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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
S79 S79 '6-amino-2-[(1-naphthylmethyl)amino]-' non-polymer 43 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_S79
#
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
S79 O1 O O 0.000 0.000 0.000 0.000
S79 C7 C CR6 0.000 -0.684 -0.516 -0.866
S79 N6 N NR16 0.000 -0.122 -1.072 -1.964
S79 HN6 H H 0.000 0.912 -1.060 -2.075
S79 C8 C CR6 0.000 -0.899 -1.648 -2.927
S79 N1 N NH2 0.000 -0.282 -2.204 -4.020
S79 HN12 H H 0.000 -0.831 -2.639 -4.752
S79 HN11 H H 0.000 0.728 -2.184 -4.104
S79 C3 C CR66 0.000 -2.148 -0.558 -0.755
S79 C4 C CR66 0.000 -2.879 -1.175 -1.800
S79 N2 N NRD6 0.000 -2.205 -1.700 -2.855
S79 C2 C CR16 0.000 -2.811 -0.013 0.340
S79 H2 H H 0.000 -2.250 0.457 1.138
S79 C1 C CR56 0.000 -4.198 -0.076 0.402
S79 C6 C CR56 0.000 -4.924 -0.690 -0.640
S79 C5 C CR16 0.000 -4.268 -1.234 -1.730
S79 H5 H H 0.000 -4.834 -1.705 -2.525
S79 N5 N NRD5 0.000 -5.107 0.357 1.319
S79 C9 C CR5 0.000 -6.315 0.055 0.916
S79 N3 N NR15 0.000 -6.258 -0.593 -0.286
S79 HN3 H H 0.000 -7.068 -0.947 -0.834
S79 N4 N NH1 0.000 -7.473 0.346 1.604
S79 HN4 H H 0.000 -7.427 0.829 2.491
S79 C17 C CH2 0.000 -8.772 -0.045 1.051
S79 H171 H H 0.000 -8.803 -1.129 0.928
S79 H172 H H 0.000 -8.912 0.435 0.080
S79 C18 C CR6 0.000 -9.869 0.387 1.990
S79 C19 C CR16 0.000 -10.439 -0.514 2.836
S79 H19 H H 0.000 -10.100 -1.543 2.827
S79 C27 C CR16 0.000 -11.453 -0.132 3.714
S79 H27 H H 0.000 -11.885 -0.867 4.381
S79 C22 C CR16 0.000 -11.907 1.150 3.745
S79 H22 H H 0.000 -12.697 1.431 4.431
S79 C21 C CR66 0.000 -11.346 2.107 2.883
S79 C20 C CR66 0.000 -10.313 1.721 1.992
S79 C23 C CR16 0.000 -11.790 3.441 2.885
S79 H23 H H 0.000 -12.579 3.751 3.559
S79 C24 C CR16 0.000 -11.224 4.340 2.034
S79 H24 H H 0.000 -11.568 5.367 2.038
S79 C25 C CR16 0.000 -10.208 3.960 1.159
S79 H25 H H 0.000 -9.775 4.696 0.493
S79 C26 C CR16 0.000 -9.752 2.678 1.130
S79 H26 H H 0.000 -8.962 2.397 0.445
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
S79 O1 n/a C7 START
S79 C7 O1 C3 .
S79 N6 C7 C8 .
S79 HN6 N6 . .
S79 C8 N6 N1 .
S79 N1 C8 HN11 .
S79 HN12 N1 . .
S79 HN11 N1 . .
S79 C3 C7 C2 .
S79 C4 C3 N2 .
S79 N2 C4 . .
S79 C2 C3 C1 .
S79 H2 C2 . .
S79 C1 C2 N5 .
S79 C6 C1 C5 .
S79 C5 C6 H5 .
S79 H5 C5 . .
S79 N5 C1 C9 .
S79 C9 N5 N4 .
S79 N3 C9 HN3 .
S79 HN3 N3 . .
S79 N4 C9 C17 .
S79 HN4 N4 . .
S79 C17 N4 C18 .
S79 H171 C17 . .
S79 H172 C17 . .
S79 C18 C17 C19 .
S79 C19 C18 C27 .
S79 H19 C19 . .
S79 C27 C19 C22 .
S79 H27 C27 . .
S79 C22 C27 C21 .
S79 H22 C22 . .
S79 C21 C22 C23 .
S79 C20 C21 . .
S79 C23 C21 C24 .
S79 H23 C23 . .
S79 C24 C23 C25 .
S79 H24 C24 . .
S79 C25 C24 C26 .
S79 H25 C25 . .
S79 C26 C25 H26 .
S79 H26 C26 . END
S79 C8 N2 . ADD
S79 C4 C5 . ADD
S79 C6 N3 . ADD
S79 C18 C20 . ADD
S79 C20 C26 . 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
S79 C22 C27 double 1.390 0.020
S79 C27 C19 single 1.390 0.020
S79 C21 C22 single 1.390 0.020
S79 C19 C18 double 1.390 0.020
S79 C23 C21 double 1.390 0.020
S79 C20 C21 single 1.490 0.020
S79 C24 C23 single 1.390 0.020
S79 C18 C20 single 1.490 0.020
S79 C18 C17 single 1.511 0.020
S79 C20 C26 double 1.390 0.020
S79 C25 C24 double 1.390 0.020
S79 C26 C25 single 1.390 0.020
S79 C17 N4 single 1.450 0.020
S79 N4 C9 single 1.350 0.020
S79 N3 C9 single 1.340 0.020
S79 C9 N5 double 1.350 0.020
S79 C6 N3 single 1.340 0.020
S79 N5 C1 single 1.350 0.020
S79 C6 C1 double 1.490 0.020
S79 C5 C6 single 1.390 0.020
S79 C1 C2 single 1.390 0.020
S79 C4 C5 double 1.390 0.020
S79 C2 C3 double 1.390 0.020
S79 C4 C3 single 1.490 0.020
S79 N2 C4 single 1.350 0.020
S79 C3 C7 single 1.490 0.020
S79 C8 N2 double 1.350 0.020
S79 C7 O1 double 1.250 0.020
S79 N6 C7 single 1.337 0.020
S79 C8 N6 single 1.337 0.020
S79 N1 C8 single 1.355 0.020
S79 HN11 N1 single 1.010 0.020
S79 HN12 N1 single 1.010 0.020
S79 H5 C5 single 1.083 0.020
S79 HN3 N3 single 1.040 0.020
S79 HN4 N4 single 1.010 0.020
S79 H171 C17 single 1.092 0.020
S79 H172 C17 single 1.092 0.020
S79 H26 C26 single 1.083 0.020
S79 H25 C25 single 1.083 0.020
S79 H24 C24 single 1.083 0.020
S79 H23 C23 single 1.083 0.020
S79 H22 C22 single 1.083 0.020
S79 H27 C27 single 1.083 0.020
S79 H19 C19 single 1.083 0.020
S79 H2 C2 single 1.083 0.020
S79 HN6 N6 single 1.040 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
S79 O1 C7 N6 120.000 3.000
S79 O1 C7 C3 120.000 3.000
S79 N6 C7 C3 120.000 3.000
S79 C7 N6 HN6 120.000 3.000
S79 C7 N6 C8 120.000 3.000
S79 HN6 N6 C8 120.000 3.000
S79 N6 C8 N1 120.000 3.000
S79 N6 C8 N2 120.000 3.000
S79 N1 C8 N2 120.000 3.000
S79 C8 N1 HN12 120.000 3.000
S79 C8 N1 HN11 120.000 3.000
S79 HN12 N1 HN11 120.000 3.000
S79 C7 C3 C4 120.000 3.000
S79 C7 C3 C2 120.000 3.000
S79 C4 C3 C2 120.000 3.000
S79 C3 C4 N2 120.000 3.000
S79 C3 C4 C5 120.000 3.000
S79 N2 C4 C5 120.000 3.000
S79 C4 N2 C8 120.000 3.000
S79 C3 C2 H2 120.000 3.000
S79 C3 C2 C1 120.000 3.000
S79 H2 C2 C1 120.000 3.000
S79 C2 C1 C6 120.000 3.000
S79 C2 C1 N5 132.000 3.000
S79 C6 C1 N5 108.000 3.000
S79 C1 C6 C5 120.000 3.000
S79 C1 C6 N3 108.000 3.000
S79 C5 C6 N3 132.000 3.000
S79 C6 C5 H5 120.000 3.000
S79 C6 C5 C4 120.000 3.000
S79 H5 C5 C4 120.000 3.000
S79 C1 N5 C9 108.000 3.000
S79 N5 C9 N3 108.000 3.000
S79 N5 C9 N4 108.000 3.000
S79 N3 C9 N4 108.000 3.000
S79 C9 N3 HN3 126.000 3.000
S79 C9 N3 C6 108.000 3.000
S79 HN3 N3 C6 126.000 3.000
S79 C9 N4 HN4 120.000 3.000
S79 C9 N4 C17 120.000 3.000
S79 HN4 N4 C17 118.500 3.000
S79 N4 C17 H171 109.470 3.000
S79 N4 C17 H172 109.470 3.000
S79 N4 C17 C18 109.500 3.000
S79 H171 C17 H172 107.900 3.000
S79 H171 C17 C18 109.470 3.000
S79 H172 C17 C18 109.470 3.000
S79 C17 C18 C19 120.000 3.000
S79 C17 C18 C20 120.000 3.000
S79 C19 C18 C20 120.000 3.000
S79 C18 C19 H19 120.000 3.000
S79 C18 C19 C27 120.000 3.000
S79 H19 C19 C27 120.000 3.000
S79 C19 C27 H27 120.000 3.000
S79 C19 C27 C22 120.000 3.000
S79 H27 C27 C22 120.000 3.000
S79 C27 C22 H22 120.000 3.000
S79 C27 C22 C21 120.000 3.000
S79 H22 C22 C21 120.000 3.000
S79 C22 C21 C20 120.000 3.000
S79 C22 C21 C23 120.000 3.000
S79 C20 C21 C23 120.000 3.000
S79 C21 C20 C18 120.000 3.000
S79 C21 C20 C26 120.000 3.000
S79 C18 C20 C26 120.000 3.000
S79 C21 C23 H23 120.000 3.000
S79 C21 C23 C24 120.000 3.000
S79 H23 C23 C24 120.000 3.000
S79 C23 C24 H24 120.000 3.000
S79 C23 C24 C25 120.000 3.000
S79 H24 C24 C25 120.000 3.000
S79 C24 C25 H25 120.000 3.000
S79 C24 C25 C26 120.000 3.000
S79 H25 C25 C26 120.000 3.000
S79 C25 C26 H26 120.000 3.000
S79 C25 C26 C20 120.000 3.000
S79 H26 C26 C20 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
S79 CONST_1 O1 C7 N6 C8 180.000 0.000 0
S79 CONST_2 C7 N6 C8 N1 180.000 0.000 0
S79 CONST_3 N6 C8 N2 C4 0.000 0.000 0
S79 CONST_4 N6 C8 N1 HN11 -0.012 0.000 0
S79 CONST_5 O1 C7 C3 C2 0.000 0.000 0
S79 CONST_6 C7 C3 C4 N2 0.000 0.000 0
S79 CONST_7 C3 C4 C5 C6 0.000 0.000 0
S79 CONST_8 C3 C4 N2 C8 0.000 0.000 0
S79 CONST_9 C7 C3 C2 C1 180.000 0.000 0
S79 CONST_10 C3 C2 C1 N5 180.000 0.000 0
S79 CONST_11 C2 C1 C6 C5 0.000 0.000 0
S79 CONST_12 C1 C6 N3 C9 0.000 0.000 0
S79 CONST_13 C1 C6 C5 C4 0.000 0.000 0
S79 CONST_14 C2 C1 N5 C9 180.000 0.000 0
S79 CONST_15 C1 N5 C9 N4 180.000 0.000 0
S79 CONST_16 N5 C9 N3 C6 0.000 0.000 0
S79 var_1 N5 C9 N4 C17 -179.956 20.000 1
S79 var_2 C9 N4 C17 C18 -179.953 20.000 3
S79 var_3 N4 C17 C18 C19 -100.273 20.000 2
S79 CONST_17 C17 C18 C20 C21 180.000 0.000 0
S79 CONST_18 C17 C18 C19 C27 180.000 0.000 0
S79 CONST_19 C18 C19 C27 C22 0.000 0.000 0
S79 CONST_20 C19 C27 C22 C21 0.000 0.000 0
S79 CONST_21 C27 C22 C21 C23 180.000 0.000 0
S79 CONST_22 C22 C21 C20 C18 0.000 0.000 0
S79 CONST_23 C21 C20 C26 C25 0.000 0.000 0
S79 CONST_24 C22 C21 C23 C24 180.000 0.000 0
S79 CONST_25 C21 C23 C24 C25 0.000 0.000 0
S79 CONST_26 C23 C24 C25 C26 0.000 0.000 0
S79 CONST_27 C24 C25 C26 C20 0.000 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
S79 plan-1 N1 0.020
S79 plan-1 C8 0.020
S79 plan-1 HN11 0.020
S79 plan-1 HN12 0.020
S79 plan-2 C8 0.020
S79 plan-2 N1 0.020
S79 plan-2 N2 0.020
S79 plan-2 N6 0.020
S79 plan-2 C7 0.020
S79 plan-2 C4 0.020
S79 plan-2 C5 0.020
S79 plan-2 C3 0.020
S79 plan-2 C2 0.020
S79 plan-2 C6 0.020
S79 plan-2 H5 0.020
S79 plan-2 N3 0.020
S79 plan-2 C1 0.020
S79 plan-2 C9 0.020
S79 plan-2 N5 0.020
S79 plan-2 HN3 0.020
S79 plan-2 N4 0.020
S79 plan-2 H2 0.020
S79 plan-2 O1 0.020
S79 plan-2 HN6 0.020
S79 plan-2 HN12 0.020
S79 plan-2 HN11 0.020
S79 plan-2 HN4 0.020
S79 plan-3 N4 0.020
S79 plan-3 C9 0.020
S79 plan-3 C17 0.020
S79 plan-3 HN4 0.020
S79 plan-4 C18 0.020
S79 plan-4 C17 0.020
S79 plan-4 C20 0.020
S79 plan-4 C19 0.020
S79 plan-4 C22 0.020
S79 plan-4 C27 0.020
S79 plan-4 C26 0.020
S79 plan-4 C21 0.020
S79 plan-4 C25 0.020
S79 plan-4 C24 0.020
S79 plan-4 C23 0.020
S79 plan-4 H26 0.020
S79 plan-4 H25 0.020
S79 plan-4 H24 0.020
S79 plan-4 H23 0.020
S79 plan-4 H22 0.020
S79 plan-4 H27 0.020
S79 plan-4 H19 0.020
# ------------------------------------------------------
|
