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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
CCD CCD '(4R)-4-HYDROXY-N,N,N-TRIMETHYLPENTAN' non-polymer 30 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CCD
#
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
CCD C8 C CH3 0.000 0.000 0.000 0.000
CCD H81 H H 0.000 -0.270 0.443 -0.923
CCD H82 H H 0.000 0.813 0.531 0.422
CCD H83 H H 0.000 0.282 -1.008 -0.161
CCD N1 N NT 1.000 -1.145 0.047 0.919
CCD C9 C CH3 0.000 -1.536 1.446 1.144
CCD H93 H H 0.000 -0.722 1.976 1.565
CCD H92 H H 0.000 -1.806 1.890 0.221
CCD H91 H H 0.000 -2.361 1.480 1.807
CCD C10 C CH3 0.000 -0.771 -0.568 2.200
CCD H103 H H 0.000 0.043 -0.038 2.622
CCD H102 H H 0.000 -1.596 -0.533 2.863
CCD H101 H H 0.000 -0.490 -1.576 2.039
CCD C2 C CH2 0.000 -2.273 -0.687 0.334
CCD H21 H H 0.000 -3.124 -0.652 1.018
CCD H22 H H 0.000 -1.983 -1.727 0.168
CCD C3 C CH2 0.000 -2.663 -0.046 -1.000
CCD H31 H H 0.000 -1.811 -0.080 -1.682
CCD H32 H H 0.000 -2.952 0.993 -0.833
CCD C4 C CH2 0.000 -3.838 -0.813 -1.611
CCD H41 H H 0.000 -4.689 -0.779 -0.927
CCD H42 H H 0.000 -3.548 -1.853 -1.776
CCD C5 C CH1 0.000 -4.227 -0.172 -2.944
CCD HXT H H 0.000 -3.346 -0.127 -3.599
CCD C6 C CH3 0.000 -5.319 -1.009 -3.613
CCD H63 H H 0.000 -4.958 -1.990 -3.786
CCD H62 H H 0.000 -6.169 -1.053 -2.983
CCD H61 H H 0.000 -5.589 -0.566 -4.537
CCD O7 O OH1 0.000 -4.717 1.151 -2.712
CCD HO7 H H 0.000 -5.492 1.110 -2.136
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
CCD C8 n/a N1 START
CCD H81 C8 . .
CCD H82 C8 . .
CCD H83 C8 . .
CCD N1 C8 C2 .
CCD C9 N1 H91 .
CCD H93 C9 . .
CCD H92 C9 . .
CCD H91 C9 . .
CCD C10 N1 H101 .
CCD H103 C10 . .
CCD H102 C10 . .
CCD H101 C10 . .
CCD C2 N1 C3 .
CCD H21 C2 . .
CCD H22 C2 . .
CCD C3 C2 C4 .
CCD H31 C3 . .
CCD H32 C3 . .
CCD C4 C3 C5 .
CCD H41 C4 . .
CCD H42 C4 . .
CCD C5 C4 O7 .
CCD HXT C5 . .
CCD C6 C5 H61 .
CCD H63 C6 . .
CCD H62 C6 . .
CCD H61 C6 . .
CCD O7 C5 HO7 .
CCD HO7 O7 . END
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
CCD O7 C5 single 1.432 0.020
CCD HO7 O7 single 0.967 0.020
CCD C6 C5 single 1.524 0.020
CCD C5 C4 single 1.524 0.020
CCD HXT C5 single 1.099 0.020
CCD H61 C6 single 1.059 0.020
CCD H62 C6 single 1.059 0.020
CCD H63 C6 single 1.059 0.020
CCD C4 C3 single 1.524 0.020
CCD H41 C4 single 1.092 0.020
CCD H42 C4 single 1.092 0.020
CCD C3 C2 single 1.524 0.020
CCD H31 C3 single 1.092 0.020
CCD H32 C3 single 1.092 0.020
CCD C2 N1 single 1.469 0.020
CCD H21 C2 single 1.092 0.020
CCD H22 C2 single 1.092 0.020
CCD C9 N1 single 1.469 0.020
CCD C10 N1 single 1.469 0.020
CCD N1 C8 single 1.469 0.020
CCD H91 C9 single 1.059 0.020
CCD H92 C9 single 1.059 0.020
CCD H93 C9 single 1.059 0.020
CCD H101 C10 single 1.059 0.020
CCD H102 C10 single 1.059 0.020
CCD H103 C10 single 1.059 0.020
CCD H81 C8 single 1.059 0.020
CCD H82 C8 single 1.059 0.020
CCD H83 C8 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
CCD H81 C8 H82 109.470 3.000
CCD H81 C8 H83 109.470 3.000
CCD H82 C8 H83 109.470 3.000
CCD H81 C8 N1 109.470 3.000
CCD H82 C8 N1 109.470 3.000
CCD H83 C8 N1 109.470 3.000
CCD C8 N1 C9 109.470 3.000
CCD C8 N1 C10 109.470 3.000
CCD C8 N1 C2 109.470 3.000
CCD C9 N1 C10 109.470 3.000
CCD C9 N1 C2 109.470 3.000
CCD C10 N1 C2 109.470 3.000
CCD N1 C9 H93 109.470 3.000
CCD N1 C9 H92 109.470 3.000
CCD N1 C9 H91 109.470 3.000
CCD H93 C9 H92 109.470 3.000
CCD H93 C9 H91 109.470 3.000
CCD H92 C9 H91 109.470 3.000
CCD N1 C10 H103 109.470 3.000
CCD N1 C10 H102 109.470 3.000
CCD N1 C10 H101 109.470 3.000
CCD H103 C10 H102 109.470 3.000
CCD H103 C10 H101 109.470 3.000
CCD H102 C10 H101 109.470 3.000
CCD N1 C2 H21 109.470 3.000
CCD N1 C2 H22 109.470 3.000
CCD N1 C2 C3 109.470 3.000
CCD H21 C2 H22 107.900 3.000
CCD H21 C2 C3 109.470 3.000
CCD H22 C2 C3 109.470 3.000
CCD C2 C3 H31 109.470 3.000
CCD C2 C3 H32 109.470 3.000
CCD C2 C3 C4 111.000 3.000
CCD H31 C3 H32 107.900 3.000
CCD H31 C3 C4 109.470 3.000
CCD H32 C3 C4 109.470 3.000
CCD C3 C4 H41 109.470 3.000
CCD C3 C4 H42 109.470 3.000
CCD C3 C4 C5 111.000 3.000
CCD H41 C4 H42 107.900 3.000
CCD H41 C4 C5 109.470 3.000
CCD H42 C4 C5 109.470 3.000
CCD C4 C5 HXT 108.340 3.000
CCD C4 C5 C6 111.000 3.000
CCD C4 C5 O7 109.470 3.000
CCD HXT C5 C6 108.340 3.000
CCD HXT C5 O7 109.470 3.000
CCD C6 C5 O7 109.470 3.000
CCD C5 C6 H63 109.470 3.000
CCD C5 C6 H62 109.470 3.000
CCD C5 C6 H61 109.470 3.000
CCD H63 C6 H62 109.470 3.000
CCD H63 C6 H61 109.470 3.000
CCD H62 C6 H61 109.470 3.000
CCD C5 O7 HO7 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
CCD var_1 H83 C8 N1 C2 -60.046 20.000 1
CCD var_2 C8 N1 C9 H91 -179.963 20.000 1
CCD var_3 C8 N1 C10 H101 -60.051 20.000 1
CCD var_4 C8 N1 C2 C3 -59.975 20.000 1
CCD var_5 N1 C2 C3 C4 179.950 20.000 3
CCD var_6 C2 C3 C4 C5 -179.998 20.000 3
CCD var_7 C3 C4 C5 O7 -64.982 20.000 3
CCD var_8 C4 C5 C6 H61 -179.970 20.000 3
CCD var_9 C4 C5 O7 HO7 -59.988 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
CCD chir_01 C5 O7 C6 C4 positiv
CCD chir_02 N1 C2 C9 C10 negativ
# ------------------------------------------------------
|
