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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
CCM CCM '1-METHYL-1-CARBOXY-CYCLOPENTANE ' non-polymer 20 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CCM
#
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
CCM OXT O OC -0.500 0.000 0.000 0.000
CCM C C C 0.000 -1.230 0.162 0.164
CCM O O OC -0.500 -1.722 0.089 1.312
CCM CA C CT 0.000 -2.117 0.444 -1.020
CCM CH2 C CH3 0.000 -1.663 1.724 -1.722
CCM HH23 H H 0.000 -0.656 1.618 -2.034
CCM HH22 H H 0.000 -2.276 1.902 -2.567
CCM HH21 H H 0.000 -1.739 2.541 -1.052
CCM CB2 C CH2 0.000 -2.078 -0.738 -2.004
CCM HB21 H H 0.000 -1.420 -1.529 -1.636
CCM HB22 H H 0.000 -1.738 -0.413 -2.989
CCM CG2 C CH2 0.000 -3.521 -1.274 -2.106
CCM HG21 H H 0.000 -3.699 -2.105 -1.421
CCM HG22 H H 0.000 -3.772 -1.583 -3.124
CCM CG1 C CH2 0.000 -4.403 -0.069 -1.699
CCM HG11 H H 0.000 -5.380 -0.372 -1.317
CCM HG12 H H 0.000 -4.537 0.648 -2.511
CCM CB1 C CH2 0.000 -3.582 0.585 -0.560
CCM HB12 H H 0.000 -3.717 0.067 0.392
CCM HB11 H H 0.000 -3.825 1.642 -0.435
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
CCM OXT n/a C START
CCM C OXT CA .
CCM O C . .
CCM CA C CB2 .
CCM CH2 CA HH21 .
CCM HH23 CH2 . .
CCM HH22 CH2 . .
CCM HH21 CH2 . .
CCM CB2 CA CG2 .
CCM HB21 CB2 . .
CCM HB22 CB2 . .
CCM CG2 CB2 CG1 .
CCM HG21 CG2 . .
CCM HG22 CG2 . .
CCM CG1 CG2 CB1 .
CCM HG11 CG1 . .
CCM HG12 CG1 . .
CCM CB1 CG1 HB11 .
CCM HB12 CB1 . .
CCM HB11 CB1 . END
CCM CA CB1 . 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
CCM CH2 CA single 1.524 0.020
CCM HH21 CH2 single 1.059 0.020
CCM HH22 CH2 single 1.059 0.020
CCM HH23 CH2 single 1.059 0.020
CCM CA CB1 single 1.524 0.020
CCM CB2 CA single 1.524 0.020
CCM CA C single 1.507 0.020
CCM CB1 CG1 single 1.524 0.020
CCM HB11 CB1 single 1.092 0.020
CCM HB12 CB1 single 1.092 0.020
CCM CG2 CB2 single 1.524 0.020
CCM HB21 CB2 single 1.092 0.020
CCM HB22 CB2 single 1.092 0.020
CCM CG1 CG2 single 1.524 0.020
CCM HG11 CG1 single 1.092 0.020
CCM HG12 CG1 single 1.092 0.020
CCM HG21 CG2 single 1.092 0.020
CCM HG22 CG2 single 1.092 0.020
CCM O C deloc 1.250 0.020
CCM C OXT deloc 1.250 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
CCM OXT C O 123.000 3.000
CCM OXT C CA 118.500 3.000
CCM O C CA 118.500 3.000
CCM C CA CH2 109.470 3.000
CCM C CA CB2 109.470 3.000
CCM C CA CB1 109.470 3.000
CCM CH2 CA CB2 111.000 3.000
CCM CH2 CA CB1 111.000 3.000
CCM CB2 CA CB1 111.000 3.000
CCM CA CH2 HH23 109.470 3.000
CCM CA CH2 HH22 109.470 3.000
CCM CA CH2 HH21 109.470 3.000
CCM HH23 CH2 HH22 109.470 3.000
CCM HH23 CH2 HH21 109.470 3.000
CCM HH22 CH2 HH21 109.470 3.000
CCM CA CB2 HB21 109.470 3.000
CCM CA CB2 HB22 109.470 3.000
CCM CA CB2 CG2 111.000 3.000
CCM HB21 CB2 HB22 107.900 3.000
CCM HB21 CB2 CG2 109.470 3.000
CCM HB22 CB2 CG2 109.470 3.000
CCM CB2 CG2 HG21 109.470 3.000
CCM CB2 CG2 HG22 109.470 3.000
CCM CB2 CG2 CG1 111.000 3.000
CCM HG21 CG2 HG22 107.900 3.000
CCM HG21 CG2 CG1 109.470 3.000
CCM HG22 CG2 CG1 109.470 3.000
CCM CG2 CG1 HG11 109.470 3.000
CCM CG2 CG1 HG12 109.470 3.000
CCM CG2 CG1 CB1 111.000 3.000
CCM HG11 CG1 HG12 107.900 3.000
CCM HG11 CG1 CB1 109.470 3.000
CCM HG12 CG1 CB1 109.470 3.000
CCM CG1 CB1 HB12 109.470 3.000
CCM CG1 CB1 HB11 109.470 3.000
CCM CG1 CB1 CA 111.000 3.000
CCM HB12 CB1 HB11 107.900 3.000
CCM HB12 CB1 CA 109.470 3.000
CCM HB11 CB1 CA 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
CCM var_1 OXT C CA CB2 62.077 20.000 1
CCM var_2 C CA CB1 CG1 -150.000 20.000 1
CCM var_3 C CA CH2 HH21 -61.376 20.000 1
CCM var_4 C CA CB2 CG2 120.000 20.000 1
CCM var_5 CA CB2 CG2 CG1 30.000 20.000 3
CCM var_6 CB2 CG2 CG1 CB1 -30.000 20.000 3
CCM var_7 CG2 CG1 CB1 CA 30.000 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
CCM chir_01 CA CH2 CB1 CB2 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
CCM plan-1 C 0.020
CCM plan-1 CA 0.000
CCM plan-1 O 0.000
CCM plan-1 OXT 0.000
# ------------------------------------------------------
|
