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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
NFN NFN '6-[[(2-ETHOXY-1-NAPHTHALENYL)CARBONY' non-polymer 50 29 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NFN
#
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
NFN O2 O O 0.000 0.000 0.000 0.000
NFN C11 C C 0.000 -0.977 0.046 -0.723
NFN N1 N NH1 0.000 -2.183 0.359 -0.207
NFN HN1 H H 0.000 -2.994 0.398 -0.808
NFN C12 C CH1 0.000 -2.316 0.643 1.224
NFN H12 H H 0.000 -1.387 1.003 1.687
NFN C13 C CH1 0.000 -3.539 1.494 1.571
NFN H13 H H 0.000 -3.365 2.312 2.284
NFN S1 S S2 0.000 -4.604 1.903 0.131
NFN C15 C CT 0.000 -6.068 0.893 0.635
NFN C19 C CH3 0.000 -6.990 1.669 1.578
NFN H193 H H 0.000 -7.804 1.054 1.865
NFN H192 H H 0.000 -6.450 1.962 2.441
NFN H191 H H 0.000 -7.358 2.531 1.084
NFN C20 C CH3 0.000 -6.833 0.365 -0.580
NFN H203 H H 0.000 -7.649 -0.229 -0.255
NFN H202 H H 0.000 -7.196 1.179 -1.152
NFN H201 H H 0.000 -6.186 -0.224 -1.177
NFN C16 C CH1 0.000 -5.318 -0.247 1.379
NFN H16 H H 0.000 -4.981 -0.994 0.648
NFN C21 C C 0.000 -6.263 -0.900 2.355
NFN O5 O OC -0.500 -6.349 -0.470 3.527
NFN O4 O OC -0.500 -6.960 -1.874 1.994
NFN N2 N NT 0.000 -4.141 0.264 2.136
NFN C14 C C 0.000 -2.987 -0.467 2.005
NFN O3 O O 0.000 -2.650 -1.581 2.349
NFN C1 C CR6 0.000 -0.843 -0.238 -2.159
NFN C2 C CR6 0.000 -0.573 0.786 -3.067
NFN C3 C CR16 0.000 -0.444 0.507 -4.429
NFN H3 H H 0.000 -0.230 1.317 -5.115
NFN O1 O O2 0.000 -0.432 2.059 -2.624
NFN C17 C CH2 0.000 -0.159 2.868 -3.770
NFN H171 H H 0.000 -0.989 2.791 -4.474
NFN H172 H H 0.000 0.758 2.519 -4.250
NFN C18 C CH3 0.000 0.012 4.325 -3.337
NFN H183 H H 0.000 -0.877 4.665 -2.870
NFN H182 H H 0.000 0.818 4.401 -2.652
NFN H181 H H 0.000 0.216 4.928 -4.185
NFN C9 C CR66 0.000 -0.996 -1.601 -2.668
NFN C8 C CR16 0.000 -1.273 -2.673 -1.812
NFN H8 H H 0.000 -1.383 -2.505 -0.748
NFN C7 C CR16 0.000 -1.405 -3.929 -2.326
NFN H7 H H 0.000 -1.620 -4.758 -1.663
NFN C6 C CR16 0.000 -1.267 -4.161 -3.692
NFN H6 H H 0.000 -1.377 -5.167 -4.076
NFN C5 C CR16 0.000 -0.997 -3.139 -4.552
NFN H5 H H 0.000 -0.892 -3.334 -5.612
NFN C10 C CR66 0.000 -0.855 -1.832 -4.057
NFN C4 C CR16 0.000 -0.578 -0.753 -4.916
NFN H4 H H 0.000 -0.471 -0.930 -5.979
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
NFN O2 n/a C11 START
NFN C11 O2 C1 .
NFN N1 C11 C12 .
NFN HN1 N1 . .
NFN C12 N1 C14 .
NFN H12 C12 . .
NFN C13 C12 N2 .
NFN H13 C13 . .
NFN S1 C13 C15 .
NFN C15 S1 C16 .
NFN C19 C15 H191 .
NFN H193 C19 . .
NFN H192 C19 . .
NFN H191 C19 . .
NFN C20 C15 H201 .
NFN H203 C20 . .
NFN H202 C20 . .
NFN H201 C20 . .
NFN C16 C15 C21 .
NFN H16 C16 . .
NFN C21 C16 O4 .
NFN O5 C21 . .
NFN O4 C21 . .
NFN N2 C13 . .
NFN C14 C12 O3 .
NFN O3 C14 . .
NFN C1 C11 C9 .
NFN C2 C1 O1 .
NFN C3 C2 H3 .
NFN H3 C3 . .
NFN O1 C2 C17 .
NFN C17 O1 C18 .
NFN H171 C17 . .
NFN H172 C17 . .
NFN C18 C17 H181 .
NFN H183 C18 . .
NFN H182 C18 . .
NFN H181 C18 . .
NFN C9 C1 C8 .
NFN C8 C9 C7 .
NFN H8 C8 . .
NFN C7 C8 C6 .
NFN H7 C7 . .
NFN C6 C7 C5 .
NFN H6 C6 . .
NFN C5 C6 C10 .
NFN H5 C5 . .
NFN C10 C5 C4 .
NFN C4 C10 H4 .
NFN H4 C4 . END
NFN C4 C3 . ADD
NFN C10 C9 . ADD
NFN C14 N2 . ADD
NFN N2 C16 . 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
NFN O1 C2 single 1.370 0.020
NFN C17 O1 single 1.426 0.020
NFN C4 C3 double 1.390 0.020
NFN C4 C10 single 1.390 0.020
NFN H4 C4 single 1.083 0.020
NFN C3 C2 single 1.390 0.020
NFN H3 C3 single 1.083 0.020
NFN C10 C9 double 1.490 0.020
NFN C10 C5 single 1.390 0.020
NFN C2 C1 double 1.487 0.020
NFN C9 C1 single 1.490 0.020
NFN C8 C9 single 1.390 0.020
NFN C1 C11 single 1.500 0.020
NFN C5 C6 double 1.390 0.020
NFN H5 C5 single 1.083 0.020
NFN C6 C7 single 1.390 0.020
NFN H6 C6 single 1.083 0.020
NFN C7 C8 double 1.390 0.020
NFN H7 C7 single 1.083 0.020
NFN H8 C8 single 1.083 0.020
NFN O3 C14 double 1.220 0.020
NFN C14 N2 single 1.416 0.020
NFN C14 C12 single 1.500 0.020
NFN N2 C16 single 1.469 0.020
NFN N2 C13 single 1.469 0.020
NFN C21 C16 single 1.500 0.020
NFN C16 C15 single 1.524 0.020
NFN H16 C16 single 1.099 0.020
NFN O4 C21 deloc 1.250 0.020
NFN O5 C21 deloc 1.250 0.020
NFN C19 C15 single 1.524 0.020
NFN C20 C15 single 1.524 0.020
NFN C15 S1 single 1.762 0.020
NFN H191 C19 single 1.059 0.020
NFN H192 C19 single 1.059 0.020
NFN H193 C19 single 1.059 0.020
NFN H201 C20 single 1.059 0.020
NFN H202 C20 single 1.059 0.020
NFN H203 C20 single 1.059 0.020
NFN S1 C13 single 1.765 0.020
NFN C13 C12 single 1.524 0.020
NFN H13 C13 single 1.099 0.020
NFN C12 N1 single 1.450 0.020
NFN H12 C12 single 1.099 0.020
NFN N1 C11 single 1.330 0.020
NFN HN1 N1 single 1.010 0.020
NFN C11 O2 double 1.220 0.020
NFN C18 C17 single 1.513 0.020
NFN H171 C17 single 1.092 0.020
NFN H172 C17 single 1.092 0.020
NFN H181 C18 single 1.059 0.020
NFN H182 C18 single 1.059 0.020
NFN H183 C18 single 1.059 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
NFN O2 C11 N1 123.000 3.000
NFN O2 C11 C1 120.500 3.000
NFN N1 C11 C1 120.000 3.000
NFN C11 N1 HN1 120.000 3.000
NFN C11 N1 C12 121.500 3.000
NFN HN1 N1 C12 118.500 3.000
NFN N1 C12 H12 108.550 3.000
NFN N1 C12 C13 110.000 3.000
NFN N1 C12 C14 111.600 3.000
NFN H12 C12 C13 108.340 3.000
NFN H12 C12 C14 108.810 3.000
NFN C13 C12 C14 109.470 3.000
NFN C12 C13 H13 108.340 3.000
NFN C12 C13 S1 109.500 3.000
NFN C12 C13 N2 109.500 3.000
NFN H13 C13 S1 109.500 3.000
NFN H13 C13 N2 109.500 3.000
NFN S1 C13 N2 109.500 3.000
NFN C13 S1 C15 97.098 3.000
NFN S1 C15 C19 109.500 3.000
NFN S1 C15 C20 109.500 3.000
NFN S1 C15 C16 109.500 3.000
NFN C19 C15 C20 111.000 3.000
NFN C19 C15 C16 111.000 3.000
NFN C20 C15 C16 111.000 3.000
NFN C15 C19 H193 109.470 3.000
NFN C15 C19 H192 109.470 3.000
NFN C15 C19 H191 109.470 3.000
NFN H193 C19 H192 109.470 3.000
NFN H193 C19 H191 109.470 3.000
NFN H192 C19 H191 109.470 3.000
NFN C15 C20 H203 109.470 3.000
NFN C15 C20 H202 109.470 3.000
NFN C15 C20 H201 109.470 3.000
NFN H203 C20 H202 109.470 3.000
NFN H203 C20 H201 109.470 3.000
NFN H202 C20 H201 109.470 3.000
NFN C15 C16 H16 108.340 3.000
NFN C15 C16 C21 109.470 3.000
NFN C15 C16 N2 109.500 3.000
NFN H16 C16 C21 108.810 3.000
NFN H16 C16 N2 109.500 3.000
NFN C21 C16 N2 109.500 3.000
NFN C16 C21 O5 118.500 3.000
NFN C16 C21 O4 118.500 3.000
NFN O5 C21 O4 123.000 3.000
NFN C13 N2 C14 109.470 3.000
NFN C13 N2 C16 109.500 3.000
NFN C14 N2 C16 109.470 3.000
NFN C12 C14 O3 120.500 3.000
NFN C12 C14 N2 120.000 3.000
NFN O3 C14 N2 120.000 3.000
NFN C11 C1 C2 120.000 3.000
NFN C11 C1 C9 120.000 3.000
NFN C2 C1 C9 120.000 3.000
NFN C1 C2 C3 120.000 3.000
NFN C1 C2 O1 120.000 3.000
NFN C3 C2 O1 120.000 3.000
NFN C2 C3 H3 120.000 3.000
NFN C2 C3 C4 120.000 3.000
NFN H3 C3 C4 120.000 3.000
NFN C2 O1 C17 120.000 3.000
NFN O1 C17 H171 109.470 3.000
NFN O1 C17 H172 109.470 3.000
NFN O1 C17 C18 109.470 3.000
NFN H171 C17 H172 107.900 3.000
NFN H171 C17 C18 109.470 3.000
NFN H172 C17 C18 109.470 3.000
NFN C17 C18 H183 109.470 3.000
NFN C17 C18 H182 109.470 3.000
NFN C17 C18 H181 109.470 3.000
NFN H183 C18 H182 109.470 3.000
NFN H183 C18 H181 109.470 3.000
NFN H182 C18 H181 109.470 3.000
NFN C1 C9 C8 120.000 3.000
NFN C1 C9 C10 120.000 3.000
NFN C8 C9 C10 120.000 3.000
NFN C9 C8 H8 120.000 3.000
NFN C9 C8 C7 120.000 3.000
NFN H8 C8 C7 120.000 3.000
NFN C8 C7 H7 120.000 3.000
NFN C8 C7 C6 120.000 3.000
NFN H7 C7 C6 120.000 3.000
NFN C7 C6 H6 120.000 3.000
NFN C7 C6 C5 120.000 3.000
NFN H6 C6 C5 120.000 3.000
NFN C6 C5 H5 120.000 3.000
NFN C6 C5 C10 120.000 3.000
NFN H5 C5 C10 120.000 3.000
NFN C5 C10 C4 120.000 3.000
NFN C5 C10 C9 120.000 3.000
NFN C4 C10 C9 120.000 3.000
NFN C10 C4 H4 120.000 3.000
NFN C10 C4 C3 120.000 3.000
NFN H4 C4 C3 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
NFN CONST_1 O2 C11 N1 C12 0.000 0.000 0
NFN var_1 C11 N1 C12 C14 -106.274 20.000 3
NFN var_2 N1 C12 C13 N2 107.118 20.000 3
NFN var_3 C12 C13 S1 C15 120.000 20.000 1
NFN var_4 C13 S1 C15 C16 -30.000 20.000 1
NFN var_5 S1 C15 C19 H191 61.367 20.000 1
NFN var_6 S1 C15 C20 H201 58.556 20.000 1
NFN var_7 S1 C15 C16 C21 150.000 20.000 1
NFN var_8 C15 C16 C21 O4 90.086 20.000 3
NFN var_9 C12 C13 N2 C14 0.000 20.000 1
NFN var_10 C13 N2 C16 C15 -30.000 20.000 1
NFN var_11 N1 C12 C14 O3 71.679 20.000 3
NFN var_12 C12 C14 N2 C13 -8.097 20.000 1
NFN var_13 O2 C11 C1 C9 89.981 20.000 1
NFN CONST_2 C11 C1 C2 O1 0.000 0.000 0
NFN CONST_3 C1 C2 C3 C4 0.000 0.000 0
NFN var_14 C1 C2 O1 C17 179.707 20.000 1
NFN var_15 C2 O1 C17 C18 179.977 20.000 1
NFN var_16 O1 C17 C18 H181 179.983 20.000 3
NFN CONST_4 C11 C1 C9 C8 0.000 0.000 0
NFN CONST_5 C1 C9 C8 C7 180.000 0.000 0
NFN CONST_6 C9 C8 C7 C6 0.000 0.000 0
NFN CONST_7 C8 C7 C6 C5 0.000 0.000 0
NFN CONST_8 C7 C6 C5 C10 0.000 0.000 0
NFN CONST_9 C6 C5 C10 C4 180.000 0.000 0
NFN CONST_10 C5 C10 C9 C1 180.000 0.000 0
NFN CONST_11 C5 C10 C4 C3 180.000 0.000 0
NFN CONST_12 C10 C4 C3 C2 0.000 0.000 0
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
NFN chir_01 N2 C14 C16 C13 positiv
NFN chir_02 C16 N2 C21 C15 negativ
NFN chir_03 C15 C16 C19 C20 positiv
NFN chir_04 C13 N2 S1 C12 positiv
NFN chir_05 C12 C14 C13 N1 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
NFN plan-1 C4 0.020
NFN plan-1 C3 0.020
NFN plan-1 C10 0.020
NFN plan-1 H4 0.020
NFN plan-1 C2 0.020
NFN plan-1 C1 0.020
NFN plan-1 H3 0.020
NFN plan-1 C9 0.020
NFN plan-1 C5 0.020
NFN plan-1 C6 0.020
NFN plan-1 C7 0.020
NFN plan-1 C8 0.020
NFN plan-1 O1 0.020
NFN plan-1 C11 0.020
NFN plan-1 H5 0.020
NFN plan-1 H6 0.020
NFN plan-1 H7 0.020
NFN plan-1 H8 0.020
NFN plan-2 C14 0.020
NFN plan-2 O3 0.020
NFN plan-2 N2 0.020
NFN plan-2 C12 0.020
NFN plan-3 C21 0.020
NFN plan-3 C16 0.020
NFN plan-3 O4 0.020
NFN plan-3 O5 0.020
NFN plan-4 N1 0.020
NFN plan-4 C12 0.020
NFN plan-4 C11 0.020
NFN plan-4 HN1 0.020
NFN plan-5 C11 0.020
NFN plan-5 C1 0.020
NFN plan-5 N1 0.020
NFN plan-5 O2 0.020
NFN plan-5 HN1 0.020
# ------------------------------------------------------
|
