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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
709 709 'N-(7-CARBAMIMIDOYL-NAPHTHALEN-1-YL)-' non-polymer 41 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_709
#
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
709 O17 O O 0.000 0.000 0.000 0.000
709 C15 C C 0.000 -0.831 -0.822 -0.333
709 C16 C CR6 0.000 -0.423 -2.216 -0.608
709 C22 C CR6 0.000 0.885 -2.626 -0.352
709 C23 C CH3 0.000 1.886 -1.652 0.213
709 H233 H H 0.000 1.405 -1.016 0.910
709 H232 H H 0.000 2.662 -2.185 0.697
709 H231 H H 0.000 2.294 -1.070 -0.572
709 C21 C CR6 0.000 1.260 -3.934 -0.614
709 O24 O OH1 0.000 2.532 -4.339 -0.360
709 H24 H H 0.000 2.588 -4.674 0.545
709 C20 C CR16 0.000 0.337 -4.831 -1.135
709 H20 H H 0.000 0.633 -5.852 -1.338
709 C19 C CR16 0.000 -0.959 -4.424 -1.394
709 H19 H H 0.000 -1.675 -5.128 -1.800
709 C18 C CR16 0.000 -1.343 -3.123 -1.137
709 H18 H H 0.000 -2.358 -2.807 -1.345
709 N14 N NH1 0.000 -2.125 -0.463 -0.447
709 H14 H H 0.000 -2.827 -1.161 -0.649
709 C7 C CR6 0.000 -2.496 0.870 -0.287
709 C8 C CR16 0.000 -1.559 1.874 -0.421
709 H8 H H 0.000 -0.532 1.621 -0.651
709 C9 C CR16 0.000 -1.919 3.208 -0.263
709 H9 H H 0.000 -1.167 3.979 -0.373
709 C10 C CR16 0.000 -3.202 3.561 0.029
709 H10 H H 0.000 -3.462 4.606 0.149
709 C1 C CR66 0.000 -4.188 2.571 0.175
709 C6 C CR66 0.000 -3.835 1.208 0.009
709 C5 C CR16 0.000 -4.815 0.218 0.159
709 H5 H H 0.000 -4.557 -0.828 0.045
709 C4 C CR6 0.000 -6.116 0.586 0.455
709 C11 C C 0.000 -7.157 -0.455 0.608
709 N13 N N 0.000 -6.847 -1.712 0.464
709 H13 H H 0.000 -7.513 -2.398 0.561
709 N12 N NH2 0.000 -8.453 -0.094 0.903
709 H122 H H 0.000 -8.710 0.885 1.018
709 H121 H H 0.000 -9.180 -0.800 1.011
709 C3 C CR16 0.000 -6.456 1.940 0.611
709 H3 H H 0.000 -7.479 2.211 0.843
709 C2 C CR16 0.000 -5.519 2.914 0.476
709 H2 H H 0.000 -5.796 3.953 0.599
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
709 O17 n/a C15 START
709 C15 O17 N14 .
709 C16 C15 C22 .
709 C22 C16 C21 .
709 C23 C22 H231 .
709 H233 C23 . .
709 H232 C23 . .
709 H231 C23 . .
709 C21 C22 C20 .
709 O24 C21 H24 .
709 H24 O24 . .
709 C20 C21 C19 .
709 H20 C20 . .
709 C19 C20 C18 .
709 H19 C19 . .
709 C18 C19 H18 .
709 H18 C18 . .
709 N14 C15 C7 .
709 H14 N14 . .
709 C7 N14 C6 .
709 C8 C7 C9 .
709 H8 C8 . .
709 C9 C8 C10 .
709 H9 C9 . .
709 C10 C9 C1 .
709 H10 C10 . .
709 C1 C10 . .
709 C6 C7 C5 .
709 C5 C6 C4 .
709 H5 C5 . .
709 C4 C5 C3 .
709 C11 C4 N12 .
709 N13 C11 H13 .
709 H13 N13 . .
709 N12 C11 H121 .
709 H122 N12 . .
709 H121 N12 . .
709 C3 C4 C2 .
709 H3 C3 . .
709 C2 C3 H2 .
709 H2 C2 . END
709 C1 C2 . ADD
709 C1 C6 . ADD
709 C16 C18 . 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
709 C1 C2 single 1.390 0.020
709 C1 C6 single 1.490 0.020
709 C1 C10 double 1.390 0.020
709 C2 C3 double 1.390 0.020
709 H2 C2 single 1.083 0.020
709 C3 C4 single 1.390 0.020
709 H3 C3 single 1.083 0.020
709 C4 C5 double 1.390 0.020
709 C11 C4 single 1.500 0.020
709 C5 C6 single 1.390 0.020
709 H5 C5 single 1.083 0.020
709 C6 C7 double 1.490 0.020
709 C8 C7 single 1.390 0.020
709 C7 N14 single 1.350 0.020
709 C9 C8 double 1.390 0.020
709 H8 C8 single 1.083 0.020
709 C10 C9 single 1.390 0.020
709 H9 C9 single 1.083 0.020
709 H10 C10 single 1.083 0.020
709 N12 C11 single 1.332 0.020
709 N13 C11 double 1.260 0.020
709 H121 N12 single 1.010 0.020
709 H122 N12 single 1.010 0.020
709 H13 N13 single 0.954 0.020
709 N14 C15 single 1.330 0.020
709 H14 N14 single 1.010 0.020
709 C16 C15 single 1.500 0.020
709 C15 O17 double 1.220 0.020
709 C16 C18 double 1.390 0.020
709 C22 C16 single 1.487 0.020
709 C18 C19 single 1.390 0.020
709 H18 C18 single 1.083 0.020
709 C19 C20 double 1.390 0.020
709 H19 C19 single 1.083 0.020
709 C20 C21 single 1.390 0.020
709 H20 C20 single 1.083 0.020
709 C21 C22 double 1.487 0.020
709 O24 C21 single 1.362 0.020
709 C23 C22 single 1.506 0.020
709 H231 C23 single 1.059 0.020
709 H232 C23 single 1.059 0.020
709 H233 C23 single 1.059 0.020
709 H24 O24 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
709 O17 C15 C16 120.500 3.000
709 O17 C15 N14 123.000 3.000
709 C16 C15 N14 120.000 3.000
709 C15 C16 C22 120.000 3.000
709 C15 C16 C18 120.000 3.000
709 C22 C16 C18 120.000 3.000
709 C16 C22 C23 120.000 3.000
709 C16 C22 C21 120.000 3.000
709 C23 C22 C21 120.000 3.000
709 C22 C23 H233 109.470 3.000
709 C22 C23 H232 109.470 3.000
709 C22 C23 H231 109.470 3.000
709 H233 C23 H232 109.470 3.000
709 H233 C23 H231 109.470 3.000
709 H232 C23 H231 109.470 3.000
709 C22 C21 O24 120.000 3.000
709 C22 C21 C20 120.000 3.000
709 O24 C21 C20 120.000 3.000
709 C21 O24 H24 109.470 3.000
709 C21 C20 H20 120.000 3.000
709 C21 C20 C19 120.000 3.000
709 H20 C20 C19 120.000 3.000
709 C20 C19 H19 120.000 3.000
709 C20 C19 C18 120.000 3.000
709 H19 C19 C18 120.000 3.000
709 C19 C18 H18 120.000 3.000
709 C19 C18 C16 120.000 3.000
709 H18 C18 C16 120.000 3.000
709 C15 N14 H14 120.000 3.000
709 C15 N14 C7 120.000 3.000
709 H14 N14 C7 120.000 3.000
709 N14 C7 C8 120.000 3.000
709 N14 C7 C6 120.000 3.000
709 C8 C7 C6 120.000 3.000
709 C7 C8 H8 120.000 3.000
709 C7 C8 C9 120.000 3.000
709 H8 C8 C9 120.000 3.000
709 C8 C9 H9 120.000 3.000
709 C8 C9 C10 120.000 3.000
709 H9 C9 C10 120.000 3.000
709 C9 C10 H10 120.000 3.000
709 C9 C10 C1 120.000 3.000
709 H10 C10 C1 120.000 3.000
709 C10 C1 C2 120.000 3.000
709 C10 C1 C6 120.000 3.000
709 C2 C1 C6 120.000 3.000
709 C7 C6 C5 120.000 3.000
709 C7 C6 C1 120.000 3.000
709 C5 C6 C1 120.000 3.000
709 C6 C5 H5 120.000 3.000
709 C6 C5 C4 120.000 3.000
709 H5 C5 C4 120.000 3.000
709 C5 C4 C11 120.000 3.000
709 C5 C4 C3 120.000 3.000
709 C11 C4 C3 120.000 3.000
709 C4 C11 N13 120.000 3.000
709 C4 C11 N12 120.000 3.000
709 N13 C11 N12 120.000 3.000
709 C11 N13 H13 120.000 3.000
709 C11 N12 H122 120.000 3.000
709 C11 N12 H121 120.000 3.000
709 H122 N12 H121 120.000 3.000
709 C4 C3 H3 120.000 3.000
709 C4 C3 C2 120.000 3.000
709 H3 C3 C2 120.000 3.000
709 C3 C2 H2 120.000 3.000
709 C3 C2 C1 120.000 3.000
709 H2 C2 C1 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
709 var_1 O17 C15 C16 C22 6.805 20.000 1
709 CONST_1 C15 C16 C18 C19 180.000 0.000 0
709 CONST_2 C15 C16 C22 C21 180.000 0.000 0
709 var_2 C16 C22 C23 H231 -82.709 20.000 1
709 CONST_3 C16 C22 C21 C20 0.000 0.000 0
709 var_3 C22 C21 O24 H24 89.950 20.000 1
709 CONST_4 C22 C21 C20 C19 0.000 0.000 0
709 CONST_5 C21 C20 C19 C18 0.000 0.000 0
709 CONST_6 C20 C19 C18 C16 0.000 0.000 0
709 CONST_7 O17 C15 N14 C7 0.000 0.000 0
709 var_4 C15 N14 C7 C6 -160.250 20.000 1
709 CONST_8 N14 C7 C8 C9 180.000 0.000 0
709 CONST_9 C7 C8 C9 C10 0.000 0.000 0
709 CONST_10 C8 C9 C10 C1 0.000 0.000 0
709 CONST_11 C9 C10 C1 C2 180.000 0.000 0
709 CONST_12 C10 C1 C2 C3 180.000 0.000 0
709 CONST_13 C10 C1 C6 C7 0.000 0.000 0
709 CONST_14 N14 C7 C6 C5 0.000 0.000 0
709 CONST_15 C7 C6 C5 C4 180.000 0.000 0
709 CONST_16 C6 C5 C4 C3 0.000 0.000 0
709 var_5 C5 C4 C11 N12 179.979 20.000 1
709 CONST_17 C4 C11 N13 H13 180.000 0.000 0
709 CONST_18 C4 C11 N12 H121 180.000 0.000 0
709 CONST_19 C5 C4 C3 C2 0.000 0.000 0
709 CONST_20 C4 C3 C2 C1 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
709 plan-1 C1 0.020
709 plan-1 C2 0.020
709 plan-1 C6 0.020
709 plan-1 C10 0.020
709 plan-1 C7 0.020
709 plan-1 C8 0.020
709 plan-1 C9 0.020
709 plan-1 C3 0.020
709 plan-1 H2 0.020
709 plan-1 C4 0.020
709 plan-1 C5 0.020
709 plan-1 H3 0.020
709 plan-1 C11 0.020
709 plan-1 H5 0.020
709 plan-1 N14 0.020
709 plan-1 H8 0.020
709 plan-1 H9 0.020
709 plan-1 H10 0.020
709 plan-1 H14 0.020
709 plan-2 C11 0.020
709 plan-2 C4 0.020
709 plan-2 N12 0.020
709 plan-2 N13 0.020
709 plan-2 H13 0.020
709 plan-2 H122 0.020
709 plan-2 H121 0.020
709 plan-3 N12 0.020
709 plan-3 C11 0.020
709 plan-3 H121 0.020
709 plan-3 H122 0.020
709 plan-4 N14 0.020
709 plan-4 C7 0.020
709 plan-4 C15 0.020
709 plan-4 H14 0.020
709 plan-5 C15 0.020
709 plan-5 N14 0.020
709 plan-5 C16 0.020
709 plan-5 O17 0.020
709 plan-5 H14 0.020
709 plan-6 C16 0.020
709 plan-6 C15 0.020
709 plan-6 C18 0.020
709 plan-6 C22 0.020
709 plan-6 C19 0.020
709 plan-6 C20 0.020
709 plan-6 C21 0.020
709 plan-6 H18 0.020
709 plan-6 H19 0.020
709 plan-6 H20 0.020
709 plan-6 O24 0.020
709 plan-6 C23 0.020
# ------------------------------------------------------
|
