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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
3MM 3MM '(1R)-1-CARBOXY-N,N,N-TRIMETHYL-3-(ME' non-polymer 29 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3MM
#
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
3MM OXT O OC -0.500 0.000 0.000 0.000
3MM CAJ C C 0.000 -1.159 0.064 0.467
3MM OAF O OC -0.500 -1.330 0.203 1.699
3MM CAK C CH1 0.000 -2.348 -0.026 -0.454
3MM HAK H H 0.000 -2.047 0.263 -1.471
3MM NAL N NT 1.000 -3.404 0.878 0.020
3MM CAD C CH3 0.000 -4.266 1.258 -1.107
3MM H3AD H H 0.000 -4.908 2.046 -0.810
3MM H2AD H H 0.000 -3.666 1.579 -1.918
3MM H1AD H H 0.000 -4.846 0.423 -1.405
3MM CAC C CH3 0.000 -2.795 2.084 0.597
3MM H3AC H H 0.000 -3.555 2.722 0.966
3MM H2AC H H 0.000 -2.150 1.808 1.391
3MM H1AC H H 0.000 -2.240 2.591 -0.149
3MM CAB C CH3 0.000 -4.208 0.198 1.044
3MM H3AB H H 0.000 -4.875 0.891 1.487
3MM H2AB H H 0.000 -4.761 -0.587 0.596
3MM H1AB H H 0.000 -3.569 -0.202 1.788
3MM CAH C CH2 0.000 -2.875 -1.462 -0.468
3MM H1AH H H 0.000 -3.268 -1.713 0.519
3MM H2AH H H 0.000 -2.060 -2.145 -0.718
3MM CAG C CH2 0.000 -3.987 -1.588 -1.510
3MM H1AG H H 0.000 -3.633 -1.202 -2.468
3MM H2AG H H 0.000 -4.856 -1.012 -1.185
3MM SAI S S2 0.000 -4.450 -3.332 -1.693
3MM CAA C CH3 0.000 -5.760 -3.277 -2.948
3MM H3AA H H 0.000 -5.382 -2.863 -3.851
3MM H2AA H H 0.000 -6.118 -4.258 -3.144
3MM H1AA H H 0.000 -6.568 -2.678 -2.606
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
3MM OXT n/a CAJ START
3MM CAJ OXT CAK .
3MM OAF CAJ . .
3MM CAK CAJ CAH .
3MM HAK CAK . .
3MM NAL CAK CAB .
3MM CAD NAL H1AD .
3MM H3AD CAD . .
3MM H2AD CAD . .
3MM H1AD CAD . .
3MM CAC NAL H1AC .
3MM H3AC CAC . .
3MM H2AC CAC . .
3MM H1AC CAC . .
3MM CAB NAL H1AB .
3MM H3AB CAB . .
3MM H2AB CAB . .
3MM H1AB CAB . .
3MM CAH CAK CAG .
3MM H1AH CAH . .
3MM H2AH CAH . .
3MM CAG CAH SAI .
3MM H1AG CAG . .
3MM H2AG CAG . .
3MM SAI CAG CAA .
3MM CAA SAI H1AA .
3MM H3AA CAA . .
3MM H2AA CAA . .
3MM H1AA CAA . 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
3MM CAA SAI single 1.762 0.020
3MM SAI CAG single 1.762 0.020
3MM CAG CAH single 1.524 0.020
3MM CAH CAK single 1.524 0.020
3MM CAK CAJ single 1.500 0.020
3MM NAL CAK single 1.469 0.020
3MM OAF CAJ deloc 1.250 0.020
3MM CAJ OXT deloc 1.250 0.020
3MM CAB NAL single 1.469 0.020
3MM CAC NAL single 1.469 0.020
3MM CAD NAL single 1.469 0.020
3MM H1AA CAA single 1.059 0.020
3MM H2AA CAA single 1.059 0.020
3MM H3AA CAA single 1.059 0.020
3MM H1AG CAG single 1.092 0.020
3MM H2AG CAG single 1.092 0.020
3MM H1AH CAH single 1.092 0.020
3MM H2AH CAH single 1.092 0.020
3MM HAK CAK single 1.099 0.020
3MM H1AB CAB single 1.059 0.020
3MM H2AB CAB single 1.059 0.020
3MM H3AB CAB single 1.059 0.020
3MM H1AC CAC single 1.059 0.020
3MM H2AC CAC single 1.059 0.020
3MM H3AC CAC single 1.059 0.020
3MM H1AD CAD single 1.059 0.020
3MM H2AD CAD single 1.059 0.020
3MM H3AD CAD 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
3MM OXT CAJ OAF 123.000 3.000
3MM OXT CAJ CAK 118.500 3.000
3MM OAF CAJ CAK 118.500 3.000
3MM CAJ CAK HAK 108.810 3.000
3MM CAJ CAK NAL 109.500 3.000
3MM CAJ CAK CAH 109.470 3.000
3MM HAK CAK NAL 109.500 3.000
3MM HAK CAK CAH 108.340 3.000
3MM NAL CAK CAH 109.500 3.000
3MM CAK NAL CAD 109.470 3.000
3MM CAK NAL CAC 109.470 3.000
3MM CAK NAL CAB 109.470 3.000
3MM CAD NAL CAC 109.470 3.000
3MM CAD NAL CAB 109.470 3.000
3MM CAC NAL CAB 109.470 3.000
3MM NAL CAD H3AD 109.470 3.000
3MM NAL CAD H2AD 109.470 3.000
3MM NAL CAD H1AD 109.470 3.000
3MM H3AD CAD H2AD 109.470 3.000
3MM H3AD CAD H1AD 109.470 3.000
3MM H2AD CAD H1AD 109.470 3.000
3MM NAL CAC H3AC 109.470 3.000
3MM NAL CAC H2AC 109.470 3.000
3MM NAL CAC H1AC 109.470 3.000
3MM H3AC CAC H2AC 109.470 3.000
3MM H3AC CAC H1AC 109.470 3.000
3MM H2AC CAC H1AC 109.470 3.000
3MM NAL CAB H3AB 109.470 3.000
3MM NAL CAB H2AB 109.470 3.000
3MM NAL CAB H1AB 109.470 3.000
3MM H3AB CAB H2AB 109.470 3.000
3MM H3AB CAB H1AB 109.470 3.000
3MM H2AB CAB H1AB 109.470 3.000
3MM CAK CAH H1AH 109.470 3.000
3MM CAK CAH H2AH 109.470 3.000
3MM CAK CAH CAG 111.000 3.000
3MM H1AH CAH H2AH 107.900 3.000
3MM H1AH CAH CAG 109.470 3.000
3MM H2AH CAH CAG 109.470 3.000
3MM CAH CAG H1AG 109.470 3.000
3MM CAH CAG H2AG 109.470 3.000
3MM CAH CAG SAI 109.500 3.000
3MM H1AG CAG H2AG 107.900 3.000
3MM H1AG CAG SAI 109.500 3.000
3MM H2AG CAG SAI 109.500 3.000
3MM CAG SAI CAA 102.997 3.000
3MM SAI CAA H3AA 109.500 3.000
3MM SAI CAA H2AA 109.500 3.000
3MM SAI CAA H1AA 109.500 3.000
3MM H3AA CAA H2AA 109.470 3.000
3MM H3AA CAA H1AA 109.470 3.000
3MM H2AA CAA H1AA 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
3MM var_1 OXT CAJ CAK CAH 97.089 20.000 3
3MM var_2 CAJ CAK NAL CAB -85.009 20.000 1
3MM var_3 CAK NAL CAD H1AD 70.696 20.000 1
3MM var_4 CAK NAL CAC H1AC 61.758 20.000 1
3MM var_5 CAK NAL CAB H1AB 51.710 20.000 1
3MM var_6 CAJ CAK CAH CAG -174.169 20.000 3
3MM var_7 CAK CAH CAG SAI 172.089 20.000 3
3MM var_8 CAH CAG SAI CAA 179.995 20.000 1
3MM var_9 CAG SAI CAA H1AA -59.978 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
3MM chir_01 CAK CAH CAJ NAL positiv
3MM chir_02 NAL CAK CAB CAC 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
3MM plan-1 CAJ 0.020
3MM plan-1 CAK 0.000
3MM plan-1 OAF 0.000
3MM plan-1 OXT 0.000
# ------------------------------------------------------
|
