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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
CAE CAE 'CAMPHANE ' non-polymer 28 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CAE
#
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
CAE C10 C CH3 0.000 0.000 0.000 0.000
CAE H101 H H 0.000 0.769 0.024 -0.728
CAE H102 H H 0.000 0.078 0.854 0.623
CAE H103 H H 0.000 0.100 -0.875 0.588
CAE C1 C CT 0.000 -1.363 -0.004 -0.695
CAE C7 C CT 0.000 -2.620 -0.014 0.244
CAE C8 C CH3 0.000 -2.696 -1.289 1.086
CAE H83 H H 0.000 -2.547 -2.134 0.465
CAE H82 H H 0.000 -1.945 -1.266 1.834
CAE H81 H H 0.000 -3.648 -1.354 1.546
CAE C9 C CH3 0.000 -2.700 1.243 1.111
CAE H93 H H 0.000 -1.949 1.206 1.857
CAE H92 H H 0.000 -2.554 2.100 0.506
CAE H91 H H 0.000 -3.653 1.294 1.571
CAE C4 C CH1 0.000 -3.687 -0.004 -0.907
CAE H4 H H 0.000 -4.740 -0.009 -0.593
CAE C5 C CH2 0.000 -3.214 -1.228 -1.749
CAE H51 H H 0.000 -3.490 -1.127 -2.801
CAE H52 H H 0.000 -3.613 -2.167 -1.358
CAE C6 C CH2 0.000 -1.654 -1.227 -1.615
CAE H62 H H 0.000 -1.156 -1.087 -2.577
CAE H61 H H 0.000 -1.279 -2.137 -1.141
CAE C3 C CH2 0.000 -3.217 1.237 -1.724
CAE H31 H H 0.000 -3.621 2.166 -1.318
CAE H32 H H 0.000 -3.487 1.154 -2.779
CAE C2 C CH2 0.000 -1.678 1.237 -1.584
CAE H22 H H 0.000 -1.317 2.142 -1.090
CAE H21 H H 0.000 -1.183 1.129 -2.551
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
CAE C10 n/a C1 START
CAE H101 C10 . .
CAE H102 C10 . .
CAE H103 C10 . .
CAE C1 C10 C7 .
CAE C7 C1 C4 .
CAE C8 C7 H81 .
CAE H83 C8 . .
CAE H82 C8 . .
CAE H81 C8 . .
CAE C9 C7 H91 .
CAE H93 C9 . .
CAE H92 C9 . .
CAE H91 C9 . .
CAE C4 C7 C3 .
CAE H4 C4 . .
CAE C5 C4 C6 .
CAE H51 C5 . .
CAE H52 C5 . .
CAE C6 C5 H61 .
CAE H62 C6 . .
CAE H61 C6 . .
CAE C3 C4 C2 .
CAE H31 C3 . .
CAE H32 C3 . .
CAE C2 C3 H21 .
CAE H22 C2 . .
CAE H21 C2 . END
CAE C1 C2 . ADD
CAE C1 C6 . 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
CAE C1 C2 single 1.524 0.020
CAE C1 C6 single 1.524 0.020
CAE C7 C1 single 1.524 0.020
CAE C1 C10 single 1.524 0.020
CAE C2 C3 single 1.524 0.020
CAE H21 C2 single 1.092 0.020
CAE H22 C2 single 1.092 0.020
CAE C3 C4 single 1.524 0.020
CAE H31 C3 single 1.092 0.020
CAE H32 C3 single 1.092 0.020
CAE C5 C4 single 1.524 0.020
CAE C4 C7 single 1.524 0.020
CAE H4 C4 single 1.099 0.020
CAE C6 C5 single 1.524 0.020
CAE H51 C5 single 1.092 0.020
CAE H52 C5 single 1.092 0.020
CAE H61 C6 single 1.092 0.020
CAE H62 C6 single 1.092 0.020
CAE C8 C7 single 1.524 0.020
CAE C9 C7 single 1.524 0.020
CAE H81 C8 single 1.059 0.020
CAE H82 C8 single 1.059 0.020
CAE H83 C8 single 1.059 0.020
CAE H91 C9 single 1.059 0.020
CAE H92 C9 single 1.059 0.020
CAE H93 C9 single 1.059 0.020
CAE H101 C10 single 1.059 0.020
CAE H102 C10 single 1.059 0.020
CAE H103 C10 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
CAE H101 C10 H102 109.470 3.000
CAE H101 C10 H103 109.470 3.000
CAE H102 C10 H103 109.470 3.000
CAE H101 C10 C1 109.470 3.000
CAE H102 C10 C1 109.470 3.000
CAE H103 C10 C1 109.470 3.000
CAE C10 C1 C7 111.000 3.000
CAE C10 C1 C2 111.000 3.000
CAE C10 C1 C6 111.000 3.000
CAE C2 C1 C6 111.000 3.000
CAE C7 C1 C2 111.000 3.000
CAE C7 C1 C6 111.000 3.000
CAE C1 C7 C8 111.000 3.000
CAE C1 C7 C9 111.000 3.000
CAE C1 C7 C4 111.000 3.000
CAE C8 C7 C9 111.000 3.000
CAE C8 C7 C4 111.000 3.000
CAE C9 C7 C4 111.000 3.000
CAE C7 C8 H83 109.470 3.000
CAE C7 C8 H82 109.470 3.000
CAE C7 C8 H81 109.470 3.000
CAE H83 C8 H82 109.470 3.000
CAE H83 C8 H81 109.470 3.000
CAE H82 C8 H81 109.470 3.000
CAE C7 C9 H93 109.470 3.000
CAE C7 C9 H92 109.470 3.000
CAE C7 C9 H91 109.470 3.000
CAE H93 C9 H92 109.470 3.000
CAE H93 C9 H91 109.470 3.000
CAE H92 C9 H91 109.470 3.000
CAE C7 C4 H4 108.340 3.000
CAE C7 C4 C5 111.000 3.000
CAE C7 C4 C3 111.000 3.000
CAE H4 C4 C5 108.340 3.000
CAE H4 C4 C3 108.340 3.000
CAE C5 C4 C3 109.470 3.000
CAE C4 C5 H51 109.470 3.000
CAE C4 C5 H52 109.470 3.000
CAE C4 C5 C6 111.000 3.000
CAE H51 C5 H52 107.900 3.000
CAE H51 C5 C6 109.470 3.000
CAE H52 C5 C6 109.470 3.000
CAE C5 C6 H62 109.470 3.000
CAE C5 C6 H61 109.470 3.000
CAE C5 C6 C1 111.000 3.000
CAE H62 C6 H61 107.900 3.000
CAE H62 C6 C1 109.470 3.000
CAE H61 C6 C1 109.470 3.000
CAE C4 C3 H31 109.470 3.000
CAE C4 C3 H32 109.470 3.000
CAE C4 C3 C2 111.000 3.000
CAE H31 C3 H32 107.900 3.000
CAE H31 C3 C2 109.470 3.000
CAE H32 C3 C2 109.470 3.000
CAE C3 C2 H22 109.470 3.000
CAE C3 C2 H21 109.470 3.000
CAE C3 C2 C1 111.000 3.000
CAE H22 C2 H21 107.900 3.000
CAE H22 C2 C1 109.470 3.000
CAE H21 C2 C1 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
CAE var_1 H103 C10 C1 C7 60.998 20.000 1
CAE var_2 C10 C1 C2 C3 -150.000 20.000 1
CAE var_3 C10 C1 C6 C5 150.000 20.000 1
CAE var_4 C10 C1 C7 C4 179.643 20.000 1
CAE var_5 C1 C7 C8 H81 -168.068 20.000 1
CAE var_6 C1 C7 C9 H91 168.120 20.000 1
CAE var_7 C1 C7 C4 C3 -53.584 20.000 1
CAE var_8 C7 C4 C5 C6 -30.000 20.000 3
CAE var_9 C4 C5 C6 C1 0.000 20.000 3
CAE var_10 C7 C4 C3 C2 30.000 20.000 3
CAE var_11 C4 C3 C2 C1 0.000 20.000 3
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
CAE chir_01 C1 C2 C6 C7 positiv
CAE chir_02 C4 C3 C5 C7 negativ
CAE chir_03 C7 C1 C4 C8 negativ
# ------------------------------------------------------
|
