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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
CAM CAM 'CAMPHOR ' non-polymer 27 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CAM
#
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
CAM O O O 0.000 0.000 0.000 0.000
CAM C2 C C 0.000 -1.007 -0.085 0.662
CAM C3 C CH2 0.000 -1.209 -0.867 1.966
CAM H31 H H 0.000 -0.548 -0.509 2.758
CAM H32 H H 0.000 -1.055 -1.939 1.822
CAM C4 C CH1 0.000 -2.692 -0.602 2.365
CAM H4 H H 0.000 -3.140 -1.317 3.069
CAM C5 C CH2 0.000 -2.736 0.898 2.787
CAM H51 H H 0.000 -1.938 1.147 3.489
CAM H52 H H 0.000 -3.700 1.171 3.221
CAM C6 C CH2 0.000 -2.524 1.676 1.467
CAM H62 H H 0.000 -1.619 2.286 1.495
CAM H61 H H 0.000 -3.381 2.308 1.224
CAM C7 C CT 0.000 -3.353 -0.523 0.945
CAM C8 C CH3 0.000 -3.256 -1.851 0.190
CAM H83 H H 0.000 -3.595 -1.719 -0.804
CAM H82 H H 0.000 -2.248 -2.178 0.178
CAM H81 H H 0.000 -3.856 -2.578 0.674
CAM C9 C CH3 0.000 -4.794 -0.013 1.008
CAM H93 H H 0.000 -4.824 0.899 1.546
CAM H92 H H 0.000 -5.158 0.145 0.026
CAM H91 H H 0.000 -5.402 -0.730 1.497
CAM C1 C CT 0.000 -2.370 0.554 0.371
CAM C10 C CH3 0.000 -2.621 0.995 -1.073
CAM H103 H H 0.000 -2.508 0.165 -1.722
CAM H102 H H 0.000 -3.605 1.379 -1.160
CAM H101 H H 0.000 -1.925 1.747 -1.340
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
CAM O n/a C2 START
CAM C2 O C3 .
CAM C3 C2 C4 .
CAM H31 C3 . .
CAM H32 C3 . .
CAM C4 C3 C7 .
CAM H4 C4 . .
CAM C5 C4 C6 .
CAM H51 C5 . .
CAM H52 C5 . .
CAM C6 C5 H61 .
CAM H62 C6 . .
CAM H61 C6 . .
CAM C7 C4 C1 .
CAM C8 C7 H81 .
CAM H83 C8 . .
CAM H82 C8 . .
CAM H81 C8 . .
CAM C9 C7 H91 .
CAM H93 C9 . .
CAM H92 C9 . .
CAM H91 C9 . .
CAM C1 C7 C10 .
CAM C10 C1 H101 .
CAM H103 C10 . .
CAM H102 C10 . .
CAM H101 C10 . END
CAM C1 C2 . ADD
CAM 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
CAM C1 C2 single 1.507 0.020
CAM C1 C6 single 1.524 0.020
CAM C1 C7 single 1.524 0.020
CAM C10 C1 single 1.524 0.020
CAM C2 O double 1.220 0.020
CAM C3 C2 single 1.510 0.020
CAM C4 C3 single 1.524 0.020
CAM H31 C3 single 1.092 0.020
CAM H32 C3 single 1.092 0.020
CAM C5 C4 single 1.524 0.020
CAM C7 C4 single 1.524 0.020
CAM H4 C4 single 1.099 0.020
CAM C6 C5 single 1.524 0.020
CAM H51 C5 single 1.092 0.020
CAM H52 C5 single 1.092 0.020
CAM H61 C6 single 1.092 0.020
CAM H62 C6 single 1.092 0.020
CAM C8 C7 single 1.524 0.020
CAM C9 C7 single 1.524 0.020
CAM H81 C8 single 1.059 0.020
CAM H82 C8 single 1.059 0.020
CAM H83 C8 single 1.059 0.020
CAM H91 C9 single 1.059 0.020
CAM H92 C9 single 1.059 0.020
CAM H93 C9 single 1.059 0.020
CAM H101 C10 single 1.059 0.020
CAM H102 C10 single 1.059 0.020
CAM 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
CAM O C2 C3 120.500 3.000
CAM O C2 C1 120.500 3.000
CAM C3 C2 C1 120.000 3.000
CAM C2 C3 H31 109.470 3.000
CAM C2 C3 H32 109.470 3.000
CAM C2 C3 C4 109.470 3.000
CAM H31 C3 H32 107.900 3.000
CAM H31 C3 C4 109.470 3.000
CAM H32 C3 C4 109.470 3.000
CAM C3 C4 H4 108.340 3.000
CAM C3 C4 C5 109.470 3.000
CAM C3 C4 C7 111.000 3.000
CAM H4 C4 C5 108.340 3.000
CAM H4 C4 C7 108.340 3.000
CAM C5 C4 C7 111.000 3.000
CAM C4 C5 H51 109.470 3.000
CAM C4 C5 H52 109.470 3.000
CAM C4 C5 C6 111.000 3.000
CAM H51 C5 H52 107.900 3.000
CAM H51 C5 C6 109.470 3.000
CAM H52 C5 C6 109.470 3.000
CAM C5 C6 H62 109.470 3.000
CAM C5 C6 H61 109.470 3.000
CAM C5 C6 C1 111.000 3.000
CAM H62 C6 H61 107.900 3.000
CAM H62 C6 C1 109.470 3.000
CAM H61 C6 C1 109.470 3.000
CAM C4 C7 C8 111.000 3.000
CAM C4 C7 C9 111.000 3.000
CAM C4 C7 C1 111.000 3.000
CAM C8 C7 C9 111.000 3.000
CAM C8 C7 C1 111.000 3.000
CAM C9 C7 C1 111.000 3.000
CAM C7 C8 H83 109.470 3.000
CAM C7 C8 H82 109.470 3.000
CAM C7 C8 H81 109.470 3.000
CAM H83 C8 H82 109.470 3.000
CAM H83 C8 H81 109.470 3.000
CAM H82 C8 H81 109.470 3.000
CAM C7 C9 H93 109.470 3.000
CAM C7 C9 H92 109.470 3.000
CAM C7 C9 H91 109.470 3.000
CAM H93 C9 H92 109.470 3.000
CAM H93 C9 H91 109.470 3.000
CAM H92 C9 H91 109.470 3.000
CAM C7 C1 C10 111.000 3.000
CAM C7 C1 C2 111.000 3.000
CAM C7 C1 C6 111.000 3.000
CAM C2 C1 C6 109.470 3.000
CAM C10 C1 C2 109.470 3.000
CAM C10 C1 C6 111.000 3.000
CAM C1 C10 H103 109.470 3.000
CAM C1 C10 H102 109.470 3.000
CAM C1 C10 H101 109.470 3.000
CAM H103 C10 H102 109.470 3.000
CAM H103 C10 H101 109.470 3.000
CAM H102 C10 H101 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
CAM var_1 O C2 C3 C4 180.000 20.000 3
CAM var_2 C2 C3 C4 C7 30.000 20.000 3
CAM var_3 C3 C4 C5 C6 60.000 20.000 3
CAM var_4 C4 C5 C6 C1 0.000 20.000 3
CAM var_5 C3 C4 C7 C1 -52.797 20.000 1
CAM var_6 C4 C7 C8 H81 67.479 20.000 1
CAM var_7 C4 C7 C9 H91 -67.386 20.000 1
CAM var_8 C4 C7 C1 C10 -179.716 20.000 1
CAM var_9 C7 C1 C2 O 150.000 20.000 1
CAM var_10 C7 C1 C6 C5 30.000 20.000 1
CAM var_11 C7 C1 C10 H101 177.803 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
CAM chir_01 C1 C2 C6 C7 positiv
CAM chir_02 C4 C3 C5 C7 negativ
CAM chir_03 C7 C1 C4 C8 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
CAM plan-1 C2 0.020
CAM plan-1 C1 0.000
CAM plan-1 O 0.000
CAM plan-1 C3 0.000
# ------------------------------------------------------
|
