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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
273 273 'cyclopentanecarboximidamide ' non-polymer 20 8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_273
#
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
273 N8 N N 0.000 0.000 0.000 0.000
273 H8 H H 0.000 -0.361 0.737 -0.498
273 C6 C C 0.000 -0.768 -0.743 0.730
273 N7 N NH2 0.000 -0.238 -1.791 1.435
273 H72 H H 0.000 0.758 -1.994 1.393
273 H71 H H 0.000 -0.832 -2.382 2.012
273 C5 C CH1 0.000 -2.245 -0.455 0.803
273 H5 H H 0.000 -2.633 -0.687 1.805
273 C1 C CH2 0.000 -3.007 -1.260 -0.271
273 H12 H H 0.000 -3.446 -2.163 0.158
273 H11 H H 0.000 -2.344 -1.534 -1.094
273 C4 C CH2 0.000 -2.528 1.024 0.441
273 H41 H H 0.000 -1.899 1.386 -0.375
273 H42 H H 0.000 -2.432 1.694 1.298
273 C3 C CH2 0.000 -4.006 0.986 -0.023
273 H31 H H 0.000 -4.248 1.818 -0.687
273 H32 H H 0.000 -4.699 0.982 0.821
273 C2 C CH2 0.000 -4.126 -0.343 -0.795
273 H22 H H 0.000 -3.994 -0.182 -1.867
273 H21 H H 0.000 -5.096 -0.811 -0.615
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
273 N8 n/a C6 START
273 H8 N8 . .
273 C6 N8 C5 .
273 N7 C6 H71 .
273 H72 N7 . .
273 H71 N7 . .
273 C5 C6 C4 .
273 H5 C5 . .
273 C1 C5 H11 .
273 H12 C1 . .
273 H11 C1 . .
273 C4 C5 C3 .
273 H41 C4 . .
273 H42 C4 . .
273 C3 C4 C2 .
273 H31 C3 . .
273 H32 C3 . .
273 C2 C3 H21 .
273 H22 C2 . .
273 H21 C2 . END
273 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
273 C1 C2 single 1.524 0.020
273 C1 C5 single 1.524 0.020
273 C2 C3 single 1.524 0.020
273 C3 C4 single 1.524 0.020
273 C4 C5 single 1.524 0.020
273 C5 C6 single 1.500 0.020
273 N7 C6 single 1.332 0.020
273 C6 N8 double 1.260 0.020
273 H11 C1 single 1.092 0.020
273 H12 C1 single 1.092 0.020
273 H21 C2 single 1.092 0.020
273 H22 C2 single 1.092 0.020
273 H31 C3 single 1.092 0.020
273 H32 C3 single 1.092 0.020
273 H41 C4 single 1.092 0.020
273 H42 C4 single 1.092 0.020
273 H5 C5 single 1.099 0.020
273 H71 N7 single 1.010 0.020
273 H72 N7 single 1.010 0.020
273 H8 N8 single 0.954 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
273 H8 N8 C6 120.000 3.000
273 N8 C6 N7 120.000 3.000
273 N8 C6 C5 116.500 3.000
273 N7 C6 C5 120.000 3.000
273 C6 N7 H72 120.000 3.000
273 C6 N7 H71 120.000 3.000
273 H72 N7 H71 120.000 3.000
273 C6 C5 H5 108.810 3.000
273 C6 C5 C1 109.470 3.000
273 C6 C5 C4 109.470 3.000
273 H5 C5 C1 108.340 3.000
273 H5 C5 C4 108.340 3.000
273 C1 C5 C4 109.470 3.000
273 C5 C1 H12 109.470 3.000
273 C5 C1 H11 109.470 3.000
273 C5 C1 C2 111.000 3.000
273 H12 C1 H11 107.900 3.000
273 H12 C1 C2 109.470 3.000
273 H11 C1 C2 109.470 3.000
273 C5 C4 H41 109.470 3.000
273 C5 C4 H42 109.470 3.000
273 C5 C4 C3 111.000 3.000
273 H41 C4 H42 107.900 3.000
273 H41 C4 C3 109.470 3.000
273 H42 C4 C3 109.470 3.000
273 C4 C3 H31 109.470 3.000
273 C4 C3 H32 109.470 3.000
273 C4 C3 C2 111.000 3.000
273 H31 C3 H32 107.900 3.000
273 H31 C3 C2 109.470 3.000
273 H32 C3 C2 109.470 3.000
273 C3 C2 H22 109.470 3.000
273 C3 C2 H21 109.470 3.000
273 C3 C2 C1 111.000 3.000
273 H22 C2 H21 107.900 3.000
273 H22 C2 C1 109.470 3.000
273 H21 C2 C1 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
273 CONST_1 H8 N8 C6 C5 0.000 0.000 0
273 CONST_2 N8 C6 N7 H71 180.000 0.000 0
273 var_1 N8 C6 C5 C4 -22.988 20.000 3
273 var_2 C6 C5 C1 C2 -150.000 20.000 3
273 var_3 C5 C1 C2 C3 0.000 20.000 3
273 var_4 C6 C5 C4 C3 150.000 20.000 3
273 var_5 C5 C4 C3 C2 -30.000 20.000 3
273 var_6 C4 C3 C2 C1 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
273 chir_01 C5 C1 C4 C6 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
273 plan-1 C6 0.020
273 plan-1 C5 0.020
273 plan-1 N7 0.020
273 plan-1 N8 0.020
273 plan-1 H8 0.020
273 plan-1 H72 0.020
273 plan-1 H71 0.020
273 plan-2 N7 0.020
273 plan-2 C6 0.020
273 plan-2 H71 0.020
273 plan-2 H72 0.020
# ------------------------------------------------------
|
