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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
HBC HBC '(2-AMINO-3-PHENYL-BICYCLO[2.2.1]HEPT' non-polymer 43 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HBC
#
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
HBC O1 O O 0.000 0.000 0.000 0.000
HBC C14 C C 0.000 -0.872 0.827 0.160
HBC C1 C CR6 0.000 -1.320 1.169 1.519
HBC C6 C CR16 0.000 -2.422 2.008 1.705
HBC H61 H H 0.000 -2.946 2.413 0.849
HBC C5 C CR16 0.000 -2.840 2.318 2.982
HBC H51 H H 0.000 -3.701 2.959 3.128
HBC C4 C CR16 0.000 -2.164 1.811 4.078
HBC H41 H H 0.000 -2.494 2.062 5.079
HBC C3 C CR16 0.000 -1.068 0.985 3.902
HBC H31 H H 0.000 -0.543 0.592 4.764
HBC C2 C CR16 0.000 -0.642 0.660 2.632
HBC H21 H H 0.000 0.215 0.013 2.495
HBC C13 C CT 0.000 -1.495 1.505 -1.031
HBC C7 C CH1 0.000 -0.784 1.060 -2.344
HBC H71 H H 0.000 0.311 0.976 -2.295
HBC N1 N NH2 0.000 -1.429 2.965 -0.882
HBC HN12 H H 0.000 -1.054 3.534 -1.629
HBC HN11 H H 0.000 -1.758 3.404 -0.033
HBC C12 C CH1 0.000 -2.961 1.048 -1.207
HBC H12 H H 0.000 -3.634 1.916 -1.170
HBC C10 C CH1 0.000 -3.003 0.398 -2.624
HBC H10 H H 0.000 -3.850 -0.274 -2.823
HBC C11 C CH2 0.000 -1.562 -0.264 -2.663
HBC H112 H H 0.000 -1.240 -0.652 -3.632
HBC H111 H H 0.000 -1.355 -1.005 -1.888
HBC C9 C CH2 0.000 -2.816 1.580 -3.623
HBC H91 H H 0.000 -3.478 2.417 -3.390
HBC H92 H H 0.000 -2.976 1.267 -4.657
HBC C8 C CH2 0.000 -1.346 2.018 -3.438
HBC H82 H H 0.000 -1.271 3.051 -3.092
HBC H81 H H 0.000 -0.769 1.901 -4.358
HBC C16 C CR6 0.000 -3.354 0.043 -0.156
HBC C17 C CR16 0.000 -2.531 -1.033 0.112
HBC H17 H H 0.000 -1.605 -1.157 -0.436
HBC C18 C CR16 0.000 -2.890 -1.953 1.080
HBC H18 H H 0.000 -2.242 -2.793 1.295
HBC C19 C CR16 0.000 -4.077 -1.801 1.772
HBC H19 H H 0.000 -4.360 -2.523 2.528
HBC C20 C CR16 0.000 -4.902 -0.728 1.499
HBC H20 H H 0.000 -5.832 -0.609 2.042
HBC C15 C CR16 0.000 -4.542 0.194 0.535
HBC H15 H H 0.000 -5.190 1.036 0.321
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
HBC O1 n/a C14 START
HBC C14 O1 C13 .
HBC C1 C14 C6 .
HBC C6 C1 C5 .
HBC H61 C6 . .
HBC C5 C6 C4 .
HBC H51 C5 . .
HBC C4 C5 C3 .
HBC H41 C4 . .
HBC C3 C4 C2 .
HBC H31 C3 . .
HBC C2 C3 H21 .
HBC H21 C2 . .
HBC C13 C14 C12 .
HBC C7 C13 H71 .
HBC H71 C7 . .
HBC N1 C13 HN11 .
HBC HN12 N1 . .
HBC HN11 N1 . .
HBC C12 C13 C16 .
HBC H12 C12 . .
HBC C10 C12 C9 .
HBC H10 C10 . .
HBC C11 C10 H111 .
HBC H112 C11 . .
HBC H111 C11 . .
HBC C9 C10 C8 .
HBC H91 C9 . .
HBC H92 C9 . .
HBC C8 C9 H81 .
HBC H82 C8 . .
HBC H81 C8 . .
HBC C16 C12 C17 .
HBC C17 C16 C18 .
HBC H17 C17 . .
HBC C18 C17 C19 .
HBC H18 C18 . .
HBC C19 C18 C20 .
HBC H19 C19 . .
HBC C20 C19 C15 .
HBC H20 C20 . .
HBC C15 C20 H15 .
HBC H15 C15 . END
HBC C1 C2 . ADD
HBC C7 C8 . ADD
HBC C7 C11 . ADD
HBC C15 C16 . 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
HBC C1 C2 double 1.390 0.020
HBC C6 C1 single 1.390 0.020
HBC C1 C14 single 1.500 0.020
HBC C2 C3 single 1.390 0.020
HBC H21 C2 single 1.083 0.020
HBC C3 C4 double 1.390 0.020
HBC H31 C3 single 1.083 0.020
HBC C4 C5 single 1.390 0.020
HBC H41 C4 single 1.083 0.020
HBC C5 C6 double 1.390 0.020
HBC H51 C5 single 1.083 0.020
HBC H61 C6 single 1.083 0.020
HBC C7 C8 single 1.524 0.020
HBC C7 C11 single 1.524 0.020
HBC C7 C13 single 1.524 0.020
HBC H71 C7 single 1.099 0.020
HBC C8 C9 single 1.524 0.020
HBC H81 C8 single 1.092 0.020
HBC H82 C8 single 1.092 0.020
HBC C9 C10 single 1.524 0.020
HBC H91 C9 single 1.092 0.020
HBC H92 C9 single 1.092 0.020
HBC C11 C10 single 1.524 0.020
HBC C10 C12 single 1.524 0.020
HBC H10 C10 single 1.099 0.020
HBC H111 C11 single 1.092 0.020
HBC H112 C11 single 1.092 0.020
HBC C12 C13 single 1.524 0.020
HBC C16 C12 single 1.480 0.020
HBC H12 C12 single 1.099 0.020
HBC N1 C13 single 1.462 0.020
HBC C13 C14 single 1.507 0.020
HBC HN11 N1 single 1.010 0.020
HBC HN12 N1 single 1.010 0.020
HBC C14 O1 double 1.220 0.020
HBC C15 C16 double 1.390 0.020
HBC C15 C20 single 1.390 0.020
HBC H15 C15 single 1.083 0.020
HBC C17 C16 single 1.390 0.020
HBC C18 C17 double 1.390 0.020
HBC H17 C17 single 1.083 0.020
HBC C19 C18 single 1.390 0.020
HBC H18 C18 single 1.083 0.020
HBC C20 C19 double 1.390 0.020
HBC H19 C19 single 1.083 0.020
HBC H20 C20 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
HBC O1 C14 C1 120.500 3.000
HBC O1 C14 C13 120.500 3.000
HBC C1 C14 C13 120.000 3.000
HBC C14 C1 C6 120.000 3.000
HBC C14 C1 C2 120.000 3.000
HBC C6 C1 C2 120.000 3.000
HBC C1 C6 H61 120.000 3.000
HBC C1 C6 C5 120.000 3.000
HBC H61 C6 C5 120.000 3.000
HBC C6 C5 H51 120.000 3.000
HBC C6 C5 C4 120.000 3.000
HBC H51 C5 C4 120.000 3.000
HBC C5 C4 H41 120.000 3.000
HBC C5 C4 C3 120.000 3.000
HBC H41 C4 C3 120.000 3.000
HBC C4 C3 H31 120.000 3.000
HBC C4 C3 C2 120.000 3.000
HBC H31 C3 C2 120.000 3.000
HBC C3 C2 H21 120.000 3.000
HBC C3 C2 C1 120.000 3.000
HBC H21 C2 C1 120.000 3.000
HBC C14 C13 C7 109.470 3.000
HBC C14 C13 N1 109.500 3.000
HBC C14 C13 C12 109.470 3.000
HBC C7 C13 N1 109.500 3.000
HBC C7 C13 C12 111.000 3.000
HBC N1 C13 C12 109.500 3.000
HBC C13 C7 H71 108.340 3.000
HBC C13 C7 C8 111.000 3.000
HBC C13 C7 C11 111.000 3.000
HBC C8 C7 C11 109.470 3.000
HBC H71 C7 C8 108.340 3.000
HBC H71 C7 C11 108.340 3.000
HBC C13 N1 HN12 120.000 3.000
HBC C13 N1 HN11 120.000 3.000
HBC HN12 N1 HN11 120.000 3.000
HBC C13 C12 H12 108.340 3.000
HBC C13 C12 C10 111.000 3.000
HBC C13 C12 C16 109.470 3.000
HBC H12 C12 C10 108.340 3.000
HBC H12 C12 C16 109.470 3.000
HBC C10 C12 C16 109.470 3.000
HBC C12 C10 H10 108.340 3.000
HBC C12 C10 C11 111.000 3.000
HBC C12 C10 C9 111.000 3.000
HBC H10 C10 C11 108.340 3.000
HBC H10 C10 C9 108.340 3.000
HBC C11 C10 C9 109.470 3.000
HBC C10 C11 H112 109.470 3.000
HBC C10 C11 H111 109.470 3.000
HBC C10 C11 C7 111.000 3.000
HBC H112 C11 H111 107.900 3.000
HBC H112 C11 C7 109.470 3.000
HBC H111 C11 C7 109.470 3.000
HBC C10 C9 H91 109.470 3.000
HBC C10 C9 H92 109.470 3.000
HBC C10 C9 C8 111.000 3.000
HBC H91 C9 H92 107.900 3.000
HBC H91 C9 C8 109.470 3.000
HBC H92 C9 C8 109.470 3.000
HBC C9 C8 H82 109.470 3.000
HBC C9 C8 H81 109.470 3.000
HBC C9 C8 C7 111.000 3.000
HBC H82 C8 H81 107.900 3.000
HBC H82 C8 C7 109.470 3.000
HBC H81 C8 C7 109.470 3.000
HBC C12 C16 C17 120.000 3.000
HBC C12 C16 C15 120.000 3.000
HBC C17 C16 C15 120.000 3.000
HBC C16 C17 H17 120.000 3.000
HBC C16 C17 C18 120.000 3.000
HBC H17 C17 C18 120.000 3.000
HBC C17 C18 H18 120.000 3.000
HBC C17 C18 C19 120.000 3.000
HBC H18 C18 C19 120.000 3.000
HBC C18 C19 H19 120.000 3.000
HBC C18 C19 C20 120.000 3.000
HBC H19 C19 C20 120.000 3.000
HBC C19 C20 H20 120.000 3.000
HBC C19 C20 C15 120.000 3.000
HBC H20 C20 C15 120.000 3.000
HBC C20 C15 H15 120.000 3.000
HBC C20 C15 C16 120.000 3.000
HBC H15 C15 C16 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
HBC var_1 O1 C14 C1 C6 -172.894 20.000 1
HBC CONST_1 C14 C1 C2 C3 180.000 0.000 0
HBC CONST_2 C14 C1 C6 C5 180.000 0.000 0
HBC CONST_3 C1 C6 C5 C4 0.000 0.000 0
HBC CONST_4 C6 C5 C4 C3 0.000 0.000 0
HBC CONST_5 C5 C4 C3 C2 0.000 0.000 0
HBC CONST_6 C4 C3 C2 C1 0.000 0.000 0
HBC var_2 O1 C14 C13 C12 110.988 20.000 1
HBC var_3 C14 C13 C7 C8 -170.036 20.000 1
HBC var_4 C13 C7 C8 C9 -60.000 20.000 3
HBC var_5 C13 C7 C11 C10 60.000 20.000 3
HBC var_6 C14 C13 N1 HN11 -51.058 20.000 1
HBC var_7 C14 C13 C12 C16 -0.768 20.000 1
HBC var_8 C13 C12 C10 C9 -69.219 20.000 3
HBC var_9 C12 C10 C11 C7 -60.000 20.000 3
HBC var_10 C12 C10 C9 C8 60.000 20.000 3
HBC var_11 C10 C9 C8 C7 0.000 20.000 3
HBC var_12 C13 C12 C16 C17 -47.996 20.000 1
HBC CONST_7 C12 C16 C17 C18 180.000 0.000 0
HBC CONST_8 C16 C17 C18 C19 0.000 0.000 0
HBC CONST_9 C17 C18 C19 C20 0.000 0.000 0
HBC CONST_10 C18 C19 C20 C15 0.000 0.000 0
HBC CONST_11 C19 C20 C15 C16 0.000 0.000 0
HBC CONST_12 C20 C15 C16 C12 180.000 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
HBC chir_01 C7 C8 C11 C13 positiv
HBC chir_02 C10 C9 C11 C12 negativ
HBC chir_03 C12 C10 C13 C16 positiv
HBC chir_04 C13 C7 C12 N1 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
HBC plan-1 C1 0.020
HBC plan-1 C2 0.020
HBC plan-1 C6 0.020
HBC plan-1 C14 0.020
HBC plan-1 C3 0.020
HBC plan-1 C4 0.020
HBC plan-1 C5 0.020
HBC plan-1 H21 0.020
HBC plan-1 H31 0.020
HBC plan-1 H41 0.020
HBC plan-1 H51 0.020
HBC plan-1 H61 0.020
HBC plan-2 N1 0.020
HBC plan-2 C13 0.020
HBC plan-2 HN11 0.020
HBC plan-2 HN12 0.020
HBC plan-3 C14 0.020
HBC plan-3 C1 0.020
HBC plan-3 C13 0.020
HBC plan-3 O1 0.020
HBC plan-4 C15 0.020
HBC plan-4 C16 0.020
HBC plan-4 C20 0.020
HBC plan-4 H15 0.020
HBC plan-4 C17 0.020
HBC plan-4 C18 0.020
HBC plan-4 C19 0.020
HBC plan-4 C12 0.020
HBC plan-4 H17 0.020
HBC plan-4 H18 0.020
HBC plan-4 H19 0.020
HBC plan-4 H20 0.020
# ------------------------------------------------------
|
