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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
AU4 AU4 '4,4'-(AMINOMETHYLENE)BIS(N,N-DIMETHY' non-polymer 43 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AU4
#
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
AU4 N8 N NH2 0.000 0.000 0.000 0.000
AU4 HN81 H H 0.000 0.866 0.509 -0.135
AU4 HN82 H H 0.000 -0.054 -0.705 0.725
AU4 C13 C CH1 0.000 -1.165 0.282 -0.848
AU4 H13 H H 0.000 -0.911 1.072 -1.569
AU4 C4 C CR6 0.000 -1.560 -0.968 -1.590
AU4 C3 C CR16 0.000 -1.517 -2.193 -0.951
AU4 H3 H H 0.000 -1.195 -2.253 0.081
AU4 C2 C CR16 0.000 -1.884 -3.341 -1.627
AU4 H2 H H 0.000 -1.858 -4.299 -1.123
AU4 C1 C CR6 0.000 -2.286 -3.263 -2.955
AU4 N16 N N 0.000 -2.653 -4.422 -3.643
AU4 C16 C CH3 0.000 -3.077 -4.339 -5.043
AU4 H163 H H 0.000 -3.770 -5.114 -5.251
AU4 H162 H H 0.000 -3.535 -3.400 -5.221
AU4 H161 H H 0.000 -2.234 -4.444 -5.677
AU4 C17 C CH3 0.000 -2.613 -5.720 -2.965
AU4 H173 H H 0.000 -2.922 -6.481 -3.636
AU4 H172 H H 0.000 -1.625 -5.921 -2.639
AU4 H171 H H 0.000 -3.264 -5.704 -2.129
AU4 C6 C CR16 0.000 -2.323 -2.031 -3.596
AU4 H6 H H 0.000 -2.634 -1.968 -4.631
AU4 C5 C CR16 0.000 -1.961 -0.888 -2.912
AU4 H5 H H 0.000 -1.990 0.073 -3.411
AU4 C9 C CR6 0.000 -2.315 0.739 0.014
AU4 C8 C CR16 0.000 -3.133 1.767 -0.417
AU4 H8 H H 0.000 -2.948 2.242 -1.373
AU4 C7 C CR16 0.000 -4.187 2.188 0.370
AU4 H7 H H 0.000 -4.828 2.993 0.032
AU4 C10 C CR16 0.000 -2.544 0.134 1.235
AU4 H10 H H 0.000 -1.898 -0.667 1.571
AU4 C11 C CR16 0.000 -3.597 0.549 2.027
AU4 H11 H H 0.000 -3.777 0.074 2.983
AU4 C12 C CR6 0.000 -4.424 1.578 1.594
AU4 N15 N N 0.000 -5.490 2.001 2.392
AU4 C15 C CH3 0.000 -5.739 1.356 3.684
AU4 H153 H H 0.000 -4.824 1.009 4.091
AU4 H152 H H 0.000 -6.178 2.053 4.351
AU4 H151 H H 0.000 -6.398 0.536 3.551
AU4 C14 C CH3 0.000 -6.359 3.090 1.938
AU4 H143 H H 0.000 -6.737 3.617 2.776
AU4 H142 H H 0.000 -5.806 3.755 1.326
AU4 H141 H H 0.000 -7.168 2.691 1.381
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
AU4 N8 n/a C13 START
AU4 HN81 N8 . .
AU4 HN82 N8 . .
AU4 C13 N8 C9 .
AU4 H13 C13 . .
AU4 C4 C13 C3 .
AU4 C3 C4 C2 .
AU4 H3 C3 . .
AU4 C2 C3 C1 .
AU4 H2 C2 . .
AU4 C1 C2 C6 .
AU4 N16 C1 C17 .
AU4 C16 N16 H161 .
AU4 H163 C16 . .
AU4 H162 C16 . .
AU4 H161 C16 . .
AU4 C17 N16 H171 .
AU4 H173 C17 . .
AU4 H172 C17 . .
AU4 H171 C17 . .
AU4 C6 C1 C5 .
AU4 H6 C6 . .
AU4 C5 C6 H5 .
AU4 H5 C5 . .
AU4 C9 C13 C10 .
AU4 C8 C9 C7 .
AU4 H8 C8 . .
AU4 C7 C8 H7 .
AU4 H7 C7 . .
AU4 C10 C9 C11 .
AU4 H10 C10 . .
AU4 C11 C10 C12 .
AU4 H11 C11 . .
AU4 C12 C11 N15 .
AU4 N15 C12 C14 .
AU4 C15 N15 H151 .
AU4 H153 C15 . .
AU4 H152 C15 . .
AU4 H151 C15 . .
AU4 C14 N15 H141 .
AU4 H143 C14 . .
AU4 H142 C14 . .
AU4 H141 C14 . END
AU4 C12 C7 . ADD
AU4 C4 C5 . 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
AU4 C14 N15 single 1.455 0.020
AU4 H141 C14 single 1.059 0.020
AU4 H142 C14 single 1.059 0.020
AU4 H143 C14 single 1.059 0.020
AU4 N15 C12 single 1.400 0.020
AU4 C15 N15 single 1.455 0.020
AU4 H151 C15 single 1.059 0.020
AU4 H152 C15 single 1.059 0.020
AU4 H153 C15 single 1.059 0.020
AU4 C12 C7 double 1.390 0.020
AU4 C12 C11 single 1.390 0.020
AU4 C7 C8 single 1.390 0.020
AU4 H7 C7 single 1.083 0.020
AU4 C8 C9 double 1.390 0.020
AU4 H8 C8 single 1.083 0.020
AU4 C11 C10 double 1.390 0.020
AU4 H11 C11 single 1.083 0.020
AU4 C10 C9 single 1.390 0.020
AU4 H10 C10 single 1.083 0.020
AU4 C9 C13 single 1.480 0.020
AU4 C13 N8 single 1.450 0.020
AU4 C4 C13 single 1.480 0.020
AU4 H13 C13 single 1.099 0.020
AU4 HN81 N8 single 1.010 0.020
AU4 HN82 N8 single 1.010 0.020
AU4 C4 C5 single 1.390 0.020
AU4 C3 C4 double 1.390 0.020
AU4 C5 C6 double 1.390 0.020
AU4 H5 C5 single 1.083 0.020
AU4 C6 C1 single 1.390 0.020
AU4 H6 C6 single 1.083 0.020
AU4 N16 C1 single 1.400 0.020
AU4 C1 C2 double 1.390 0.020
AU4 C2 C3 single 1.390 0.020
AU4 H2 C2 single 1.083 0.020
AU4 H3 C3 single 1.083 0.020
AU4 C16 N16 single 1.455 0.020
AU4 C17 N16 single 1.455 0.020
AU4 H171 C17 single 1.059 0.020
AU4 H172 C17 single 1.059 0.020
AU4 H173 C17 single 1.059 0.020
AU4 H161 C16 single 1.059 0.020
AU4 H162 C16 single 1.059 0.020
AU4 H163 C16 single 1.059 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
AU4 HN81 N8 HN82 120.000 3.000
AU4 HN81 N8 C13 120.000 3.000
AU4 HN82 N8 C13 120.000 3.000
AU4 N8 C13 H13 109.470 3.000
AU4 N8 C13 C4 109.470 3.000
AU4 N8 C13 C9 109.470 3.000
AU4 H13 C13 C4 109.470 3.000
AU4 H13 C13 C9 109.470 3.000
AU4 C4 C13 C9 109.500 3.000
AU4 C13 C4 C3 120.000 3.000
AU4 C13 C4 C5 120.000 3.000
AU4 C3 C4 C5 120.000 3.000
AU4 C4 C3 H3 120.000 3.000
AU4 C4 C3 C2 120.000 3.000
AU4 H3 C3 C2 120.000 3.000
AU4 C3 C2 H2 120.000 3.000
AU4 C3 C2 C1 120.000 3.000
AU4 H2 C2 C1 120.000 3.000
AU4 C2 C1 N16 120.000 3.000
AU4 C2 C1 C6 120.000 3.000
AU4 N16 C1 C6 120.000 3.000
AU4 C1 N16 C16 120.000 3.000
AU4 C1 N16 C17 120.000 3.000
AU4 C16 N16 C17 120.000 3.000
AU4 N16 C16 H163 109.470 3.000
AU4 N16 C16 H162 109.470 3.000
AU4 N16 C16 H161 109.470 3.000
AU4 H163 C16 H162 109.470 3.000
AU4 H163 C16 H161 109.470 3.000
AU4 H162 C16 H161 109.470 3.000
AU4 N16 C17 H173 109.470 3.000
AU4 N16 C17 H172 109.470 3.000
AU4 N16 C17 H171 109.470 3.000
AU4 H173 C17 H172 109.470 3.000
AU4 H173 C17 H171 109.470 3.000
AU4 H172 C17 H171 109.470 3.000
AU4 C1 C6 H6 120.000 3.000
AU4 C1 C6 C5 120.000 3.000
AU4 H6 C6 C5 120.000 3.000
AU4 C6 C5 H5 120.000 3.000
AU4 C6 C5 C4 120.000 3.000
AU4 H5 C5 C4 120.000 3.000
AU4 C13 C9 C8 120.000 3.000
AU4 C13 C9 C10 120.000 3.000
AU4 C8 C9 C10 120.000 3.000
AU4 C9 C8 H8 120.000 3.000
AU4 C9 C8 C7 120.000 3.000
AU4 H8 C8 C7 120.000 3.000
AU4 C8 C7 H7 120.000 3.000
AU4 C8 C7 C12 120.000 3.000
AU4 H7 C7 C12 120.000 3.000
AU4 C9 C10 H10 120.000 3.000
AU4 C9 C10 C11 120.000 3.000
AU4 H10 C10 C11 120.000 3.000
AU4 C10 C11 H11 120.000 3.000
AU4 C10 C11 C12 120.000 3.000
AU4 H11 C11 C12 120.000 3.000
AU4 C11 C12 N15 120.000 3.000
AU4 C11 C12 C7 120.000 3.000
AU4 N15 C12 C7 120.000 3.000
AU4 C12 N15 C15 120.000 3.000
AU4 C12 N15 C14 120.000 3.000
AU4 C15 N15 C14 120.000 3.000
AU4 N15 C15 H153 109.470 3.000
AU4 N15 C15 H152 109.470 3.000
AU4 N15 C15 H151 109.470 3.000
AU4 H153 C15 H152 109.470 3.000
AU4 H153 C15 H151 109.470 3.000
AU4 H152 C15 H151 109.470 3.000
AU4 N15 C14 H143 109.470 3.000
AU4 N15 C14 H142 109.470 3.000
AU4 N15 C14 H141 109.470 3.000
AU4 H143 C14 H142 109.470 3.000
AU4 H143 C14 H141 109.470 3.000
AU4 H142 C14 H141 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
AU4 var_1 HN82 N8 C13 C9 59.994 20.000 1
AU4 var_2 N8 C13 C4 C3 39.736 20.000 1
AU4 CONST_1 C13 C4 C5 C6 180.000 0.000 0
AU4 CONST_2 C13 C4 C3 C2 180.000 0.000 0
AU4 CONST_3 C4 C3 C2 C1 0.000 0.000 0
AU4 CONST_4 C3 C2 C1 C6 0.000 0.000 0
AU4 var_3 C2 C1 N16 C17 0.017 20.000 1
AU4 var_4 C1 N16 C16 H161 90.009 20.000 1
AU4 var_5 C1 N16 C17 H171 59.957 20.000 1
AU4 CONST_5 C2 C1 C6 C5 0.000 0.000 0
AU4 CONST_6 C1 C6 C5 C4 0.000 0.000 0
AU4 var_6 N8 C13 C9 C10 -39.711 20.000 1
AU4 CONST_7 C13 C9 C8 C7 180.000 0.000 0
AU4 CONST_8 C9 C8 C7 C12 0.000 0.000 0
AU4 CONST_9 C13 C9 C10 C11 180.000 0.000 0
AU4 CONST_10 C9 C10 C11 C12 0.000 0.000 0
AU4 CONST_11 C10 C11 C12 N15 180.000 0.000 0
AU4 CONST_12 C11 C12 C7 C8 0.000 0.000 0
AU4 var_7 C11 C12 N15 C14 179.762 20.000 1
AU4 var_8 C12 N15 C15 H151 -90.013 20.000 1
AU4 var_9 C12 N15 C14 H141 90.007 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
AU4 chir_01 C13 C9 N8 C4 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
AU4 plan-1 N15 0.020
AU4 plan-1 C14 0.020
AU4 plan-1 C15 0.020
AU4 plan-1 C12 0.020
AU4 plan-2 C12 0.020
AU4 plan-2 N15 0.020
AU4 plan-2 C7 0.020
AU4 plan-2 C11 0.020
AU4 plan-2 C8 0.020
AU4 plan-2 C10 0.020
AU4 plan-2 C9 0.020
AU4 plan-2 H7 0.020
AU4 plan-2 H8 0.020
AU4 plan-2 H11 0.020
AU4 plan-2 H10 0.020
AU4 plan-2 C13 0.020
AU4 plan-3 N8 0.020
AU4 plan-3 C13 0.020
AU4 plan-3 HN81 0.020
AU4 plan-3 HN82 0.020
AU4 plan-4 C4 0.020
AU4 plan-4 C13 0.020
AU4 plan-4 C5 0.020
AU4 plan-4 C3 0.020
AU4 plan-4 C6 0.020
AU4 plan-4 C1 0.020
AU4 plan-4 C2 0.020
AU4 plan-4 H5 0.020
AU4 plan-4 H6 0.020
AU4 plan-4 N16 0.020
AU4 plan-4 H2 0.020
AU4 plan-4 H3 0.020
AU4 plan-5 N16 0.020
AU4 plan-5 C1 0.020
AU4 plan-5 C17 0.020
AU4 plan-5 C16 0.020
# ------------------------------------------------------
|
