OAC .
M1T HAK CAK . .
M1T OAD CAK HOAD .
M1T HOAD OAD . .
M1T OAC CAK HOAC .
M1T HOAC OAC . END
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
M1T CAA OAI single 1.426 0.020
M1T CAJ OAB double 1.220 0.020
M1T OAC CAK single 1.432 0.020
M1T OAD CAK single 1.432 0.020
M1T CAE CAF single 1.524 0.020
M1T CAG CAE single 1.524 0.020
M1T CAF CAJ single 1.510 0.020
M1T CAK CAG single 1.524 0.020
M1T OAI CAH single 1.426 0.020
M1T CAH CAJ single 1.510 0.020
M1T HAA CAA single 1.059 0.020
M1T HAAA CAA single 1.059 0.020
M1T HAAB CAA single 1.059 0.020
M1T HOAC OAC single 0.967 0.020
M1T HOAD OAD single 0.967 0.020
M1T HAE CAE single 1.092 0.020
M1T HAEA CAE single 1.092 0.020
M1T HAF CAF single 1.092 0.020
M1T HAFA CAF single 1.092 0.020
M1T HAG CAG single 1.092 0.020
M1T HAGA CAG single 1.092 0.020
M1T HAH CAH single 1.092 0.020
M1T HAHA CAH single 1.092 0.020
M1T HAK CAK single 1.099 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
M1T OAB CAJ CAH 120.500 3.000
M1T OAB CAJ CAF 120.500 3.000
M1T CAH CAJ CAF 120.000 3.000
M1T CAJ CAH HAH 109.470 3.000
M1T CAJ CAH HAHA 109.470 3.000
M1T CAJ CAH OAI 109.470 3.000
M1T HAH CAH HAHA 107.900 3.000
M1T HAH CAH OAI 109.470 3.000
M1T HAHA CAH OAI 109.470 3.000
M1T CAH OAI CAA 111.800 3.000
M1T OAI CAA HAAB 109.470 3.000
M1T OAI CAA HAAA 109.470 3.000
M1T OAI CAA HAA 109.470 3.000
M1T HAAB CAA HAAA 109.470 3.000
M1T HAAB CAA HAA 109.470 3.000
M1T HAAA CAA HAA 109.470 3.000
M1T CAJ CAF HAF 109.470 3.000
M1T CAJ CAF HAFA 109.470 3.000
M1T CAJ CAF CAE 109.470 3.000
M1T HAF CAF HAFA 107.900 3.000
M1T HAF CAF CAE 109.470 3.000
M1T HAFA CAF CAE 109.470 3.000
M1T CAF CAE HAE 109.470 3.000
M1T CAF CAE HAEA 109.470 3.000
M1T CAF CAE CAG 111.000 3.000
M1T HAE CAE HAEA 107.900 3.000
M1T HAE CAE CAG 109.470 3.000
M1T HAEA CAE CAG 109.470 3.000
M1T CAE CAG HAG 109.470 3.000
M1T CAE CAG HAGA 109.470 3.000
M1T CAE CAG CAK 111.000 3.000
M1T HAG CAG HAGA 107.900 3.000
M1T HAG CAG CAK 109.470 3.000
M1T HAGA CAG CAK 109.470 3.000
M1T CAG CAK HAK 108.340 3.000
M1T CAG CAK OAD 109.470 3.000
M1T CAG CAK OAC 109.470 3.000
M1T HAK CAK OAD 109.470 3.000
M1T HAK CAK OAC 109.470 3.000
M1T OAD CAK OAC 109.500 3.000
M1T CAK OAD HOAD 109.470 3.000
M1T CAK OAC HOAC 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
M1T var_1 OAB CAJ CAH OAI 0.049 20.000 3
M1T var_2 CAJ CAH OAI CAA 179.984 20.000 1
M1T var_3 CAH OAI CAA HAA 179.999 20.000 1
M1T var_4 OAB CAJ CAF CAE -0.002 20.000 3
M1T var_5 CAJ CAF CAE CAG -179.980 20.000 3
M1T var_6 CAF CAE CAG CAK 180.000 20.000 3
M1T var_7 CAE CAG CAK OAC 175.011 20.000 3
M1T var_8 CAG CAK OAD HOAD -60.040 20.000 1
M1T var_9 CAG CAK OAC HOAC 179.968 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
M1T chir_01 CAK OAC OAD CAG 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
M1T plan-1 CAJ 0.020
M1T plan-1 OAB 0.000
M1T plan-1 CAF 0.000
M1T plan-1 CAH 0.000
# ------------------------------------------------------
|
