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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
AAA AAA '(2-ACETYL-5-METHYLANILINO)(2,6-DIBRO' non-polymer 39 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AAA
#
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
AAA BR2 BR BR 0.000 0.000 0.000 0.000
AAA C14 C CR6 0.000 -1.035 0.546 -1.485
AAA C13 C CR16 0.000 -0.423 1.149 -2.570
AAA H13 H H 0.000 0.649 1.307 -2.569
AAA C12 C CR16 0.000 -1.180 1.549 -3.656
AAA H12 H H 0.000 -0.702 2.023 -4.504
AAA C11 C CR16 0.000 -2.547 1.344 -3.659
AAA H11 H H 0.000 -3.140 1.659 -4.508
AAA C10 C CR6 0.000 -3.157 0.737 -2.576
AAA BR1 BR BR 0.000 -5.027 0.456 -2.582
AAA C9 C CR6 0.000 -2.402 0.336 -1.490
AAA C8 C CH1 0.000 -3.067 -0.324 -0.311
AAA H8 H H 0.000 -4.158 -0.229 -0.405
AAA C8A C C 0.000 -2.690 -1.783 -0.274
AAA O8B O O 0.000 -3.106 -2.538 -1.126
AAA N8B N NH2 0.000 -1.892 -2.248 0.705
AAA HN82 H H 0.000 -1.541 -1.621 1.419
AAA HN81 H H 0.000 -1.636 -3.228 0.733
AAA N7 N NH1 0.000 -2.626 0.324 0.925
AAA HN7 H H 0.000 -1.771 0.862 0.936
AAA C6 C CR6 0.000 -3.381 0.201 2.080
AAA C1 C CR6 0.000 -3.044 0.938 3.230
AAA C1A C C 0.000 -1.894 1.847 3.211
AAA O1B O O 0.000 -1.167 1.886 2.241
AAA C1B C CH3 0.000 -1.615 2.733 4.399
AAA H1B3 H H 0.000 -2.443 3.373 4.567
AAA H1B2 H H 0.000 -1.453 2.134 5.259
AAA H1B1 H H 0.000 -0.751 3.318 4.211
AAA C5 C CR16 0.000 -4.472 -0.660 2.115
AAA H5 H H 0.000 -4.733 -1.237 1.236
AAA C4 C CR6 0.000 -5.222 -0.781 3.265
AAA C4A C CH3 0.000 -6.406 -1.713 3.291
AAA H4A3 H H 0.000 -6.235 -2.521 2.628
AAA H4A2 H H 0.000 -6.542 -2.084 4.273
AAA H4A1 H H 0.000 -7.275 -1.188 2.989
AAA C3 C CR16 0.000 -4.895 -0.053 4.399
AAA H3 H H 0.000 -5.492 -0.157 5.296
AAA C2 C CR16 0.000 -3.817 0.803 4.389
AAA H2 H H 0.000 -3.566 1.369 5.278
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
AAA BR2 n/a C14 START
AAA C14 BR2 C9 .
AAA C13 C14 C12 .
AAA H13 C13 . .
AAA C12 C13 C11 .
AAA H12 C12 . .
AAA C11 C12 C10 .
AAA H11 C11 . .
AAA C10 C11 BR1 .
AAA BR1 C10 . .
AAA C9 C14 C8 .
AAA C8 C9 N7 .
AAA H8 C8 . .
AAA C8A C8 N8B .
AAA O8B C8A . .
AAA N8B C8A HN81 .
AAA HN82 N8B . .
AAA HN81 N8B . .
AAA N7 C8 C6 .
AAA HN7 N7 . .
AAA C6 N7 C5 .
AAA C1 C6 C1A .
AAA C1A C1 C1B .
AAA O1B C1A . .
AAA C1B C1A H1B1 .
AAA H1B3 C1B . .
AAA H1B2 C1B . .
AAA H1B1 C1B . .
AAA C5 C6 C4 .
AAA H5 C5 . .
AAA C4 C5 C3 .
AAA C4A C4 H4A1 .
AAA H4A3 C4A . .
AAA H4A2 C4A . .
AAA H4A1 C4A . .
AAA C3 C4 C2 .
AAA H3 C3 . .
AAA C2 C3 H2 .
AAA H2 C2 . END
AAA C1 C2 . ADD
AAA C9 C10 . 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
AAA C1A C1 single 1.500 0.020
AAA C1 C2 double 1.390 0.020
AAA C1 C6 single 1.487 0.020
AAA C1B C1A single 1.500 0.020
AAA O1B C1A double 1.220 0.020
AAA H1B1 C1B single 1.059 0.020
AAA H1B2 C1B single 1.059 0.020
AAA H1B3 C1B single 1.059 0.020
AAA C2 C3 single 1.390 0.020
AAA H2 C2 single 1.083 0.020
AAA C3 C4 double 1.390 0.020
AAA H3 C3 single 1.083 0.020
AAA C4A C4 single 1.506 0.020
AAA C4 C5 single 1.390 0.020
AAA H4A1 C4A single 1.059 0.020
AAA H4A2 C4A single 1.059 0.020
AAA H4A3 C4A single 1.059 0.020
AAA C5 C6 double 1.390 0.020
AAA H5 C5 single 1.083 0.020
AAA C6 N7 single 1.350 0.020
AAA N7 C8 single 1.450 0.020
AAA HN7 N7 single 1.010 0.020
AAA C8A C8 single 1.500 0.020
AAA C8 C9 single 1.480 0.020
AAA H8 C8 single 1.099 0.020
AAA N8B C8A single 1.332 0.020
AAA O8B C8A double 1.220 0.020
AAA HN81 N8B single 1.010 0.020
AAA HN82 N8B single 1.010 0.020
AAA C9 C10 double 1.487 0.020
AAA C9 C14 single 1.487 0.020
AAA BR1 C10 single 1.890 0.020
AAA C10 C11 single 1.390 0.020
AAA C11 C12 double 1.390 0.020
AAA H11 C11 single 1.083 0.020
AAA C12 C13 single 1.390 0.020
AAA H12 C12 single 1.083 0.020
AAA C13 C14 double 1.390 0.020
AAA H13 C13 single 1.083 0.020
AAA C14 BR2 single 1.890 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
AAA BR2 C14 C13 120.000 3.000
AAA BR2 C14 C9 120.000 3.000
AAA C13 C14 C9 120.000 3.000
AAA C14 C13 H13 120.000 3.000
AAA C14 C13 C12 120.000 3.000
AAA H13 C13 C12 120.000 3.000
AAA C13 C12 H12 120.000 3.000
AAA C13 C12 C11 120.000 3.000
AAA H12 C12 C11 120.000 3.000
AAA C12 C11 H11 120.000 3.000
AAA C12 C11 C10 120.000 3.000
AAA H11 C11 C10 120.000 3.000
AAA C11 C10 BR1 120.000 3.000
AAA C11 C10 C9 120.000 3.000
AAA BR1 C10 C9 120.000 3.000
AAA C14 C9 C8 120.000 3.000
AAA C14 C9 C10 120.000 3.000
AAA C8 C9 C10 120.000 3.000
AAA C9 C8 H8 109.470 3.000
AAA C9 C8 C8A 109.500 3.000
AAA C9 C8 N7 109.470 3.000
AAA H8 C8 C8A 108.810 3.000
AAA H8 C8 N7 108.550 3.000
AAA C8A C8 N7 111.600 3.000
AAA C8 C8A O8B 120.500 3.000
AAA C8 C8A N8B 120.000 3.000
AAA O8B C8A N8B 123.000 3.000
AAA C8A N8B HN82 120.000 3.000
AAA C8A N8B HN81 120.000 3.000
AAA HN82 N8B HN81 120.000 3.000
AAA C8 N7 HN7 118.500 3.000
AAA C8 N7 C6 120.000 3.000
AAA HN7 N7 C6 120.000 3.000
AAA N7 C6 C1 120.000 3.000
AAA N7 C6 C5 120.000 3.000
AAA C1 C6 C5 120.000 3.000
AAA C6 C1 C1A 120.000 3.000
AAA C6 C1 C2 120.000 3.000
AAA C1A C1 C2 120.000 3.000
AAA C1 C1A O1B 120.500 3.000
AAA C1 C1A C1B 120.000 3.000
AAA O1B C1A C1B 123.000 3.000
AAA C1A C1B H1B3 109.470 3.000
AAA C1A C1B H1B2 109.470 3.000
AAA C1A C1B H1B1 109.470 3.000
AAA H1B3 C1B H1B2 109.470 3.000
AAA H1B3 C1B H1B1 109.470 3.000
AAA H1B2 C1B H1B1 109.470 3.000
AAA C6 C5 H5 120.000 3.000
AAA C6 C5 C4 120.000 3.000
AAA H5 C5 C4 120.000 3.000
AAA C5 C4 C4A 120.000 3.000
AAA C5 C4 C3 120.000 3.000
AAA C4A C4 C3 120.000 3.000
AAA C4 C4A H4A3 109.470 3.000
AAA C4 C4A H4A2 109.470 3.000
AAA C4 C4A H4A1 109.470 3.000
AAA H4A3 C4A H4A2 109.470 3.000
AAA H4A3 C4A H4A1 109.470 3.000
AAA H4A2 C4A H4A1 109.470 3.000
AAA C4 C3 H3 120.000 3.000
AAA C4 C3 C2 120.000 3.000
AAA H3 C3 C2 120.000 3.000
AAA C3 C2 H2 120.000 3.000
AAA C3 C2 C1 120.000 3.000
AAA H2 C2 C1 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
AAA CONST_1 BR2 C14 C13 C12 180.000 0.000 0
AAA CONST_2 C14 C13 C12 C11 0.000 0.000 0
AAA CONST_3 C13 C12 C11 C10 0.000 0.000 0
AAA CONST_4 C12 C11 C10 BR1 180.000 0.000 0
AAA CONST_5 BR2 C14 C9 C8 0.000 0.000 0
AAA CONST_6 C14 C9 C10 C11 0.000 0.000 0
AAA var_1 C14 C9 C8 N7 49.022 20.000 1
AAA var_2 C9 C8 C8A N8B 110.979 20.000 3
AAA CONST_7 C8 C8A N8B HN81 180.000 0.000 0
AAA var_3 C9 C8 N7 C6 159.675 20.000 3
AAA var_4 C8 N7 C6 C5 7.454 20.000 1
AAA CONST_8 N7 C6 C1 C1A 0.000 0.000 0
AAA CONST_9 C6 C1 C2 C3 0.000 0.000 0
AAA var_5 C6 C1 C1A C1B 174.132 20.000 1
AAA var_6 C1 C1A C1B H1B1 -179.988 20.000 1
AAA CONST_10 N7 C6 C5 C4 180.000 0.000 0
AAA CONST_11 C6 C5 C4 C3 0.000 0.000 0
AAA var_7 C5 C4 C4A H4A1 -89.972 20.000 1
AAA CONST_12 C5 C4 C3 C2 0.000 0.000 0
AAA CONST_13 C4 C3 C2 C1 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
AAA chir_01 C8 N7 C8A C9 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
AAA plan-1 C1 0.020
AAA plan-1 C1A 0.020
AAA plan-1 C2 0.020
AAA plan-1 C6 0.020
AAA plan-1 C3 0.020
AAA plan-1 C4 0.020
AAA plan-1 C5 0.020
AAA plan-1 H2 0.020
AAA plan-1 H3 0.020
AAA plan-1 C4A 0.020
AAA plan-1 H5 0.020
AAA plan-1 N7 0.020
AAA plan-1 HN7 0.020
AAA plan-2 C1A 0.020
AAA plan-2 C1 0.020
AAA plan-2 C1B 0.020
AAA plan-2 O1B 0.020
AAA plan-3 N7 0.020
AAA plan-3 C6 0.020
AAA plan-3 C8 0.020
AAA plan-3 HN7 0.020
AAA plan-4 C8A 0.020
AAA plan-4 C8 0.020
AAA plan-4 N8B 0.020
AAA plan-4 O8B 0.020
AAA plan-4 HN82 0.020
AAA plan-4 HN81 0.020
AAA plan-5 N8B 0.020
AAA plan-5 C8A 0.020
AAA plan-5 HN81 0.020
AAA plan-5 HN82 0.020
AAA plan-6 C9 0.020
AAA plan-6 C8 0.020
AAA plan-6 C10 0.020
AAA plan-6 C14 0.020
AAA plan-6 C11 0.020
AAA plan-6 C12 0.020
AAA plan-6 C13 0.020
AAA plan-6 BR1 0.020
AAA plan-6 H11 0.020
AAA plan-6 H12 0.020
AAA plan-6 H13 0.020
AAA plan-6 BR2 0.020
# ------------------------------------------------------
|
