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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
3B6 3B6 '(2S)-N-(4-cyano-3-iodophenyl)-3-(4-c' non-polymer 39 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3B6
#
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
3B6 N22 N NS 0.000 0.000 0.000 0.000
3B6 C22 C CSP 0.000 -1.077 -0.358 -0.028
3B6 C19 C CR6 0.000 -2.436 -0.810 -0.065
3B6 C18 C CR16 0.000 -2.863 -1.820 0.800
3B6 H18 H H 0.000 -2.166 -2.264 1.500
3B6 C17 C CR16 0.000 -4.171 -2.251 0.762
3B6 H17 H H 0.000 -4.502 -3.034 1.433
3B6 C20 C CR16 0.000 -3.339 -0.241 -0.968
3B6 H20 H H 0.000 -3.013 0.545 -1.638
3B6 C21 C CR16 0.000 -4.644 -0.681 -1.004
3B6 H21 H H 0.000 -5.342 -0.247 -1.709
3B6 C16 C CR6 0.000 -5.065 -1.682 -0.137
3B6 O14 O O2 0.000 -6.353 -2.110 -0.171
3B6 C13 C CH2 0.000 -7.220 -1.483 -1.120
3B6 H13 H H 0.000 -6.829 -1.639 -2.128
3B6 H13A H H 0.000 -7.271 -0.412 -0.913
3B6 C11 C CT 0.000 -8.618 -2.091 -1.013
3B6 O11 O OH1 0.000 -8.551 -3.493 -1.283
3B6 HO11 H H 0.000 -8.206 -3.631 -2.176
3B6 C12 C CH3 0.000 -9.163 -1.871 0.400
3B6 H12B H H 0.000 -8.522 -2.335 1.104
3B6 H12A H H 0.000 -9.214 -0.832 0.602
3B6 H12 H H 0.000 -10.133 -2.292 0.476
3B6 C10 C C 0.000 -9.532 -1.430 -2.012
3B6 O10 O O 0.000 -9.290 -0.309 -2.406
3B6 N9 N NH1 0.000 -10.618 -2.084 -2.469
3B6 HN9 H H 0.000 -10.864 -2.985 -2.083
3B6 C6 C CR6 0.000 -11.403 -1.519 -3.475
3B6 C5 C CR16 0.000 -12.776 -1.736 -3.488
3B6 H5 H H 0.000 -13.235 -2.344 -2.718
3B6 C1 C CR16 0.000 -10.808 -0.739 -4.461
3B6 H1 H H 0.000 -9.738 -0.573 -4.447
3B6 C2 C CR16 0.000 -11.578 -0.178 -5.455
3B6 H2 H H 0.000 -11.115 0.429 -6.223
3B6 C3 C CR6 0.000 -12.959 -0.394 -5.473
3B6 C4 C CR6 0.000 -13.554 -1.178 -4.479
3B6 I7 I I 0.000 -15.623 -1.506 -4.498
3B6 C8 C CSP 0.000 -13.763 0.188 -6.505
3B6 N8 N NS 0.000 -14.402 0.649 -7.324
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
3B6 N22 n/a C22 START
3B6 C22 N22 C19 .
3B6 C19 C22 C20 .
3B6 C18 C19 C17 .
3B6 H18 C18 . .
3B6 C17 C18 H17 .
3B6 H17 C17 . .
3B6 C20 C19 C21 .
3B6 H20 C20 . .
3B6 C21 C20 C16 .
3B6 H21 C21 . .
3B6 C16 C21 O14 .
3B6 O14 C16 C13 .
3B6 C13 O14 C11 .
3B6 H13 C13 . .
3B6 H13A C13 . .
3B6 C11 C13 C10 .
3B6 O11 C11 HO11 .
3B6 HO11 O11 . .
3B6 C12 C11 H12 .
3B6 H12B C12 . .
3B6 H12A C12 . .
3B6 H12 C12 . .
3B6 C10 C11 N9 .
3B6 O10 C10 . .
3B6 N9 C10 C6 .
3B6 HN9 N9 . .
3B6 C6 N9 C1 .
3B6 C5 C6 H5 .
3B6 H5 C5 . .
3B6 C1 C6 C2 .
3B6 H1 C1 . .
3B6 C2 C1 C3 .
3B6 H2 C2 . .
3B6 C3 C2 C8 .
3B6 C4 C3 I7 .
3B6 I7 C4 . .
3B6 C8 C3 N8 .
3B6 N8 C8 . END
3B6 C5 C4 . ADD
3B6 C16 C17 . 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
3B6 C5 C4 double 1.390 0.020
3B6 C5 C6 single 1.390 0.020
3B6 I7 C4 single 2.090 0.020
3B6 C4 C3 single 1.487 0.020
3B6 C8 C3 single 1.285 0.020
3B6 C3 C2 double 1.390 0.020
3B6 N8 C8 triple 1.158 0.020
3B6 C2 C1 single 1.390 0.020
3B6 C1 C6 double 1.390 0.020
3B6 C6 N9 single 1.350 0.020
3B6 N9 C10 single 1.330 0.020
3B6 O10 C10 double 1.220 0.020
3B6 C10 C11 single 1.507 0.020
3B6 O11 C11 single 1.432 0.020
3B6 C12 C11 single 1.524 0.020
3B6 C11 C13 single 1.524 0.020
3B6 C13 O14 single 1.426 0.020
3B6 O14 C16 single 1.370 0.020
3B6 C16 C17 double 1.390 0.020
3B6 C16 C21 single 1.390 0.020
3B6 C17 C18 single 1.390 0.020
3B6 C18 C19 double 1.390 0.020
3B6 C19 C22 single 1.285 0.020
3B6 C20 C19 single 1.390 0.020
3B6 C22 N22 triple 1.158 0.020
3B6 C21 C20 double 1.390 0.020
3B6 H5 C5 single 1.083 0.020
3B6 H2 C2 single 1.083 0.020
3B6 H1 C1 single 1.083 0.020
3B6 HN9 N9 single 1.010 0.020
3B6 HO11 O11 single 0.967 0.020
3B6 H12 C12 single 1.059 0.020
3B6 H12A C12 single 1.059 0.020
3B6 H12B C12 single 1.059 0.020
3B6 H13 C13 single 1.092 0.020
3B6 H13A C13 single 1.092 0.020
3B6 H17 C17 single 1.083 0.020
3B6 H18 C18 single 1.083 0.020
3B6 H20 C20 single 1.083 0.020
3B6 H21 C21 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
3B6 N22 C22 C19 180.000 3.000
3B6 C22 C19 C18 120.000 3.000
3B6 C22 C19 C20 120.000 3.000
3B6 C18 C19 C20 120.000 3.000
3B6 C19 C18 H18 120.000 3.000
3B6 C19 C18 C17 120.000 3.000
3B6 H18 C18 C17 120.000 3.000
3B6 C18 C17 H17 120.000 3.000
3B6 C18 C17 C16 120.000 3.000
3B6 H17 C17 C16 120.000 3.000
3B6 C19 C20 H20 120.000 3.000
3B6 C19 C20 C21 120.000 3.000
3B6 H20 C20 C21 120.000 3.000
3B6 C20 C21 H21 120.000 3.000
3B6 C20 C21 C16 120.000 3.000
3B6 H21 C21 C16 120.000 3.000
3B6 C21 C16 O14 120.000 3.000
3B6 C21 C16 C17 120.000 3.000
3B6 O14 C16 C17 120.000 3.000
3B6 C16 O14 C13 120.000 3.000
3B6 O14 C13 H13 109.470 3.000
3B6 O14 C13 H13A 109.470 3.000
3B6 O14 C13 C11 109.500 3.000
3B6 H13 C13 H13A 107.900 3.000
3B6 H13 C13 C11 109.470 3.000
3B6 H13A C13 C11 109.470 3.000
3B6 C13 C11 O11 109.470 3.000
3B6 C13 C11 C12 111.000 3.000
3B6 C13 C11 C10 109.470 3.000
3B6 O11 C11 C12 109.470 3.000
3B6 O11 C11 C10 109.470 3.000
3B6 C12 C11 C10 109.470 3.000
3B6 C11 O11 HO11 109.470 3.000
3B6 C11 C12 H12B 109.470 3.000
3B6 C11 C12 H12A 109.470 3.000
3B6 C11 C12 H12 109.470 3.000
3B6 H12B C12 H12A 109.470 3.000
3B6 H12B C12 H12 109.470 3.000
3B6 H12A C12 H12 109.470 3.000
3B6 C11 C10 O10 120.500 3.000
3B6 C11 C10 N9 116.500 3.000
3B6 O10 C10 N9 123.000 3.000
3B6 C10 N9 HN9 120.000 3.000
3B6 C10 N9 C6 120.000 3.000
3B6 HN9 N9 C6 120.000 3.000
3B6 N9 C6 C5 120.000 3.000
3B6 N9 C6 C1 120.000 3.000
3B6 C5 C6 C1 120.000 3.000
3B6 C6 C5 H5 120.000 3.000
3B6 C6 C5 C4 120.000 3.000
3B6 H5 C5 C4 120.000 3.000
3B6 C6 C1 H1 120.000 3.000
3B6 C6 C1 C2 120.000 3.000
3B6 H1 C1 C2 120.000 3.000
3B6 C1 C2 H2 120.000 3.000
3B6 C1 C2 C3 120.000 3.000
3B6 H2 C2 C3 120.000 3.000
3B6 C2 C3 C4 120.000 3.000
3B6 C2 C3 C8 120.000 3.000
3B6 C4 C3 C8 120.000 3.000
3B6 C3 C4 I7 120.000 3.000
3B6 C3 C4 C5 120.000 3.000
3B6 I7 C4 C5 120.000 3.000
3B6 C3 C8 N8 180.000 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
3B6 var_1 N22 C22 C19 C20 -4.376 20.000 1
3B6 CONST_1 C22 C19 C18 C17 180.000 0.000 0
3B6 CONST_2 C19 C18 C17 C16 0.000 0.000 0
3B6 CONST_3 C22 C19 C20 C21 180.000 0.000 0
3B6 CONST_4 C19 C20 C21 C16 0.000 0.000 0
3B6 CONST_5 C20 C21 C16 O14 180.000 0.000 0
3B6 CONST_6 C21 C16 C17 C18 0.000 0.000 0
3B6 var_2 C21 C16 O14 C13 -0.251 20.000 1
3B6 var_3 C16 O14 C13 C11 179.962 20.000 1
3B6 var_4 O14 C13 C11 C10 179.990 20.000 1
3B6 var_5 C13 C11 O11 HO11 -59.990 20.000 1
3B6 var_6 C13 C11 C12 H12 179.986 20.000 1
3B6 var_7 C13 C11 C10 N9 155.017 20.000 1
3B6 CONST_7 C11 C10 N9 C6 180.000 0.000 0
3B6 var_8 C10 N9 C6 C1 33.547 20.000 1
3B6 CONST_8 N9 C6 C5 C4 180.000 0.000 0
3B6 CONST_9 C6 C5 C4 C3 0.000 0.000 0
3B6 CONST_10 N9 C6 C1 C2 180.000 0.000 0
3B6 CONST_11 C6 C1 C2 C3 0.000 0.000 0
3B6 CONST_12 C1 C2 C3 C8 180.000 0.000 0
3B6 CONST_13 C2 C3 C4 I7 180.000 0.000 0
3B6 var_9 C2 C3 C8 N8 175.291 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
3B6 chir_01 C11 C10 O11 C12 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
3B6 plan-1 C5 0.020
3B6 plan-1 C4 0.020
3B6 plan-1 C6 0.020
3B6 plan-1 H5 0.020
3B6 plan-1 C3 0.020
3B6 plan-1 C2 0.020
3B6 plan-1 C1 0.020
3B6 plan-1 I7 0.020
3B6 plan-1 C8 0.020
3B6 plan-1 H2 0.020
3B6 plan-1 H1 0.020
3B6 plan-1 N9 0.020
3B6 plan-1 HN9 0.020
3B6 plan-2 N9 0.020
3B6 plan-2 C6 0.020
3B6 plan-2 C10 0.020
3B6 plan-2 HN9 0.020
3B6 plan-3 C10 0.020
3B6 plan-3 N9 0.020
3B6 plan-3 O10 0.020
3B6 plan-3 C11 0.020
3B6 plan-3 HN9 0.020
3B6 plan-4 C16 0.020
3B6 plan-4 O14 0.020
3B6 plan-4 C17 0.020
3B6 plan-4 C21 0.020
3B6 plan-4 C18 0.020
3B6 plan-4 C19 0.020
3B6 plan-4 C20 0.020
3B6 plan-4 H17 0.020
3B6 plan-4 H18 0.020
3B6 plan-4 C22 0.020
3B6 plan-4 H20 0.020
3B6 plan-4 H21 0.020
# ------------------------------------------------------
|
