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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
AMR AMR '3,5-DIAMINO-N-(AMINOIMINOMETHYL)-6-C' non-polymer 23 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AMR
#
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
AMR CL1 CL CL 0.000 0.000 0.000 0.000
AMR C5 C CR6 0.000 -1.707 0.013 -0.314
AMR N1 N NRD6 0.000 -2.558 -0.041 0.686
AMR C4 C CR6 0.000 -2.174 0.078 -1.633
AMR N2 N NH2 0.000 -1.273 0.134 -2.683
AMR HN22 H H 0.000 -0.273 0.127 -2.505
AMR HN21 H H 0.000 -1.601 0.182 -3.642
AMR N3 N NRD6 0.000 -3.477 0.088 -1.879
AMR C2 C CR6 0.000 -4.341 0.028 -0.872
AMR N4 N NH2 0.000 -5.700 0.038 -1.125
AMR HN42 H H 0.000 -6.367 0.080 -0.360
AMR HN41 H H 0.000 -6.047 0.004 -2.078
AMR C1 C CR6 0.000 -3.870 -0.031 0.449
AMR C3 C C 0.000 -4.823 -0.092 1.570
AMR O1 O O 0.000 -6.014 -0.195 1.350
AMR N5 N NH1 0.000 -4.375 -0.031 2.839
AMR HN5 H H 0.000 -3.382 -0.033 3.024
AMR C6 C C 0.000 -5.273 0.035 3.886
AMR N6 N N 0.000 -4.842 0.197 5.104
AMR HN6 H H 0.000 -3.901 0.273 5.287
AMR N7 N NH2 0.000 -6.620 -0.072 3.642
AMR HN72 H H 0.000 -6.970 -0.199 2.695
AMR HN71 H H 0.000 -7.293 -0.025 4.405
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
AMR CL1 n/a C5 START
AMR C5 CL1 C4 .
AMR N1 C5 . .
AMR C4 C5 N3 .
AMR N2 C4 HN21 .
AMR HN22 N2 . .
AMR HN21 N2 . .
AMR N3 C4 C2 .
AMR C2 N3 C1 .
AMR N4 C2 HN41 .
AMR HN42 N4 . .
AMR HN41 N4 . .
AMR C1 C2 C3 .
AMR C3 C1 N5 .
AMR O1 C3 . .
AMR N5 C3 C6 .
AMR HN5 N5 . .
AMR C6 N5 N7 .
AMR N6 C6 HN6 .
AMR HN6 N6 . .
AMR N7 C6 HN71 .
AMR HN72 N7 . .
AMR HN71 N7 . END
AMR N1 C1 . 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
AMR N1 C1 double 1.350 0.020
AMR N1 C5 single 1.350 0.020
AMR C3 C1 single 1.500 0.020
AMR C1 C2 single 1.487 0.020
AMR N5 C3 single 1.330 0.020
AMR O1 C3 double 1.220 0.020
AMR C6 N5 single 1.330 0.020
AMR HN5 N5 single 1.010 0.020
AMR N7 C6 single 1.332 0.020
AMR N6 C6 double 1.260 0.020
AMR HN71 N7 single 1.010 0.020
AMR HN72 N7 single 1.010 0.020
AMR HN6 N6 single 0.954 0.020
AMR N4 C2 single 1.355 0.020
AMR C2 N3 double 1.350 0.020
AMR HN41 N4 single 1.010 0.020
AMR HN42 N4 single 1.010 0.020
AMR N3 C4 single 1.350 0.020
AMR N2 C4 single 1.355 0.020
AMR C4 C5 double 1.487 0.020
AMR HN21 N2 single 1.010 0.020
AMR HN22 N2 single 1.010 0.020
AMR C5 CL1 single 1.795 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
AMR CL1 C5 N1 120.000 3.000
AMR CL1 C5 C4 120.000 3.000
AMR N1 C5 C4 120.000 3.000
AMR C5 N1 C1 120.000 3.000
AMR C5 C4 N2 120.000 3.000
AMR C5 C4 N3 120.000 3.000
AMR N2 C4 N3 120.000 3.000
AMR C4 N2 HN22 120.000 3.000
AMR C4 N2 HN21 120.000 3.000
AMR HN22 N2 HN21 120.000 3.000
AMR C4 N3 C2 120.000 3.000
AMR N3 C2 N4 120.000 3.000
AMR N3 C2 C1 120.000 3.000
AMR N4 C2 C1 120.000 3.000
AMR C2 N4 HN42 120.000 3.000
AMR C2 N4 HN41 120.000 3.000
AMR HN42 N4 HN41 120.000 3.000
AMR C2 C1 C3 120.000 3.000
AMR C2 C1 N1 120.000 3.000
AMR C3 C1 N1 120.000 3.000
AMR C1 C3 O1 120.500 3.000
AMR C1 C3 N5 120.000 3.000
AMR O1 C3 N5 123.000 3.000
AMR C3 N5 HN5 120.000 3.000
AMR C3 N5 C6 120.000 3.000
AMR HN5 N5 C6 120.000 3.000
AMR N5 C6 N6 120.000 3.000
AMR N5 C6 N7 120.000 3.000
AMR N6 C6 N7 120.000 3.000
AMR C6 N6 HN6 120.000 3.000
AMR C6 N7 HN72 120.000 3.000
AMR C6 N7 HN71 120.000 3.000
AMR HN72 N7 HN71 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
AMR CONST_1 CL1 C5 N1 C1 180.000 0.000 0
AMR CONST_2 C5 N1 C1 C2 0.000 0.000 0
AMR CONST_3 CL1 C5 C4 N3 180.000 0.000 0
AMR CONST_4 C5 C4 N2 HN21 -179.943 0.000 0
AMR CONST_5 C5 C4 N3 C2 0.000 0.000 0
AMR CONST_6 C4 N3 C2 C1 0.000 0.000 0
AMR CONST_7 N3 C2 N4 HN41 5.673 0.000 0
AMR CONST_8 N3 C2 C1 C3 180.000 0.000 0
AMR var_1 C2 C1 C3 N5 -174.185 20.000 1
AMR CONST_9 C1 C3 N5 C6 180.000 0.000 0
AMR CONST_10 C3 N5 C6 N7 0.000 0.000 0
AMR CONST_11 N5 C6 N6 HN6 0.000 0.000 0
AMR CONST_12 N5 C6 N7 HN71 180.000 0.000 0
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
AMR plan-1 N1 0.020
AMR plan-1 C1 0.020
AMR plan-1 C5 0.020
AMR plan-1 C2 0.020
AMR plan-1 N3 0.020
AMR plan-1 C4 0.020
AMR plan-1 C3 0.020
AMR plan-1 N4 0.020
AMR plan-1 N2 0.020
AMR plan-1 CL1 0.020
AMR plan-1 HN42 0.020
AMR plan-1 HN41 0.020
AMR plan-1 HN22 0.020
AMR plan-1 HN21 0.020
AMR plan-2 C3 0.020
AMR plan-2 C1 0.020
AMR plan-2 N5 0.020
AMR plan-2 O1 0.020
AMR plan-2 HN5 0.020
AMR plan-3 N5 0.020
AMR plan-3 C3 0.020
AMR plan-3 C6 0.020
AMR plan-3 HN5 0.020
AMR plan-4 C6 0.020
AMR plan-4 N5 0.020
AMR plan-4 N7 0.020
AMR plan-4 N6 0.020
AMR plan-4 HN6 0.020
AMR plan-4 HN5 0.020
AMR plan-4 HN72 0.020
AMR plan-4 HN71 0.020
AMR plan-5 N7 0.020
AMR plan-5 C6 0.020
AMR plan-5 HN71 0.020
AMR plan-5 HN72 0.020
AMR plan-6 N4 0.020
AMR plan-6 C2 0.020
AMR plan-6 HN41 0.020
AMR plan-6 HN42 0.020
AMR plan-7 N2 0.020
AMR plan-7 C4 0.020
AMR plan-7 HN21 0.020
AMR plan-7 HN22 0.020
# ------------------------------------------------------
|
