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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
MIC MIC 'ALPHA-METHYLISOCITRIC ACID ' non-polymer 21 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MIC
#
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
MIC O6 O OC -0.500 0.000 0.000 0.000
MIC C6 C C 0.000 -1.226 0.239 -0.074
MIC O5 O OC -0.500 -1.680 0.879 -1.048
MIC C3 C CH1 0.000 -2.153 -0.241 1.012
MIC H3 H H 0.000 -2.097 -1.336 1.083
MIC C2 C CT 0.000 -3.586 0.176 0.679
MIC O7 O OH1 0.000 -3.659 1.600 0.586
MIC HO7 H H 0.000 -3.063 1.908 -0.111
MIC CM2 C CH3 0.000 -4.529 -0.311 1.781
MIC HM23 H H 0.000 -4.243 0.118 2.707
MIC HM22 H H 0.000 -5.522 -0.023 1.551
MIC HM21 H H 0.000 -4.476 -1.367 1.851
MIC C1 C C 0.000 -3.994 -0.435 -0.637
MIC O2 O OC -0.500 -4.002 -1.678 -0.774
MIC O1 O OC -0.500 -4.326 0.302 -1.592
MIC C4 C CH2 0.000 -1.740 0.379 2.348
MIC H41 H H 0.000 -2.487 0.138 3.107
MIC H42 H H 0.000 -1.669 1.463 2.239
MIC C5 C C 0.000 -0.401 -0.173 2.765
MIC O3 O OC -0.500 0.112 -1.118 2.125
MIC O4 O OC -0.500 0.197 0.312 3.751
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
MIC O6 n/a C6 START
MIC C6 O6 C3 .
MIC O5 C6 . .
MIC C3 C6 C4 .
MIC H3 C3 . .
MIC C2 C3 C1 .
MIC O7 C2 HO7 .
MIC HO7 O7 . .
MIC CM2 C2 HM21 .
MIC HM23 CM2 . .
MIC HM22 CM2 . .
MIC HM21 CM2 . .
MIC C1 C2 O1 .
MIC O2 C1 . .
MIC O1 C1 . .
MIC C4 C3 C5 .
MIC H41 C4 . .
MIC H42 C4 . .
MIC C5 C4 O4 .
MIC O3 C5 . .
MIC O4 C5 . 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
MIC O1 C1 deloc 1.250 0.020
MIC O2 C1 deloc 1.250 0.020
MIC C1 C2 single 1.507 0.020
MIC CM2 C2 single 1.524 0.020
MIC O7 C2 single 1.432 0.020
MIC C2 C3 single 1.524 0.020
MIC HM21 CM2 single 1.059 0.020
MIC HM22 CM2 single 1.059 0.020
MIC HM23 CM2 single 1.059 0.020
MIC HO7 O7 single 0.967 0.020
MIC C4 C3 single 1.524 0.020
MIC C3 C6 single 1.500 0.020
MIC H3 C3 single 1.099 0.020
MIC C5 C4 single 1.510 0.020
MIC H41 C4 single 1.092 0.020
MIC H42 C4 single 1.092 0.020
MIC O3 C5 deloc 1.250 0.020
MIC O4 C5 deloc 1.250 0.020
MIC O5 C6 deloc 1.250 0.020
MIC C6 O6 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
MIC O6 C6 O5 123.000 3.000
MIC O6 C6 C3 118.500 3.000
MIC O5 C6 C3 118.500 3.000
MIC C6 C3 H3 108.810 3.000
MIC C6 C3 C2 109.470 3.000
MIC C6 C3 C4 109.470 3.000
MIC H3 C3 C2 108.340 3.000
MIC H3 C3 C4 108.340 3.000
MIC C2 C3 C4 111.000 3.000
MIC C3 C2 O7 109.470 3.000
MIC C3 C2 CM2 111.000 3.000
MIC C3 C2 C1 109.470 3.000
MIC O7 C2 CM2 109.470 3.000
MIC O7 C2 C1 109.470 3.000
MIC CM2 C2 C1 109.470 3.000
MIC C2 O7 HO7 109.470 3.000
MIC C2 CM2 HM23 109.470 3.000
MIC C2 CM2 HM22 109.470 3.000
MIC C2 CM2 HM21 109.470 3.000
MIC HM23 CM2 HM22 109.470 3.000
MIC HM23 CM2 HM21 109.470 3.000
MIC HM22 CM2 HM21 109.470 3.000
MIC C2 C1 O2 118.500 3.000
MIC C2 C1 O1 118.500 3.000
MIC O2 C1 O1 123.000 3.000
MIC C3 C4 H41 109.470 3.000
MIC C3 C4 H42 109.470 3.000
MIC C3 C4 C5 109.470 3.000
MIC H41 C4 H42 107.900 3.000
MIC H41 C4 C5 109.470 3.000
MIC H42 C4 C5 109.470 3.000
MIC C4 C5 O3 118.500 3.000
MIC C4 C5 O4 118.500 3.000
MIC O3 C5 O4 123.000 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
MIC var_1 O6 C6 C3 C4 60.215 20.000 3
MIC var_2 C6 C3 C2 C1 60.002 20.000 1
MIC var_3 C3 C2 O7 HO7 59.978 20.000 1
MIC var_4 C3 C2 CM2 HM21 -60.010 20.000 1
MIC var_5 C3 C2 C1 O1 -120.023 20.000 1
MIC var_6 C6 C3 C4 C5 -67.378 20.000 3
MIC var_7 C3 C4 C5 O4 171.798 20.000 3
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
MIC chir_01 C2 C1 CM2 O7 positiv
MIC chir_02 C3 C2 C4 C6 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
MIC plan-1 C1 0.020
MIC plan-1 O1 0.020
MIC plan-1 O2 0.020
MIC plan-1 C2 0.020
MIC plan-2 C5 0.020
MIC plan-2 C4 0.020
MIC plan-2 O3 0.020
MIC plan-2 O4 0.020
MIC plan-3 C6 0.020
MIC plan-3 C3 0.020
MIC plan-3 O5 0.020
MIC plan-3 O6 0.020
# ------------------------------------------------------
|
