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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
NSA NSA '2,2-DICHLORO-N-PHENYL-ACETAMIDE ' non-polymer 19 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NSA
#
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
NSA O1 O O 0.000 0.000 0.000 0.000
NSA C2 C C 0.000 -1.092 -0.298 0.436
NSA C1 C CH1 0.000 -1.286 -0.479 1.919
NSA H1 H H 0.000 -1.628 -1.504 2.121
NSA CL2 CL CL 0.000 -2.521 0.692 2.511
NSA CL1 CL CL 0.000 0.275 -0.189 2.771
NSA N1 N NH1 0.000 -2.130 -0.467 -0.405
NSA HN1 H H 0.000 -3.018 -0.795 -0.053
NSA C3 C CR6 0.000 -1.979 -0.186 -1.767
NSA C4 C CR16 0.000 -2.667 -0.936 -2.713
NSA H4 H H 0.000 -3.319 -1.741 -2.397
NSA C5 C CR16 0.000 -2.520 -0.653 -4.057
NSA H5 H H 0.000 -3.064 -1.232 -4.793
NSA C8 C CR16 0.000 -1.136 0.836 -2.179
NSA H8 H H 0.000 -0.593 1.419 -1.445
NSA C7 C CR16 0.000 -0.989 1.110 -3.524
NSA H7 H H 0.000 -0.332 1.909 -3.845
NSA C6 C CR16 0.000 -1.680 0.366 -4.462
NSA H6 H H 0.000 -1.563 0.582 -5.517
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
NSA O1 n/a C2 START
NSA C2 O1 N1 .
NSA C1 C2 CL1 .
NSA H1 C1 . .
NSA CL2 C1 . .
NSA CL1 C1 . .
NSA N1 C2 C3 .
NSA HN1 N1 . .
NSA C3 N1 C8 .
NSA C4 C3 C5 .
NSA H4 C4 . .
NSA C5 C4 H5 .
NSA H5 C5 . .
NSA C8 C3 C7 .
NSA H8 C8 . .
NSA C7 C8 C6 .
NSA H7 C7 . .
NSA C6 C7 H6 .
NSA H6 C6 . END
NSA C5 C6 . 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
NSA CL1 C1 single 1.790 0.020
NSA CL2 C1 single 1.790 0.020
NSA C1 C2 single 1.500 0.020
NSA H1 C1 single 1.099 0.020
NSA C2 O1 double 1.220 0.020
NSA N1 C2 single 1.330 0.020
NSA C5 C6 double 1.390 0.020
NSA C5 C4 single 1.390 0.020
NSA H5 C5 single 1.083 0.020
NSA C6 C7 single 1.390 0.020
NSA H6 C6 single 1.083 0.020
NSA C7 C8 double 1.390 0.020
NSA H7 C7 single 1.083 0.020
NSA C8 C3 single 1.390 0.020
NSA H8 C8 single 1.083 0.020
NSA C3 N1 single 1.350 0.020
NSA HN1 N1 single 1.010 0.020
NSA C4 C3 double 1.390 0.020
NSA H4 C4 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
NSA O1 C2 C1 120.500 3.000
NSA O1 C2 N1 123.000 3.000
NSA C1 C2 N1 116.500 3.000
NSA C2 C1 H1 108.810 3.000
NSA C2 C1 CL2 109.470 3.000
NSA C2 C1 CL1 109.470 3.000
NSA H1 C1 CL2 109.470 3.000
NSA H1 C1 CL1 109.470 3.000
NSA CL2 C1 CL1 112.000 3.000
NSA C2 N1 HN1 120.000 3.000
NSA C2 N1 C3 120.000 3.000
NSA HN1 N1 C3 120.000 3.000
NSA N1 C3 C4 120.000 3.000
NSA N1 C3 C8 120.000 3.000
NSA C4 C3 C8 120.000 3.000
NSA C3 C4 H4 120.000 3.000
NSA C3 C4 C5 120.000 3.000
NSA H4 C4 C5 120.000 3.000
NSA C4 C5 H5 120.000 3.000
NSA C4 C5 C6 120.000 3.000
NSA H5 C5 C6 120.000 3.000
NSA C3 C8 H8 120.000 3.000
NSA C3 C8 C7 120.000 3.000
NSA H8 C8 C7 120.000 3.000
NSA C8 C7 H7 120.000 3.000
NSA C8 C7 C6 120.000 3.000
NSA H7 C7 C6 120.000 3.000
NSA C7 C6 H6 120.000 3.000
NSA C7 C6 C5 120.000 3.000
NSA H6 C6 C5 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
NSA var_1 O1 C2 C1 CL1 -0.048 20.000 3
NSA CONST_1 O1 C2 N1 C3 0.000 0.000 0
NSA var_2 C2 N1 C3 C8 -33.275 20.000 1
NSA CONST_2 N1 C3 C4 C5 180.000 0.000 0
NSA CONST_3 C3 C4 C5 C6 0.000 0.000 0
NSA CONST_4 C4 C5 C6 C7 0.000 0.000 0
NSA CONST_5 N1 C3 C8 C7 180.000 0.000 0
NSA CONST_6 C3 C8 C7 C6 0.000 0.000 0
NSA CONST_7 C8 C7 C6 C5 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
NSA chir_01 C1 CL1 CL2 C2 negativ
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
NSA plan-1 C2 0.020
NSA plan-1 C1 0.020
NSA plan-1 O1 0.020
NSA plan-1 N1 0.020
NSA plan-1 HN1 0.020
NSA plan-2 C5 0.020
NSA plan-2 C6 0.020
NSA plan-2 C4 0.020
NSA plan-2 H5 0.020
NSA plan-2 C7 0.020
NSA plan-2 C8 0.020
NSA plan-2 C3 0.020
NSA plan-2 H6 0.020
NSA plan-2 H7 0.020
NSA plan-2 H8 0.020
NSA plan-2 H4 0.020
NSA plan-2 N1 0.020
NSA plan-2 HN1 0.020
NSA plan-3 N1 0.020
NSA plan-3 C2 0.020
NSA plan-3 C3 0.020
NSA plan-3 HN1 0.020
# ------------------------------------------------------
|
