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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
N11 N11 '6-[(7-nitro-2,1,3-benzoxadiazol-4-yl' non-polymer 35 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_N11
#
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
N11 OA3 O O -1.000 0.000 0.000 0.000
N11 NA4 N N 1.000 -0.983 -0.718 0.001
N11 OA4 O O 0.000 -0.852 -1.930 0.000
N11 CF7 C CR6 0.000 -2.339 -0.120 0.000
N11 CI C CR56 0.000 -2.489 1.278 0.000
N11 NA1 N NRD5 0.000 -1.734 2.350 0.002
N11 OA2 O O2 0.000 -2.444 3.335 0.001
N11 NA3 N NRD5 0.000 -3.643 3.134 0.001
N11 CL C CR56 0.000 -3.860 1.847 0.001
N11 CF6 C CR16 0.000 -3.433 -0.922 0.005
N11 HF6 H H 0.000 -3.290 -1.996 0.008
N11 CF5 C CR16 0.000 -4.735 -0.421 0.006
N11 HF5 H H 0.000 -5.567 -1.114 0.010
N11 CF4 C CR6 0.000 -4.989 0.923 0.001
N11 S1 S S2 0.000 -6.645 1.526 0.000
N11 CE6 C CH2 0.000 -7.633 0.005 0.000
N11 HE6 H H 0.000 -7.398 -0.580 0.891
N11 HE6A H H 0.000 -7.398 -0.580 -0.891
N11 CE5 C CH2 0.000 -9.121 0.363 -0.001
N11 HE5 H H 0.000 -9.353 0.950 -0.892
N11 HE5A H H 0.000 -9.354 0.949 0.891
N11 CE4 C CH2 0.000 -9.955 -0.920 -0.002
N11 HE4 H H 0.000 -9.720 -1.507 0.889
N11 HE4A H H 0.000 -9.720 -1.505 -0.894
N11 CE3 C CH2 0.000 -11.442 -0.562 -0.001
N11 HE3 H H 0.000 -11.674 0.026 -0.892
N11 HE3A H H 0.000 -11.674 0.024 0.891
N11 CE2 C CH2 0.000 -12.275 -1.845 -0.003
N11 HE2 H H 0.000 -12.041 -2.432 0.888
N11 HE2A H H 0.000 -12.041 -2.430 -0.895
N11 CE1 C CH2 0.000 -13.762 -1.486 -0.002
N11 HE1 H H 0.000 -13.995 -0.898 -0.893
N11 HE1A H H 0.000 -13.995 -0.900 0.890
N11 OA5 O OH1 0.000 -14.541 -2.685 -0.003
N11 HOA5 H H 0.000 -15.481 -2.458 -0.003
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
N11 OA3 n/a NA4 START
N11 NA4 OA3 CF7 .
N11 OA4 NA4 . .
N11 CF7 NA4 CF6 .
N11 CI CF7 CL .
N11 NA1 CI OA2 .
N11 OA2 NA1 NA3 .
N11 NA3 OA2 . .
N11 CL CI . .
N11 CF6 CF7 CF5 .
N11 HF6 CF6 . .
N11 CF5 CF6 CF4 .
N11 HF5 CF5 . .
N11 CF4 CF5 S1 .
N11 S1 CF4 CE6 .
N11 CE6 S1 CE5 .
N11 HE6 CE6 . .
N11 HE6A CE6 . .
N11 CE5 CE6 CE4 .
N11 HE5 CE5 . .
N11 HE5A CE5 . .
N11 CE4 CE5 CE3 .
N11 HE4 CE4 . .
N11 HE4A CE4 . .
N11 CE3 CE4 CE2 .
N11 HE3 CE3 . .
N11 HE3A CE3 . .
N11 CE2 CE3 CE1 .
N11 HE2 CE2 . .
N11 HE2A CE2 . .
N11 CE1 CE2 OA5 .
N11 HE1 CE1 . .
N11 HE1A CE1 . .
N11 OA5 CE1 HOA5 .
N11 HOA5 OA5 . END
N11 CF4 CL . ADD
N11 CL NA3 . 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
N11 OA5 CE1 single 1.432 0.020
N11 HOA5 OA5 single 0.967 0.020
N11 CE1 CE2 single 1.524 0.020
N11 HE1 CE1 single 1.092 0.020
N11 HE1A CE1 single 1.092 0.020
N11 CE2 CE3 single 1.524 0.020
N11 HE2 CE2 single 1.092 0.020
N11 HE2A CE2 single 1.092 0.020
N11 CE3 CE4 single 1.524 0.020
N11 HE3 CE3 single 1.092 0.020
N11 HE3A CE3 single 1.092 0.020
N11 CE4 CE5 single 1.524 0.020
N11 HE4 CE4 single 1.092 0.020
N11 HE4A CE4 single 1.092 0.020
N11 CE5 CE6 single 1.524 0.020
N11 HE5 CE5 single 1.092 0.020
N11 HE5A CE5 single 1.092 0.020
N11 CE6 S1 single 1.762 0.020
N11 HE6 CE6 single 1.092 0.020
N11 HE6A CE6 single 1.092 0.020
N11 S1 CF4 single 1.695 0.020
N11 CF4 CF5 double 1.390 0.020
N11 CF4 CL single 1.490 0.020
N11 CL CI single 1.490 0.020
N11 CL NA3 double 1.350 0.020
N11 NA3 OA2 single 1.337 0.020
N11 OA2 NA1 single 1.337 0.020
N11 NA1 CI double 1.350 0.020
N11 CI CF7 single 1.490 0.020
N11 CF5 CF6 single 1.390 0.020
N11 HF5 CF5 single 1.083 0.020
N11 CF6 CF7 double 1.390 0.020
N11 HF6 CF6 single 1.083 0.020
N11 CF7 NA4 single 1.400 0.020
N11 NA4 OA3 single 1.400 0.020
N11 OA4 NA4 double 1.220 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
N11 OA3 NA4 OA4 120.000 3.000
N11 OA3 NA4 CF7 120.000 3.000
N11 OA4 NA4 CF7 120.000 3.000
N11 NA4 CF7 CI 120.000 3.000
N11 NA4 CF7 CF6 120.000 3.000
N11 CI CF7 CF6 120.000 3.000
N11 CF7 CI NA1 132.000 3.000
N11 CF7 CI CL 120.000 3.000
N11 NA1 CI CL 108.000 3.000
N11 CI NA1 OA2 108.000 3.000
N11 NA1 OA2 NA3 120.000 3.000
N11 OA2 NA3 CL 108.000 3.000
N11 CI CL CF4 120.000 3.000
N11 CI CL NA3 108.000 3.000
N11 CF4 CL NA3 132.000 3.000
N11 CF7 CF6 HF6 120.000 3.000
N11 CF7 CF6 CF5 120.000 3.000
N11 HF6 CF6 CF5 120.000 3.000
N11 CF6 CF5 HF5 120.000 3.000
N11 CF6 CF5 CF4 120.000 3.000
N11 HF5 CF5 CF4 120.000 3.000
N11 CF5 CF4 S1 120.000 3.000
N11 CF5 CF4 CL 120.000 3.000
N11 S1 CF4 CL 120.000 3.000
N11 CF4 S1 CE6 102.981 3.000
N11 S1 CE6 HE6 109.500 3.000
N11 S1 CE6 HE6A 109.500 3.000
N11 S1 CE6 CE5 109.500 3.000
N11 HE6 CE6 HE6A 107.900 3.000
N11 HE6 CE6 CE5 109.470 3.000
N11 HE6A CE6 CE5 109.470 3.000
N11 CE6 CE5 HE5 109.470 3.000
N11 CE6 CE5 HE5A 109.470 3.000
N11 CE6 CE5 CE4 111.000 3.000
N11 HE5 CE5 HE5A 107.900 3.000
N11 HE5 CE5 CE4 109.470 3.000
N11 HE5A CE5 CE4 109.470 3.000
N11 CE5 CE4 HE4 109.470 3.000
N11 CE5 CE4 HE4A 109.470 3.000
N11 CE5 CE4 CE3 111.000 3.000
N11 HE4 CE4 HE4A 107.900 3.000
N11 HE4 CE4 CE3 109.470 3.000
N11 HE4A CE4 CE3 109.470 3.000
N11 CE4 CE3 HE3 109.470 3.000
N11 CE4 CE3 HE3A 109.470 3.000
N11 CE4 CE3 CE2 111.000 3.000
N11 HE3 CE3 HE3A 107.900 3.000
N11 HE3 CE3 CE2 109.470 3.000
N11 HE3A CE3 CE2 109.470 3.000
N11 CE3 CE2 HE2 109.470 3.000
N11 CE3 CE2 HE2A 109.470 3.000
N11 CE3 CE2 CE1 111.000 3.000
N11 HE2 CE2 HE2A 107.900 3.000
N11 HE2 CE2 CE1 109.470 3.000
N11 HE2A CE2 CE1 109.470 3.000
N11 CE2 CE1 HE1 109.470 3.000
N11 CE2 CE1 HE1A 109.470 3.000
N11 CE2 CE1 OA5 109.470 3.000
N11 HE1 CE1 HE1A 107.900 3.000
N11 HE1 CE1 OA5 109.470 3.000
N11 HE1A CE1 OA5 109.470 3.000
N11 CE1 OA5 HOA5 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
N11 var_1 OA3 NA4 CF7 CF6 -179.811 20.000 1
N11 CONST_1 NA4 CF7 CI CL 180.000 0.000 0
N11 CONST_2 CF7 CI NA1 OA2 180.000 0.000 0
N11 CONST_3 CI NA1 OA2 NA3 0.000 0.000 0
N11 CONST_4 NA1 OA2 NA3 CL 0.000 0.000 0
N11 CONST_5 CF7 CI CL CF4 0.000 0.000 0
N11 CONST_6 CI CL NA3 OA2 0.000 0.000 0
N11 CONST_7 NA4 CF7 CF6 CF5 180.000 0.000 0
N11 CONST_8 CF7 CF6 CF5 CF4 0.000 0.000 0
N11 CONST_9 CF6 CF5 CF4 S1 180.000 0.000 0
N11 CONST_10 CF5 CF4 CL CI 0.000 0.000 0
N11 var_2 CF5 CF4 S1 CE6 -0.244 20.000 1
N11 var_3 CF4 S1 CE6 CE5 180.000 20.000 1
N11 var_4 S1 CE6 CE5 CE4 179.960 20.000 3
N11 var_5 CE6 CE5 CE4 CE3 179.960 20.000 3
N11 var_6 CE5 CE4 CE3 CE2 180.000 20.000 3
N11 var_7 CE4 CE3 CE2 CE1 180.000 20.000 3
N11 var_8 CE3 CE2 CE1 OA5 179.997 20.000 3
N11 var_9 CE2 CE1 OA5 HOA5 179.971 20.000 1
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
N11 plan-1 CF4 0.020
N11 plan-1 S1 0.020
N11 plan-1 CL 0.020
N11 plan-1 CF5 0.020
N11 plan-1 CF6 0.020
N11 plan-1 CF7 0.020
N11 plan-1 NA3 0.020
N11 plan-1 CI 0.020
N11 plan-1 OA2 0.020
N11 plan-1 NA1 0.020
N11 plan-1 HF5 0.020
N11 plan-1 HF6 0.020
N11 plan-1 NA4 0.020
N11 plan-2 NA4 0.020
N11 plan-2 CF7 0.020
N11 plan-2 OA4 0.020
N11 plan-2 OA3 0.020
# ------------------------------------------------------
|
