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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
MLL MLL 'METHYL L-LEUCINATE ' non-polymer 25 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MLL
#
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
MLL O O O -0.500 0.000 0.000 0.000
MLL C C C 0.000 -0.463 0.728 0.906
MLL O9 O O2 -0.500 -0.488 1.978 0.898
MLL C10 C CH3 0.000 0.066 2.715 -0.266
MLL H103 H H 0.000 -0.155 2.196 -1.168
MLL H102 H H 0.000 -0.357 3.689 -0.320
MLL H101 H H 0.000 1.122 2.806 -0.174
MLL CA C CH1 0.000 -1.032 0.225 2.219
MLL HA H H 0.000 -1.029 -0.874 2.218
MLL N N NH2 0.000 -0.152 0.703 3.254
MLL H2 H H 0.000 0.727 1.131 3.007
MLL H H H 0.000 -0.418 0.607 4.222
MLL CB C CH2 0.000 -2.470 0.725 2.393
MLL HB2 H H 0.000 -2.429 1.816 2.362
MLL HB3 H H 0.000 -2.798 0.402 3.383
MLL CG C CH1 0.000 -3.462 0.216 1.329
MLL HG H H 0.000 -3.122 0.565 0.344
MLL CD1 C CH3 0.000 -4.882 0.737 1.560
MLL HD13 H H 0.000 -5.541 0.292 0.860
MLL HD12 H H 0.000 -5.194 0.494 2.542
MLL HD11 H H 0.000 -4.897 1.790 1.436
MLL CD2 C CH3 0.000 -3.471 -1.315 1.319
MLL HD23 H H 0.000 -3.792 -1.674 2.263
MLL HD22 H H 0.000 -4.132 -1.661 0.568
MLL HD21 H H 0.000 -2.494 -1.674 1.121
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
MLL O n/a C START
MLL C O CA .
MLL O9 C C10 .
MLL C10 O9 H101 .
MLL H103 C10 . .
MLL H102 C10 . .
MLL H101 C10 . .
MLL CA C CB .
MLL HA CA . .
MLL N CA H .
MLL H2 N . .
MLL H N . .
MLL CB CA CG .
MLL HB2 CB . .
MLL HB3 CB . .
MLL CG CB CD2 .
MLL HG CG . .
MLL CD1 CG HD11 .
MLL HD13 CD1 . .
MLL HD12 CD1 . .
MLL HD11 CD1 . .
MLL CD2 CG HD21 .
MLL HD23 CD2 . .
MLL HD22 CD2 . .
MLL HD21 CD2 . 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
MLL N CA single 1.450 0.020
MLL H N single 1.010 0.020
MLL H2 N single 1.010 0.020
MLL CB CA single 1.524 0.020
MLL CA C single 1.500 0.020
MLL HA CA single 1.099 0.020
MLL CG CB single 1.524 0.020
MLL HB2 CB single 1.092 0.020
MLL HB3 CB single 1.092 0.020
MLL CD2 CG single 1.524 0.020
MLL CD1 CG single 1.524 0.020
MLL HG CG single 1.099 0.020
MLL HD21 CD2 single 1.059 0.020
MLL HD22 CD2 single 1.059 0.020
MLL HD23 CD2 single 1.059 0.020
MLL HD11 CD1 single 1.059 0.020
MLL HD12 CD1 single 1.059 0.020
MLL HD13 CD1 single 1.059 0.020
MLL C O deloc 1.220 0.020
MLL O9 C deloc 1.454 0.020
MLL C10 O9 single 1.426 0.020
MLL H101 C10 single 1.059 0.020
MLL H102 C10 single 1.059 0.020
MLL H103 C10 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
MLL O C O9 119.000 3.000
MLL O C CA 120.500 3.000
MLL O9 C CA 120.000 3.000
MLL C O9 C10 120.000 3.000
MLL O9 C10 H103 109.470 3.000
MLL O9 C10 H102 109.470 3.000
MLL O9 C10 H101 109.470 3.000
MLL H103 C10 H102 109.470 3.000
MLL H103 C10 H101 109.470 3.000
MLL H102 C10 H101 109.470 3.000
MLL C CA HA 108.810 3.000
MLL C CA N 109.470 3.000
MLL C CA CB 109.470 3.000
MLL HA CA N 109.470 3.000
MLL HA CA CB 108.340 3.000
MLL N CA CB 109.470 3.000
MLL CA N H2 120.000 3.000
MLL CA N H 120.000 3.000
MLL H2 N H 120.000 3.000
MLL CA CB HB2 109.470 3.000
MLL CA CB HB3 109.470 3.000
MLL CA CB CG 111.000 3.000
MLL HB2 CB HB3 107.900 3.000
MLL HB2 CB CG 109.470 3.000
MLL HB3 CB CG 109.470 3.000
MLL CB CG HG 108.340 3.000
MLL CB CG CD1 111.000 3.000
MLL CB CG CD2 111.000 3.000
MLL HG CG CD1 108.340 3.000
MLL HG CG CD2 108.340 3.000
MLL CD1 CG CD2 111.000 3.000
MLL CG CD1 HD13 109.470 3.000
MLL CG CD1 HD12 109.470 3.000
MLL CG CD1 HD11 109.470 3.000
MLL HD13 CD1 HD12 109.470 3.000
MLL HD13 CD1 HD11 109.470 3.000
MLL HD12 CD1 HD11 109.470 3.000
MLL CG CD2 HD23 109.470 3.000
MLL CG CD2 HD22 109.470 3.000
MLL CG CD2 HD21 109.470 3.000
MLL HD23 CD2 HD22 109.470 3.000
MLL HD23 CD2 HD21 109.470 3.000
MLL HD22 CD2 HD21 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
MLL var_1 O C O9 C10 0.009 20.000 1
MLL var_2 C O9 C10 H101 -82.543 20.000 1
MLL var_3 O C CA CB -123.323 20.000 3
MLL var_4 C CA N H 170.497 20.000 1
MLL var_5 C CA CB CG 62.883 20.000 3
MLL var_6 CA CB CG CD2 57.179 20.000 3
MLL var_7 CB CG CD1 HD11 65.171 20.000 3
MLL var_8 CB CG CD2 HD21 -58.334 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
MLL chir_01 CA N CB C negativ
MLL chir_02 CG CB CD2 CD1 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
MLL plan-1 N 0.020
MLL plan-1 CA 0.020
MLL plan-1 H 0.020
MLL plan-1 H2 0.020
MLL plan-2 C 0.020
MLL plan-2 CA 0.020
MLL plan-2 O 0.020
MLL plan-2 O9 0.020
# ------------------------------------------------------
|
