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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
RM2 RM2 '4-HYDROXY-N-PROPARGYL-1(R)-AMINOINDA' non-polymer 27 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_RM2
#
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
RM2 O4 O OH1 0.000 0.000 0.000 0.000
RM2 H4 H H 0.000 0.205 -0.147 0.933
RM2 C4 C CR6 0.000 -1.230 0.567 -0.108
RM2 C3 C CR6 0.000 -2.357 -0.237 -0.232
RM2 C2 C CH2 0.000 -2.487 -1.745 -0.261
RM2 H2C1 H H 0.000 -1.866 -2.215 0.504
RM2 H2C2 H H 0.000 -2.226 -2.151 -1.241
RM2 C1 C CH2 0.000 -3.975 -2.028 0.036
RM2 H1C2 H H 0.000 -4.176 -2.167 1.100
RM2 H1C1 H H 0.000 -4.364 -2.882 -0.522
RM2 C5 C CR16 0.000 -1.359 1.947 -0.101
RM2 H5 H H 0.000 -0.481 2.574 -0.008
RM2 C6 C CR16 0.000 -2.610 2.523 -0.212
RM2 H6 H H 0.000 -2.712 3.601 -0.207
RM2 C7 C CR16 0.000 -3.730 1.722 -0.331
RM2 H7 H H 0.000 -4.710 2.176 -0.418
RM2 C8 C CR6 0.000 -3.606 0.343 -0.339
RM2 C9 C CH1 0.000 -4.663 -0.736 -0.454
RM2 H9 H H 0.000 -4.981 -0.847 -1.500
RM2 N10 N N 0.000 -5.811 -0.415 0.395
RM2 C11 C C1 0.000 -6.990 -0.291 -0.128
RM2 H11 H H 0.000 -7.125 -0.423 -1.188
RM2 C12 C C1 0.000 -8.142 0.030 0.724
RM2 H12 H H 0.000 -8.007 0.163 1.784
RM2 C13 C C2 0.000 -9.352 0.157 0.186
RM2 H132 H H 0.000 -9.491 0.025 -0.876
RM2 H131 H H 0.000 -10.201 0.393 0.809
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
RM2 O4 n/a C4 START
RM2 H4 O4 . .
RM2 C4 O4 C5 .
RM2 C3 C4 C2 .
RM2 C2 C3 C1 .
RM2 H2C1 C2 . .
RM2 H2C2 C2 . .
RM2 C1 C2 H1C1 .
RM2 H1C2 C1 . .
RM2 H1C1 C1 . .
RM2 C5 C4 C6 .
RM2 H5 C5 . .
RM2 C6 C5 C7 .
RM2 H6 C6 . .
RM2 C7 C6 C8 .
RM2 H7 C7 . .
RM2 C8 C7 C9 .
RM2 C9 C8 N10 .
RM2 H9 C9 . .
RM2 N10 C9 C11 .
RM2 C11 N10 C12 .
RM2 H11 C11 . .
RM2 C12 C11 C13 .
RM2 H12 C12 . .
RM2 C13 C12 H131 .
RM2 H132 C13 . .
RM2 H131 C13 . END
RM2 C9 C1 . ADD
RM2 C3 C8 . 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
RM2 C13 C12 double 1.320 0.020
RM2 H131 C13 single 1.077 0.020
RM2 H132 C13 single 1.077 0.020
RM2 C12 C11 single 1.460 0.020
RM2 H12 C12 single 1.077 0.020
RM2 C11 N10 double 1.260 0.020
RM2 H11 C11 single 1.077 0.020
RM2 N10 C9 single 1.455 0.020
RM2 C9 C1 single 1.524 0.020
RM2 C9 C8 single 1.480 0.020
RM2 H9 C9 single 1.099 0.020
RM2 C1 C2 single 1.524 0.020
RM2 H1C1 C1 single 1.092 0.020
RM2 H1C2 C1 single 1.092 0.020
RM2 C2 C3 single 1.511 0.020
RM2 H2C1 C2 single 1.092 0.020
RM2 H2C2 C2 single 1.092 0.020
RM2 C3 C8 double 1.487 0.020
RM2 C3 C4 single 1.487 0.020
RM2 C8 C7 single 1.390 0.020
RM2 C7 C6 double 1.390 0.020
RM2 H7 C7 single 1.083 0.020
RM2 C5 C4 double 1.390 0.020
RM2 C4 O4 single 1.362 0.020
RM2 C6 C5 single 1.390 0.020
RM2 H5 C5 single 1.083 0.020
RM2 H6 C6 single 1.083 0.020
RM2 H4 O4 single 0.967 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
RM2 H4 O4 C4 109.470 3.000
RM2 O4 C4 C3 120.000 3.000
RM2 O4 C4 C5 120.000 3.000
RM2 C3 C4 C5 120.000 3.000
RM2 C4 C3 C2 120.000 3.000
RM2 C4 C3 C8 120.000 3.000
RM2 C2 C3 C8 120.000 3.000
RM2 C3 C2 H2C1 109.470 3.000
RM2 C3 C2 H2C2 109.470 3.000
RM2 C3 C2 C1 109.470 3.000
RM2 H2C1 C2 H2C2 107.900 3.000
RM2 H2C1 C2 C1 109.470 3.000
RM2 H2C2 C2 C1 109.470 3.000
RM2 C2 C1 H1C2 109.470 3.000
RM2 C2 C1 H1C1 109.470 3.000
RM2 C2 C1 C9 111.000 3.000
RM2 H1C2 C1 H1C1 107.900 3.000
RM2 H1C2 C1 C9 109.470 3.000
RM2 H1C1 C1 C9 109.470 3.000
RM2 C4 C5 H5 120.000 3.000
RM2 C4 C5 C6 120.000 3.000
RM2 H5 C5 C6 120.000 3.000
RM2 C5 C6 H6 120.000 3.000
RM2 C5 C6 C7 120.000 3.000
RM2 H6 C6 C7 120.000 3.000
RM2 C6 C7 H7 120.000 3.000
RM2 C6 C7 C8 120.000 3.000
RM2 H7 C7 C8 120.000 3.000
RM2 C7 C8 C9 120.000 3.000
RM2 C7 C8 C3 120.000 3.000
RM2 C9 C8 C3 120.000 3.000
RM2 C8 C9 H9 109.470 3.000
RM2 C8 C9 N10 109.500 3.000
RM2 C8 C9 C1 109.470 3.000
RM2 H9 C9 N10 109.470 3.000
RM2 H9 C9 C1 108.340 3.000
RM2 N10 C9 C1 105.000 3.000
RM2 C9 N10 C11 120.000 3.000
RM2 N10 C11 H11 120.000 3.000
RM2 N10 C11 C12 120.000 3.000
RM2 H11 C11 C12 120.000 3.000
RM2 C11 C12 H12 120.000 3.000
RM2 C11 C12 C13 120.000 3.000
RM2 H12 C12 C13 120.000 3.000
RM2 C12 C13 H132 120.000 3.000
RM2 C12 C13 H131 120.000 3.000
RM2 H132 C13 H131 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
RM2 var_1 H4 O4 C4 C5 90.020 20.000 1
RM2 CONST_1 O4 C4 C3 C2 0.000 0.000 0
RM2 CONST_2 C4 C3 C8 C7 0.000 0.000 0
RM2 var_2 C4 C3 C2 C1 150.000 20.000 2
RM2 var_3 C3 C2 C1 C9 30.000 20.000 3
RM2 CONST_3 O4 C4 C5 C6 180.000 0.000 0
RM2 CONST_4 C4 C5 C6 C7 0.000 0.000 0
RM2 CONST_5 C5 C6 C7 C8 0.000 0.000 0
RM2 CONST_6 C6 C7 C8 C9 180.000 0.000 0
RM2 var_4 C7 C8 C9 N10 -30.000 20.000 1
RM2 var_5 C8 C9 C1 C2 -30.000 20.000 3
RM2 var_6 C8 C9 N10 C11 121.432 20.000 3
RM2 CONST_7 C9 N10 C11 C12 179.994 0.000 0
RM2 var_7 N10 C11 C12 C13 -179.978 20.000 1
RM2 CONST_8 C11 C12 C13 H131 179.992 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
RM2 chir_01 C9 N10 C1 C8 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
RM2 plan-1 C13 0.020
RM2 plan-1 C12 0.020
RM2 plan-1 H131 0.020
RM2 plan-1 H132 0.020
RM2 plan-1 C11 0.020
RM2 plan-1 H12 0.020
RM2 plan-1 H11 0.020
RM2 plan-2 C11 0.020
RM2 plan-2 C12 0.020
RM2 plan-2 N10 0.020
RM2 plan-2 H11 0.020
RM2 plan-2 C9 0.020
RM2 plan-2 H12 0.020
RM2 plan-3 C3 0.020
RM2 plan-3 C2 0.020
RM2 plan-3 C8 0.020
RM2 plan-3 C4 0.020
RM2 plan-3 C7 0.020
RM2 plan-3 C5 0.020
RM2 plan-3 C6 0.020
RM2 plan-3 C9 0.020
RM2 plan-3 H7 0.020
RM2 plan-3 O4 0.020
RM2 plan-3 H5 0.020
RM2 plan-3 H6 0.020
# ------------------------------------------------------
|
