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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
296 296 '(3R)-3-amino-2,2-difluoro-3-(4-metho' non-polymer 26 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_296
#
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
296 F2 F F 0.000 0.000 0.000 0.000
296 C11 C CT 0.000 -1.184 -0.730 0.155
296 F1 F F 0.000 -1.579 -1.245 -1.084
296 C12 C C 0.000 -0.953 -1.864 1.121
296 O14 O OC -0.500 0.153 -2.448 1.145
296 O13 O OC -0.500 -1.866 -2.221 1.897
296 C9 C CH1 0.000 -2.281 0.188 0.700
296 H9 H H 0.000 -1.970 0.593 1.673
296 N10 N NH2 0.000 -3.524 -0.579 0.863
296 HN1A H H 0.000 -3.570 -1.548 0.568
296 HN10 H H 0.000 -4.343 -0.144 1.271
296 C8 C CR6 0.000 -2.512 1.322 -0.265
296 C5 C CR16 0.000 -3.283 1.119 -1.396
296 H5 H H 0.000 -3.718 0.146 -1.587
296 C4 C CR16 0.000 -3.498 2.157 -2.281
296 H4 H H 0.000 -4.102 1.999 -3.166
296 C7 C CR16 0.000 -1.950 2.561 -0.022
296 H7 H H 0.000 -1.343 2.715 0.862
296 C6 C CR16 0.000 -2.162 3.602 -0.904
296 H6 H H 0.000 -1.721 4.572 -0.712
296 C3 C CR6 0.000 -2.938 3.403 -2.036
296 O2 O O2 0.000 -3.148 4.426 -2.906
296 C1 C CH3 0.000 -2.542 5.681 -2.590
296 H1B H H 0.000 -1.491 5.564 -2.539
296 H1A H H 0.000 -2.781 6.388 -3.342
296 H1 H H 0.000 -2.905 6.024 -1.656
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
296 F2 n/a C11 START
296 C11 F2 C9 .
296 F1 C11 . .
296 C12 C11 O13 .
296 O14 C12 . .
296 O13 C12 . .
296 C9 C11 C8 .
296 H9 C9 . .
296 N10 C9 HN10 .
296 HN1A N10 . .
296 HN10 N10 . .
296 C8 C9 C7 .
296 C5 C8 C4 .
296 H5 C5 . .
296 C4 C5 H4 .
296 H4 C4 . .
296 C7 C8 C6 .
296 H7 C7 . .
296 C6 C7 C3 .
296 H6 C6 . .
296 C3 C6 O2 .
296 O2 C3 C1 .
296 C1 O2 H1 .
296 H1B C1 . .
296 H1A C1 . .
296 H1 C1 . END
296 C3 C4 . 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
296 C1 O2 single 1.426 0.020
296 H1 C1 single 1.059 0.020
296 H1A C1 single 1.059 0.020
296 H1B C1 single 1.059 0.020
296 O2 C3 single 1.370 0.020
296 C3 C6 double 1.390 0.020
296 C3 C4 single 1.390 0.020
296 C4 C5 double 1.390 0.020
296 H4 C4 single 1.083 0.020
296 C5 C8 single 1.390 0.020
296 H5 C5 single 1.083 0.020
296 C6 C7 single 1.390 0.020
296 H6 C6 single 1.083 0.020
296 C7 C8 double 1.390 0.020
296 H7 C7 single 1.083 0.020
296 C8 C9 single 1.480 0.020
296 N10 C9 single 1.450 0.020
296 C9 C11 single 1.524 0.020
296 H9 C9 single 1.099 0.020
296 HN10 N10 single 1.010 0.020
296 HN1A N10 single 1.010 0.020
296 F1 C11 single 1.320 0.020
296 C12 C11 single 1.507 0.020
296 C11 F2 single 1.320 0.020
296 O13 C12 deloc 1.250 0.020
296 O14 C12 deloc 1.250 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
296 F2 C11 F1 109.470 3.000
296 F2 C11 C12 109.470 3.000
296 F2 C11 C9 109.470 3.000
296 F1 C11 C12 109.470 3.000
296 F1 C11 C9 109.470 3.000
296 C12 C11 C9 109.470 3.000
296 C11 C12 O14 118.500 3.000
296 C11 C12 O13 118.500 3.000
296 O14 C12 O13 123.000 3.000
296 C11 C9 H9 108.340 3.000
296 C11 C9 N10 109.500 3.000
296 C11 C9 C8 109.470 3.000
296 H9 C9 N10 109.470 3.000
296 H9 C9 C8 109.470 3.000
296 N10 C9 C8 109.470 3.000
296 C9 N10 HN1A 120.000 3.000
296 C9 N10 HN10 120.000 3.000
296 HN1A N10 HN10 120.000 3.000
296 C9 C8 C5 120.000 3.000
296 C9 C8 C7 120.000 3.000
296 C5 C8 C7 120.000 3.000
296 C8 C5 H5 120.000 3.000
296 C8 C5 C4 120.000 3.000
296 H5 C5 C4 120.000 3.000
296 C5 C4 H4 120.000 3.000
296 C5 C4 C3 120.000 3.000
296 H4 C4 C3 120.000 3.000
296 C8 C7 H7 120.000 3.000
296 C8 C7 C6 120.000 3.000
296 H7 C7 C6 120.000 3.000
296 C7 C6 H6 120.000 3.000
296 C7 C6 C3 120.000 3.000
296 H6 C6 C3 120.000 3.000
296 C6 C3 O2 120.000 3.000
296 C6 C3 C4 120.000 3.000
296 O2 C3 C4 120.000 3.000
296 C3 O2 C1 120.000 3.000
296 O2 C1 H1B 109.470 3.000
296 O2 C1 H1A 109.470 3.000
296 O2 C1 H1 109.470 3.000
296 H1B C1 H1A 109.470 3.000
296 H1B C1 H1 109.470 3.000
296 H1A C1 H1 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
296 var_1 F2 C11 C12 O13 145.004 20.000 1
296 var_2 F2 C11 C9 C8 60.013 20.000 1
296 var_3 C11 C9 N10 HN10 176.090 20.000 1
296 var_4 C11 C9 C8 C7 -100.022 20.000 1
296 CONST_1 C9 C8 C5 C4 180.000 0.000 0
296 CONST_2 C8 C5 C4 C3 0.000 0.000 0
296 CONST_3 C9 C8 C7 C6 180.000 0.000 0
296 CONST_4 C8 C7 C6 C3 0.000 0.000 0
296 CONST_5 C7 C6 C3 O2 180.000 0.000 0
296 CONST_6 C6 C3 C4 C5 0.000 0.000 0
296 var_5 C6 C3 O2 C1 -0.254 20.000 1
296 var_6 C3 O2 C1 H1 -59.965 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
296 chir_01 C9 C8 N10 C11 negativ
296 chir_02 C11 C9 C12 F1 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
296 plan-1 C3 0.020
296 plan-1 O2 0.020
296 plan-1 C4 0.020
296 plan-1 C6 0.020
296 plan-1 C5 0.020
296 plan-1 C7 0.020
296 plan-1 C8 0.020
296 plan-1 H4 0.020
296 plan-1 H5 0.020
296 plan-1 H6 0.020
296 plan-1 H7 0.020
296 plan-1 C9 0.020
296 plan-2 N10 0.020
296 plan-2 C9 0.020
296 plan-2 HN10 0.020
296 plan-2 HN1A 0.020
296 plan-3 C12 0.020
296 plan-3 C11 0.020
296 plan-3 O13 0.020
296 plan-3 O14 0.020
# ------------------------------------------------------
|
