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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
MBH MBH '(1R)-1-benzyl-1-(carboxymethyl)-1-me' non-polymer 28 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MBH
#
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
MBH OXT O OC -0.500 0.000 0.000 0.000
MBH CA1 C C 0.000 -1.240 0.013 -0.169
MBH O O OC -0.500 -1.853 1.102 -0.220
MBH CA2 C CH2 0.000 -1.993 -1.285 -0.313
MBH HA21 H H 0.000 -1.839 -1.896 0.579
MBH HA22 H H 0.000 -1.628 -1.823 -1.190
MBH N1 N NT 1.000 -3.426 -1.002 -0.472
MBH N2 N NH2 0.000 -3.625 -0.141 -1.627
MBH HN22 H H 0.000 -4.085 -0.492 -2.464
MBH HN21 H H 0.000 -3.307 0.825 -1.617
MBH C1M C CH3 0.000 -4.154 -2.263 -0.671
MBH H1M3 H H 0.000 -4.010 -2.890 0.170
MBH H1M2 H H 0.000 -5.187 -2.060 -0.787
MBH H1M1 H H 0.000 -3.790 -2.747 -1.540
MBH C C CH2 0.000 -3.931 -0.330 0.732
MBH H1 H H 0.000 -3.324 0.555 0.935
MBH H2A H H 0.000 -3.871 -1.013 1.581
MBH C1 C CR6 0.000 -5.364 0.081 0.515
MBH C6 C CR16 0.000 -5.654 1.325 -0.013
MBH H6 H H 0.000 -4.851 2.006 -0.267
MBH C5 C CR16 0.000 -6.968 1.701 -0.216
MBH H5 H H 0.000 -7.195 2.673 -0.637
MBH C4 C CR16 0.000 -7.994 0.835 0.118
MBH H4 H H 0.000 -9.024 1.130 -0.039
MBH C3 C CR16 0.000 -7.704 -0.407 0.651
MBH H3 H H 0.000 -8.508 -1.084 0.913
MBH C2 C CR16 0.000 -6.390 -0.784 0.849
MBH H2 H H 0.000 -6.163 -1.757 1.267
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
MBH OXT n/a CA1 START
MBH CA1 OXT CA2 .
MBH O CA1 . .
MBH CA2 CA1 N1 .
MBH HA21 CA2 . .
MBH HA22 CA2 . .
MBH N1 CA2 C .
MBH N2 N1 HN21 .
MBH HN22 N2 . .
MBH HN21 N2 . .
MBH C1M N1 H1M1 .
MBH H1M3 C1M . .
MBH H1M2 C1M . .
MBH H1M1 C1M . .
MBH C N1 C1 .
MBH H1 C . .
MBH H2A C . .
MBH C1 C C6 .
MBH C6 C1 C5 .
MBH H6 C6 . .
MBH C5 C6 C4 .
MBH H5 C5 . .
MBH C4 C5 C3 .
MBH H4 C4 . .
MBH C3 C4 C2 .
MBH H3 C3 . .
MBH C2 C3 H2 .
MBH H2 C2 . END
MBH C1 C2 . 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
MBH N2 N1 single 1.410 0.020
MBH C N1 single 1.469 0.020
MBH C1M N1 single 1.469 0.020
MBH N1 CA2 single 1.469 0.020
MBH HN21 N2 single 1.010 0.020
MBH HN22 N2 single 1.010 0.020
MBH C1 C single 1.511 0.020
MBH H1 C single 1.092 0.020
MBH H2A C single 1.092 0.020
MBH C1 C2 double 1.390 0.020
MBH C6 C1 single 1.390 0.020
MBH C2 C3 single 1.390 0.020
MBH H2 C2 single 1.083 0.020
MBH C3 C4 double 1.390 0.020
MBH H3 C3 single 1.083 0.020
MBH C4 C5 single 1.390 0.020
MBH H4 C4 single 1.083 0.020
MBH C5 C6 double 1.390 0.020
MBH H5 C5 single 1.083 0.020
MBH H6 C6 single 1.083 0.020
MBH H1M1 C1M single 1.059 0.020
MBH H1M2 C1M single 1.059 0.020
MBH H1M3 C1M single 1.059 0.020
MBH CA2 CA1 single 1.510 0.020
MBH HA21 CA2 single 1.092 0.020
MBH HA22 CA2 single 1.092 0.020
MBH O CA1 deloc 1.250 0.020
MBH CA1 OXT 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
MBH OXT CA1 O 123.000 3.000
MBH OXT CA1 CA2 118.500 3.000
MBH O CA1 CA2 118.500 3.000
MBH CA1 CA2 HA21 109.470 3.000
MBH CA1 CA2 HA22 109.470 3.000
MBH CA1 CA2 N1 109.500 3.000
MBH HA21 CA2 HA22 107.900 3.000
MBH HA21 CA2 N1 109.470 3.000
MBH HA22 CA2 N1 109.470 3.000
MBH CA2 N1 N2 109.500 3.000
MBH CA2 N1 C1M 109.470 3.000
MBH CA2 N1 C 109.470 3.000
MBH N2 N1 C1M 109.500 3.000
MBH N2 N1 C 109.500 3.000
MBH C1M N1 C 109.470 3.000
MBH N1 N2 HN22 120.000 3.000
MBH N1 N2 HN21 120.000 3.000
MBH HN22 N2 HN21 120.000 3.000
MBH N1 C1M H1M3 109.470 3.000
MBH N1 C1M H1M2 109.470 3.000
MBH N1 C1M H1M1 109.470 3.000
MBH H1M3 C1M H1M2 109.470 3.000
MBH H1M3 C1M H1M1 109.470 3.000
MBH H1M2 C1M H1M1 109.470 3.000
MBH N1 C H1 109.470 3.000
MBH N1 C H2A 109.470 3.000
MBH N1 C C1 109.500 3.000
MBH H1 C H2A 107.900 3.000
MBH H1 C C1 109.470 3.000
MBH H2A C C1 109.470 3.000
MBH C C1 C6 120.000 3.000
MBH C C1 C2 120.000 3.000
MBH C6 C1 C2 120.000 3.000
MBH C1 C6 H6 120.000 3.000
MBH C1 C6 C5 120.000 3.000
MBH H6 C6 C5 120.000 3.000
MBH C6 C5 H5 120.000 3.000
MBH C6 C5 C4 120.000 3.000
MBH H5 C5 C4 120.000 3.000
MBH C5 C4 H4 120.000 3.000
MBH C5 C4 C3 120.000 3.000
MBH H4 C4 C3 120.000 3.000
MBH C4 C3 H3 120.000 3.000
MBH C4 C3 C2 120.000 3.000
MBH H3 C3 C2 120.000 3.000
MBH C3 C2 H2 120.000 3.000
MBH C3 C2 C1 120.000 3.000
MBH H2 C2 C1 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
MBH var_1 OXT CA1 CA2 N1 178.867 20.000 3
MBH var_2 CA1 CA2 N1 C -62.425 20.000 1
MBH var_3 CA2 N1 N2 HN21 -68.755 20.000 1
MBH var_4 CA2 N1 C1M H1M1 -59.971 20.000 1
MBH var_5 CA2 N1 C C1 174.485 20.000 1
MBH var_6 N1 C C1 C6 -90.280 20.000 2
MBH CONST_1 C C1 C2 C3 180.000 0.000 0
MBH CONST_2 C C1 C6 C5 180.000 0.000 0
MBH CONST_3 C1 C6 C5 C4 0.000 0.000 0
MBH CONST_4 C6 C5 C4 C3 0.000 0.000 0
MBH CONST_5 C5 C4 C3 C2 0.000 0.000 0
MBH CONST_6 C4 C3 C2 C1 0.000 0.000 0
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
MBH chir_01 N1 N2 C C1M 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
MBH plan-1 N2 0.020
MBH plan-1 N1 0.020
MBH plan-1 HN21 0.020
MBH plan-1 HN22 0.020
MBH plan-2 C1 0.020
MBH plan-2 C 0.020
MBH plan-2 C2 0.020
MBH plan-2 C6 0.020
MBH plan-2 C3 0.020
MBH plan-2 C4 0.020
MBH plan-2 C5 0.020
MBH plan-2 H2 0.020
MBH plan-2 H3 0.020
MBH plan-2 H4 0.020
MBH plan-2 H5 0.020
MBH plan-2 H6 0.020
MBH plan-3 CA1 0.020
MBH plan-3 CA2 0.020
MBH plan-3 O 0.020
MBH plan-3 OXT 0.020
# ------------------------------------------------------
|
