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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
NFL NFL '2-{[3-(TRIFLUOROMETHYL)PHENYL]AMINO}' non-polymer 28 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NFL
#
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
NFL O7 O OC -0.500 0.000 0.000 0.000
NFL C6 C C 0.000 -0.006 -0.379 1.192
NFL O8 O OC -0.500 1.070 -0.658 1.765
NFL C2 C CR6 0.000 -1.281 -0.495 1.921
NFL C3 C CR16 0.000 -1.295 -0.798 3.287
NFL H3 H H 0.000 -0.371 -0.952 3.831
NFL C4 C CR16 0.000 -2.519 -0.896 3.925
NFL H4 H H 0.000 -2.566 -1.128 4.982
NFL C5 C CR16 0.000 -3.682 -0.696 3.203
NFL H5 H H 0.000 -4.639 -0.774 3.704
NFL N1 N NRD6 0.000 -3.647 -0.412 1.916
NFL C1 C CR6 0.000 -2.504 -0.300 1.257
NFL N2 N NH1 0.000 -2.516 -0.002 -0.094
NFL HN2 H H 0.000 -1.654 -0.009 -0.620
NFL C11 C CR6 0.000 -3.719 0.310 -0.730
NFL C10 C CR16 0.000 -3.920 -0.053 -2.055
NFL H10 H H 0.000 -3.142 -0.575 -2.598
NFL C12 C CR16 0.000 -4.716 0.990 -0.041
NFL H12 H H 0.000 -4.561 1.279 0.991
NFL C13 C CR16 0.000 -5.905 1.295 -0.674
NFL H13 H H 0.000 -6.683 1.824 -0.137
NFL C14 C CR16 0.000 -6.103 0.927 -1.992
NFL H14 H H 0.000 -7.036 1.170 -2.486
NFL C9 C CR6 0.000 -5.114 0.251 -2.681
NFL C15 C CT 0.000 -5.335 -0.148 -4.116
NFL F3 F F 0.000 -6.605 0.271 -4.527
NFL F1 F F 0.000 -4.363 0.452 -4.923
NFL F2 F F 0.000 -5.243 -1.540 -4.233
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
NFL O7 n/a C6 START
NFL C6 O7 C2 .
NFL O8 C6 . .
NFL C2 C6 C1 .
NFL C3 C2 C4 .
NFL H3 C3 . .
NFL C4 C3 C5 .
NFL H4 C4 . .
NFL C5 C4 N1 .
NFL H5 C5 . .
NFL N1 C5 . .
NFL C1 C2 N2 .
NFL N2 C1 C11 .
NFL HN2 N2 . .
NFL C11 N2 C12 .
NFL C10 C11 H10 .
NFL H10 C10 . .
NFL C12 C11 C13 .
NFL H12 C12 . .
NFL C13 C12 C14 .
NFL H13 C13 . .
NFL C14 C13 C9 .
NFL H14 C14 . .
NFL C9 C14 C15 .
NFL C15 C9 F2 .
NFL F3 C15 . .
NFL F1 C15 . .
NFL F2 C15 . END
NFL C9 C10 . ADD
NFL C1 N1 . 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
NFL F3 C15 single 1.320 0.020
NFL F1 C15 single 1.320 0.020
NFL F2 C15 single 1.320 0.020
NFL C15 C9 single 1.500 0.020
NFL C9 C10 double 1.390 0.020
NFL C9 C14 single 1.390 0.020
NFL C10 C11 single 1.390 0.020
NFL H10 C10 single 1.083 0.020
NFL C12 C11 double 1.390 0.020
NFL C11 N2 single 1.350 0.020
NFL C13 C12 single 1.390 0.020
NFL H12 C12 single 1.083 0.020
NFL C14 C13 double 1.390 0.020
NFL H13 C13 single 1.083 0.020
NFL H14 C14 single 1.083 0.020
NFL N2 C1 single 1.350 0.020
NFL HN2 N2 single 1.010 0.020
NFL C1 N1 double 1.350 0.020
NFL C1 C2 single 1.487 0.020
NFL N1 C5 single 1.337 0.020
NFL C2 C6 single 1.500 0.020
NFL C3 C2 double 1.390 0.020
NFL O8 C6 deloc 1.250 0.020
NFL C6 O7 deloc 1.250 0.020
NFL C4 C3 single 1.390 0.020
NFL H3 C3 single 1.083 0.020
NFL C5 C4 double 1.390 0.020
NFL H4 C4 single 1.083 0.020
NFL H5 C5 single 1.083 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
NFL O7 C6 O8 123.000 3.000
NFL O7 C6 C2 120.000 3.000
NFL O8 C6 C2 120.000 3.000
NFL C6 C2 C3 120.000 3.000
NFL C6 C2 C1 120.000 3.000
NFL C3 C2 C1 120.000 3.000
NFL C2 C3 H3 120.000 3.000
NFL C2 C3 C4 120.000 3.000
NFL H3 C3 C4 120.000 3.000
NFL C3 C4 H4 120.000 3.000
NFL C3 C4 C5 120.000 3.000
NFL H4 C4 C5 120.000 3.000
NFL C4 C5 H5 120.000 3.000
NFL C4 C5 N1 120.000 3.000
NFL H5 C5 N1 120.000 3.000
NFL C5 N1 C1 120.000 3.000
NFL C2 C1 N2 120.000 3.000
NFL C2 C1 N1 120.000 3.000
NFL N2 C1 N1 120.000 3.000
NFL C1 N2 HN2 120.000 3.000
NFL C1 N2 C11 120.000 3.000
NFL HN2 N2 C11 120.000 3.000
NFL N2 C11 C10 120.000 3.000
NFL N2 C11 C12 120.000 3.000
NFL C10 C11 C12 120.000 3.000
NFL C11 C10 H10 120.000 3.000
NFL C11 C10 C9 120.000 3.000
NFL H10 C10 C9 120.000 3.000
NFL C11 C12 H12 120.000 3.000
NFL C11 C12 C13 120.000 3.000
NFL H12 C12 C13 120.000 3.000
NFL C12 C13 H13 120.000 3.000
NFL C12 C13 C14 120.000 3.000
NFL H13 C13 C14 120.000 3.000
NFL C13 C14 H14 120.000 3.000
NFL C13 C14 C9 120.000 3.000
NFL H14 C14 C9 120.000 3.000
NFL C14 C9 C15 120.000 3.000
NFL C14 C9 C10 120.000 3.000
NFL C15 C9 C10 120.000 3.000
NFL C9 C15 F3 109.470 3.000
NFL C9 C15 F1 109.470 3.000
NFL C9 C15 F2 109.470 3.000
NFL F3 C15 F1 109.470 3.000
NFL F3 C15 F2 109.470 3.000
NFL F1 C15 F2 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
NFL var_1 O7 C6 C2 C1 5.727 20.000 1
NFL CONST_1 C6 C2 C3 C4 180.000 0.000 0
NFL CONST_2 C2 C3 C4 C5 0.000 0.000 0
NFL CONST_3 C3 C4 C5 N1 0.000 0.000 0
NFL CONST_4 C4 C5 N1 C1 0.000 0.000 0
NFL CONST_5 C6 C2 C1 N2 0.000 0.000 0
NFL CONST_6 C2 C1 N1 C5 0.000 0.000 0
NFL var_2 C2 C1 N2 C11 -174.253 20.000 1
NFL var_3 C1 N2 C11 C12 33.641 20.000 1
NFL CONST_7 N2 C11 C10 C9 180.000 0.000 0
NFL CONST_8 N2 C11 C12 C13 180.000 0.000 0
NFL CONST_9 C11 C12 C13 C14 0.000 0.000 0
NFL CONST_10 C12 C13 C14 C9 0.000 0.000 0
NFL CONST_11 C13 C14 C9 C15 180.000 0.000 0
NFL CONST_12 C14 C9 C10 C11 0.000 0.000 0
NFL var_4 C14 C9 C15 F2 -120.023 20.000 1
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
NFL chir_01 C15 F3 F1 F2 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
NFL plan-1 C9 0.020
NFL plan-1 C15 0.020
NFL plan-1 C10 0.020
NFL plan-1 C14 0.020
NFL plan-1 C11 0.020
NFL plan-1 C12 0.020
NFL plan-1 C13 0.020
NFL plan-1 H10 0.020
NFL plan-1 N2 0.020
NFL plan-1 H12 0.020
NFL plan-1 H13 0.020
NFL plan-1 H14 0.020
NFL plan-1 HN2 0.020
NFL plan-2 N2 0.020
NFL plan-2 C11 0.020
NFL plan-2 C1 0.020
NFL plan-2 HN2 0.020
NFL plan-3 C1 0.020
NFL plan-3 N2 0.020
NFL plan-3 N1 0.020
NFL plan-3 C2 0.020
NFL plan-3 C3 0.020
NFL plan-3 C4 0.020
NFL plan-3 C5 0.020
NFL plan-3 C6 0.020
NFL plan-3 H3 0.020
NFL plan-3 H4 0.020
NFL plan-3 H5 0.020
NFL plan-3 HN2 0.020
NFL plan-4 C6 0.020
NFL plan-4 C2 0.020
NFL plan-4 O8 0.020
NFL plan-4 O7 0.020
# ------------------------------------------------------
|
