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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
388 388 '(2-{[(4-BROMO-2-FLUOROBENZYL)AMINO]C' non-polymer 35 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_388
#
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
388 O23 O OC -0.500 0.000 0.000 0.000
388 C22 C C 0.000 -0.988 -0.718 -0.268
388 O24 O OC -0.500 -0.955 -1.687 -1.059
388 C21 C CH2 0.000 -2.195 -0.245 0.493
388 H211 H H 0.000 -2.399 0.796 0.234
388 H212 H H 0.000 -1.999 -0.321 1.564
388 O20 O O2 0.000 -3.323 -1.049 0.156
388 C15 C CR6 0.000 -4.507 -0.736 0.756
388 C14 C CR16 0.000 -4.596 -0.778 2.147
388 H14 H H 0.000 -3.731 -1.056 2.736
388 C12 C CR6 0.000 -5.797 -0.461 2.780
388 CL1 CL CL 0.000 -5.907 -0.512 4.497
388 C10 C CR16 0.000 -6.912 -0.101 2.020
388 H10 H H 0.000 -7.845 0.145 2.511
388 C9 C CR16 0.000 -6.823 -0.060 0.629
388 H9 H H 0.000 -7.688 0.218 0.039
388 C8 C CR6 0.000 -5.621 -0.377 -0.003
388 C11 C C 0.000 -5.551 -0.327 -1.457
388 O12 O O 0.000 -6.247 0.482 -2.093
388 N10 N NH1 0.000 -4.657 -1.206 -2.079
388 HN10 H H 0.000 -4.124 -1.836 -1.497
388 C1 C CH2 0.000 -4.456 -1.260 -3.509
388 H11 H H 0.000 -5.384 -0.952 -3.995
388 H12 H H 0.000 -4.228 -2.292 -3.782
388 C2 C CR6 0.000 -3.336 -0.364 -3.953
388 C3 C CR16 0.000 -3.609 0.954 -4.300
388 H3 H H 0.000 -4.623 1.331 -4.250
388 C4 C CR16 0.000 -2.570 1.789 -4.713
388 H4 H H 0.000 -2.776 2.817 -4.984
388 C5 C CR6 0.000 -1.265 1.298 -4.777
388 BR8 BR BR 0.000 0.142 2.428 -5.335
388 C6 C CR16 0.000 -1.000 -0.025 -4.427
388 H6 H H 0.000 0.013 -0.405 -4.476
388 C7 C CR6 0.000 -2.038 -0.859 -4.014
388 F9 F F 0.000 -1.774 -2.129 -3.677
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
388 O23 n/a C22 START
388 C22 O23 C21 .
388 O24 C22 . .
388 C21 C22 O20 .
388 H211 C21 . .
388 H212 C21 . .
388 O20 C21 C15 .
388 C15 O20 C8 .
388 C14 C15 C12 .
388 H14 C14 . .
388 C12 C14 C10 .
388 CL1 C12 . .
388 C10 C12 C9 .
388 H10 C10 . .
388 C9 C10 H9 .
388 H9 C9 . .
388 C8 C15 C11 .
388 C11 C8 N10 .
388 O12 C11 . .
388 N10 C11 C1 .
388 HN10 N10 . .
388 C1 N10 C2 .
388 H11 C1 . .
388 H12 C1 . .
388 C2 C1 C3 .
388 C3 C2 C4 .
388 H3 C3 . .
388 C4 C3 C5 .
388 H4 C4 . .
388 C5 C4 C6 .
388 BR8 C5 . .
388 C6 C5 C7 .
388 H6 C6 . .
388 C7 C6 F9 .
388 F9 C7 . END
388 C2 C7 . ADD
388 C8 C9 . 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
388 C2 C1 single 1.511 0.020
388 C1 N10 single 1.450 0.020
388 H11 C1 single 1.092 0.020
388 H12 C1 single 1.092 0.020
388 N10 C11 single 1.330 0.020
388 HN10 N10 single 1.010 0.020
388 O12 C11 double 1.220 0.020
388 C11 C8 single 1.500 0.020
388 C2 C7 double 1.487 0.020
388 C3 C2 single 1.390 0.020
388 C7 C6 single 1.390 0.020
388 F9 C7 single 1.345 0.020
388 C6 C5 double 1.390 0.020
388 H6 C6 single 1.083 0.020
388 BR8 C5 single 1.890 0.020
388 C5 C4 single 1.390 0.020
388 C4 C3 double 1.390 0.020
388 H4 C4 single 1.083 0.020
388 H3 C3 single 1.083 0.020
388 C8 C9 double 1.390 0.020
388 C8 C15 single 1.487 0.020
388 C9 C10 single 1.390 0.020
388 H9 C9 single 1.083 0.020
388 C10 C12 double 1.390 0.020
388 H10 C10 single 1.083 0.020
388 C12 C14 single 1.390 0.020
388 CL1 C12 single 1.795 0.020
388 C14 C15 double 1.390 0.020
388 H14 C14 single 1.083 0.020
388 C15 O20 single 1.370 0.020
388 O20 C21 single 1.426 0.020
388 C21 C22 single 1.510 0.020
388 H211 C21 single 1.092 0.020
388 H212 C21 single 1.092 0.020
388 O24 C22 deloc 1.250 0.020
388 C22 O23 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
388 O23 C22 O24 123.000 3.000
388 O23 C22 C21 118.500 3.000
388 O24 C22 C21 118.500 3.000
388 C22 C21 H211 109.470 3.000
388 C22 C21 H212 109.470 3.000
388 C22 C21 O20 109.470 3.000
388 H211 C21 H212 107.900 3.000
388 H211 C21 O20 109.470 3.000
388 H212 C21 O20 109.470 3.000
388 C21 O20 C15 120.000 3.000
388 O20 C15 C14 120.000 3.000
388 O20 C15 C8 120.000 3.000
388 C14 C15 C8 120.000 3.000
388 C15 C14 H14 120.000 3.000
388 C15 C14 C12 120.000 3.000
388 H14 C14 C12 120.000 3.000
388 C14 C12 CL1 120.000 3.000
388 C14 C12 C10 120.000 3.000
388 CL1 C12 C10 120.000 3.000
388 C12 C10 H10 120.000 3.000
388 C12 C10 C9 120.000 3.000
388 H10 C10 C9 120.000 3.000
388 C10 C9 H9 120.000 3.000
388 C10 C9 C8 120.000 3.000
388 H9 C9 C8 120.000 3.000
388 C15 C8 C11 120.000 3.000
388 C15 C8 C9 120.000 3.000
388 C11 C8 C9 120.000 3.000
388 C8 C11 O12 120.500 3.000
388 C8 C11 N10 120.000 3.000
388 O12 C11 N10 123.000 3.000
388 C11 N10 HN10 120.000 3.000
388 C11 N10 C1 121.500 3.000
388 HN10 N10 C1 118.500 3.000
388 N10 C1 H11 109.470 3.000
388 N10 C1 H12 109.470 3.000
388 N10 C1 C2 109.500 3.000
388 H11 C1 H12 107.900 3.000
388 H11 C1 C2 109.470 3.000
388 H12 C1 C2 109.470 3.000
388 C1 C2 C3 120.000 3.000
388 C1 C2 C7 120.000 3.000
388 C3 C2 C7 120.000 3.000
388 C2 C3 H3 120.000 3.000
388 C2 C3 C4 120.000 3.000
388 H3 C3 C4 120.000 3.000
388 C3 C4 H4 120.000 3.000
388 C3 C4 C5 120.000 3.000
388 H4 C4 C5 120.000 3.000
388 C4 C5 BR8 120.000 3.000
388 C4 C5 C6 120.000 3.000
388 BR8 C5 C6 120.000 3.000
388 C5 C6 H6 120.000 3.000
388 C5 C6 C7 120.000 3.000
388 H6 C6 C7 120.000 3.000
388 C6 C7 F9 120.000 3.000
388 C6 C7 C2 120.000 3.000
388 F9 C7 C2 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
388 var_1 O23 C22 C21 O20 178.617 20.000 3
388 var_2 C22 C21 O20 C15 -179.314 20.000 1
388 var_3 C21 O20 C15 C8 119.970 20.000 1
388 CONST_1 O20 C15 C14 C12 180.000 0.000 0
388 CONST_2 C15 C14 C12 C10 0.000 0.000 0
388 CONST_3 C14 C12 C10 C9 0.000 0.000 0
388 CONST_4 C12 C10 C9 C8 0.000 0.000 0
388 CONST_5 O20 C15 C8 C11 0.000 0.000 0
388 CONST_6 C15 C8 C9 C10 0.000 0.000 0
388 var_4 C15 C8 C11 N10 29.997 20.000 1
388 CONST_7 C8 C11 N10 C1 180.000 0.000 0
388 var_5 C11 N10 C1 C2 92.001 20.000 3
388 var_6 N10 C1 C2 C3 -90.008 20.000 2
388 CONST_8 C1 C2 C7 C6 180.000 0.000 0
388 CONST_9 C1 C2 C3 C4 180.000 0.000 0
388 CONST_10 C2 C3 C4 C5 0.000 0.000 0
388 CONST_11 C3 C4 C5 C6 0.000 0.000 0
388 CONST_12 C4 C5 C6 C7 0.000 0.000 0
388 CONST_13 C5 C6 C7 F9 180.000 0.000 0
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
388 plan-1 N10 0.020
388 plan-1 C1 0.020
388 plan-1 C11 0.020
388 plan-1 HN10 0.020
388 plan-2 C11 0.020
388 plan-2 N10 0.020
388 plan-2 O12 0.020
388 plan-2 C8 0.020
388 plan-2 HN10 0.020
388 plan-3 C2 0.020
388 plan-3 C1 0.020
388 plan-3 C7 0.020
388 plan-3 C3 0.020
388 plan-3 C6 0.020
388 plan-3 C5 0.020
388 plan-3 C4 0.020
388 plan-3 F9 0.020
388 plan-3 H6 0.020
388 plan-3 BR8 0.020
388 plan-3 H4 0.020
388 plan-3 H3 0.020
388 plan-4 C8 0.020
388 plan-4 C11 0.020
388 plan-4 C9 0.020
388 plan-4 C15 0.020
388 plan-4 C10 0.020
388 plan-4 C12 0.020
388 plan-4 C14 0.020
388 plan-4 H9 0.020
388 plan-4 H10 0.020
388 plan-4 CL1 0.020
388 plan-4 H14 0.020
388 plan-4 O20 0.020
388 plan-5 C22 0.020
388 plan-5 C21 0.020
388 plan-5 O24 0.020
388 plan-5 O23 0.020
# ------------------------------------------------------
|
