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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
RAS RAS 'N-PROPARGYL-1(R)-AMINONDAN ' non-polymer 26 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_RAS
#
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
RAS C13 C CSP1 0.000 0.000 0.000 0.000
RAS H13 H H 0.000 0.889 0.056 -0.295
RAS C12 C CSP 0.000 -1.113 -0.070 0.369
RAS C11 C CH2 0.000 -2.508 -0.157 0.831
RAS H111 H H 0.000 -2.939 -1.106 0.507
RAS H112 H H 0.000 -3.084 0.667 0.407
RAS N10 N NH1 0.000 -2.543 -0.077 2.297
RAS H10 H H 0.000 -1.750 0.023 2.915
RAS C9 C CH1 0.000 -3.955 -0.171 2.691
RAS H9 H H 0.000 -4.593 0.318 1.941
RAS C8 C CR6 0.000 -4.359 -1.620 2.859
RAS C7 C CR16 0.000 -4.088 -2.725 2.072
RAS H7 H H 0.000 -3.497 -2.614 1.172
RAS C6 C CR16 0.000 -4.569 -3.969 2.431
RAS H6 H H 0.000 -4.356 -4.831 1.812
RAS C5 C CR16 0.000 -5.323 -4.112 3.581
RAS H5 H H 0.000 -5.702 -5.087 3.863
RAS C4 C CR16 0.000 -5.592 -3.011 4.369
RAS H4 H H 0.000 -6.182 -3.124 5.271
RAS C3 C CR6 0.000 -5.112 -1.763 4.011
RAS C2 C CH2 0.000 -5.266 -0.420 4.693
RAS H21 H H 0.000 -5.111 -0.498 5.771
RAS H22 H H 0.000 -6.247 0.019 4.498
RAS C1 C CH2 0.000 -4.169 0.474 4.077
RAS H12 H H 0.000 -3.234 0.446 4.641
RAS H11 H H 0.000 -4.487 1.511 3.953
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
RAS C13 n/a C12 START
RAS H13 C13 . .
RAS C12 C13 C11 .
RAS C11 C12 N10 .
RAS H111 C11 . .
RAS H112 C11 . .
RAS N10 C11 C9 .
RAS H10 N10 . .
RAS C9 N10 C8 .
RAS H9 C9 . .
RAS C8 C9 C7 .
RAS C7 C8 C6 .
RAS H7 C7 . .
RAS C6 C7 C5 .
RAS H6 C6 . .
RAS C5 C6 C4 .
RAS H5 C5 . .
RAS C4 C5 C3 .
RAS H4 C4 . .
RAS C3 C4 C2 .
RAS C2 C3 C1 .
RAS H21 C2 . .
RAS H22 C2 . .
RAS C1 C2 H11 .
RAS H12 C1 . .
RAS H11 C1 . END
RAS C9 C1 . ADD
RAS 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
RAS N10 C11 single 1.450 0.020
RAS C9 N10 single 1.450 0.020
RAS H10 N10 single 1.010 0.020
RAS C11 C12 single 1.470 0.020
RAS H111 C11 single 1.092 0.020
RAS H112 C11 single 1.092 0.020
RAS C12 C13 triple 1.278 0.020
RAS H13 C13 single 1.022 0.020
RAS C9 C1 single 1.524 0.020
RAS C8 C9 single 1.480 0.020
RAS H9 C9 single 1.099 0.020
RAS C1 C2 single 1.524 0.020
RAS H11 C1 single 1.092 0.020
RAS H12 C1 single 1.092 0.020
RAS C2 C3 single 1.511 0.020
RAS H21 C2 single 1.092 0.020
RAS H22 C2 single 1.092 0.020
RAS C3 C8 double 1.487 0.020
RAS C3 C4 single 1.390 0.020
RAS C7 C8 single 1.390 0.020
RAS C6 C7 double 1.390 0.020
RAS H7 C7 single 1.083 0.020
RAS C4 C5 double 1.390 0.020
RAS H4 C4 single 1.083 0.020
RAS C5 C6 single 1.390 0.020
RAS H5 C5 single 1.083 0.020
RAS H6 C6 single 1.083 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
RAS H13 C13 C12 179.944 3.000
RAS C13 C12 C11 180.000 3.000
RAS C12 C11 H111 109.500 3.000
RAS C12 C11 H112 109.500 3.000
RAS C12 C11 N10 109.500 3.000
RAS H111 C11 H112 107.900 3.000
RAS H111 C11 N10 109.470 3.000
RAS H112 C11 N10 109.470 3.000
RAS C11 N10 H10 118.500 3.000
RAS C11 N10 C9 120.000 3.000
RAS H10 N10 C9 118.500 3.000
RAS N10 C9 H9 108.550 3.000
RAS N10 C9 C8 109.470 3.000
RAS N10 C9 C1 110.000 3.000
RAS H9 C9 C8 109.470 3.000
RAS H9 C9 C1 108.340 3.000
RAS C8 C9 C1 109.470 3.000
RAS C9 C8 C7 120.000 3.000
RAS C9 C8 C3 120.000 3.000
RAS C7 C8 C3 120.000 3.000
RAS C8 C7 H7 120.000 3.000
RAS C8 C7 C6 120.000 3.000
RAS H7 C7 C6 120.000 3.000
RAS C7 C6 H6 120.000 3.000
RAS C7 C6 C5 120.000 3.000
RAS H6 C6 C5 120.000 3.000
RAS C6 C5 H5 120.000 3.000
RAS C6 C5 C4 120.000 3.000
RAS H5 C5 C4 120.000 3.000
RAS C5 C4 H4 120.000 3.000
RAS C5 C4 C3 120.000 3.000
RAS H4 C4 C3 120.000 3.000
RAS C4 C3 C2 120.000 3.000
RAS C4 C3 C8 120.000 3.000
RAS C2 C3 C8 120.000 3.000
RAS C3 C2 H21 109.470 3.000
RAS C3 C2 H22 109.470 3.000
RAS C3 C2 C1 109.470 3.000
RAS H21 C2 H22 107.900 3.000
RAS H21 C2 C1 109.470 3.000
RAS H22 C2 C1 109.470 3.000
RAS C2 C1 H12 109.470 3.000
RAS C2 C1 H11 109.470 3.000
RAS C2 C1 C9 111.000 3.000
RAS H12 C1 H11 107.900 3.000
RAS H12 C1 C9 109.470 3.000
RAS H11 C1 C9 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
RAS var_1 H13 C13 C12 C11 102.349 20.000 1
RAS var_2 C13 C12 C11 N10 36.896 20.000 1
RAS var_3 C12 C11 N10 C9 -179.977 20.000 3
RAS var_4 C11 N10 C9 C8 87.786 20.000 3
RAS var_5 N10 C9 C1 C2 -150.000 20.000 3
RAS var_6 N10 C9 C8 C7 -30.000 20.000 1
RAS CONST_1 C9 C8 C7 C6 180.000 0.000 0
RAS CONST_2 C8 C7 C6 C5 0.000 0.000 0
RAS CONST_3 C7 C6 C5 C4 0.000 0.000 0
RAS CONST_4 C6 C5 C4 C3 0.000 0.000 0
RAS CONST_5 C5 C4 C3 C2 180.000 0.000 0
RAS CONST_6 C4 C3 C8 C9 180.000 0.000 0
RAS var_7 C4 C3 C2 C1 150.000 20.000 2
RAS var_8 C3 C2 C1 C9 30.000 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
RAS 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
RAS plan-1 N10 0.020
RAS plan-1 C11 0.020
RAS plan-1 C9 0.020
RAS plan-1 H10 0.020
RAS plan-2 C3 0.020
RAS plan-2 C2 0.020
RAS plan-2 C8 0.020
RAS plan-2 C4 0.020
RAS plan-2 C7 0.020
RAS plan-2 C5 0.020
RAS plan-2 C6 0.020
RAS plan-2 C9 0.020
RAS plan-2 H7 0.020
RAS plan-2 H4 0.020
RAS plan-2 H5 0.020
RAS plan-2 H6 0.020
# ------------------------------------------------------
|
