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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
CPC CPC '2-METHYL-1-METHYLAMINO-CYCLOPROPANE ' M-peptide 19 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CPC
#
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
CPC OXT O OC -0.500 0.000 0.000 0.000
CPC C C C 0.000 -0.274 -0.822 -0.902
CPC O O OC -0.500 0.398 -1.848 -1.147
CPC CA C CT 0.000 -1.491 -0.414 -1.627
CPC N N NH1 0.000 -1.170 0.544 -2.676
CPC H H H 0.000 -1.546 1.480 -2.732
CPC CN C CH3 0.000 -0.234 -0.027 -3.634
CPC HCN3 H H 0.000 0.733 -0.069 -3.203
CPC HCN2 H H 0.000 -0.546 -1.005 -3.894
CPC HCN1 H H 0.000 -0.205 0.576 -4.505
CPC CG1 C CH2 0.000 -2.772 -0.278 -0.850
CPC HG13 H H 0.000 -3.623 0.340 -1.144
CPC HG12 H H 0.000 -2.948 -0.685 0.148
CPC CB C CH1 0.000 -2.607 -1.403 -1.829
CPC HB H H 0.000 -3.167 -1.293 -2.768
CPC CG2 C CH3 0.000 -2.497 -2.792 -1.316
CPC HG23 H H 0.000 -3.183 -3.405 -1.835
CPC HG22 H H 0.000 -1.512 -3.140 -1.474
CPC HG21 H H 0.000 -2.719 -2.796 -0.284
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
CPC OXT n/a C START
CPC C OXT CA .
CPC O C . .
CPC CA C CG1 .
CPC N CA CN .
CPC H N . .
CPC CN N HCN1 .
CPC HCN3 CN . .
CPC HCN2 CN . .
CPC HCN1 CN . .
CPC CG1 CA CB .
CPC HG13 CG1 . .
CPC HG12 CG1 . .
CPC CB CG1 CG2 .
CPC HB CB . .
CPC CG2 CB HG21 .
CPC HG23 CG2 . .
CPC HG22 CG2 . .
CPC HG21 CG2 . END
CPC CA CB . 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
CPC CN N single 1.450 0.020
CPC N CA single 1.450 0.020
CPC H N single 1.010 0.020
CPC HCN1 CN single 1.059 0.020
CPC HCN2 CN single 1.059 0.020
CPC HCN3 CN single 1.059 0.020
CPC CA CB single 1.524 0.020
CPC CG1 CA single 1.524 0.020
CPC CA C single 1.507 0.020
CPC CB CG1 single 1.524 0.020
CPC CG2 CB single 1.524 0.020
CPC HB CB single 1.099 0.020
CPC HG13 CG1 single 1.092 0.020
CPC HG12 CG1 single 1.092 0.020
CPC HG21 CG2 single 1.059 0.020
CPC HG22 CG2 single 1.059 0.020
CPC HG23 CG2 single 1.059 0.020
CPC O C deloc 1.250 0.020
CPC 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
CPC OXT C O 123.000 3.000
CPC OXT C CA 118.500 3.000
CPC O C CA 118.500 3.000
CPC C CA N 111.600 3.000
CPC C CA CG1 109.470 3.000
CPC C CA CB 109.470 3.000
CPC N CA CG1 110.000 3.000
CPC N CA CB 110.000 3.000
CPC CG1 CA CB 60.000 3.000
CPC CA N H 118.500 3.000
CPC CA N CN 120.000 3.000
CPC H N CN 118.500 3.000
CPC N CN HCN3 109.470 3.000
CPC N CN HCN2 109.470 3.000
CPC N CN HCN1 109.470 3.000
CPC HCN3 CN HCN2 109.470 3.000
CPC HCN3 CN HCN1 109.470 3.000
CPC HCN2 CN HCN1 109.470 3.000
CPC CA CG1 HG13 109.470 3.000
CPC CA CG1 HG12 109.470 3.000
CPC CA CG1 CB 60.000 3.000
CPC HG13 CG1 HG12 107.900 3.000
CPC HG13 CG1 CB 109.470 3.000
CPC HG12 CG1 CB 109.470 3.000
CPC CG1 CB HB 108.340 3.000
CPC CG1 CB CG2 111.000 3.000
CPC CG1 CB CA 60.000 3.000
CPC HB CB CG2 108.340 3.000
CPC HB CB CA 108.340 3.000
CPC CG2 CB CA 111.000 3.000
CPC CB CG2 HG23 109.470 3.000
CPC CB CG2 HG22 109.470 3.000
CPC CB CG2 HG21 109.470 3.000
CPC HG23 CG2 HG22 109.470 3.000
CPC HG23 CG2 HG21 109.470 3.000
CPC HG22 CG2 HG21 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
CPC var_1 OXT C CA CG1 -59.947 20.000 1
CPC var_2 C CA CB CG1 107.394 20.000 1
CPC var_3 C CA N CN 59.567 20.000 1
CPC var_4 CA N CN HCN1 165.648 20.000 1
CPC var_5 C CA CG1 CB -109.787 20.000 1
CPC var_6 CA CG1 CB CG2 111.029 20.000 3
CPC var_7 CG1 CB CG2 HG21 9.536 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
CPC chir_01 CA N CB CG1 positiv
CPC chir_02 CB CA CG1 CG2 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
CPC plan-1 N 0.020
CPC plan-1 CN 0.020
CPC plan-1 CA 0.020
CPC plan-1 H 0.020
CPC plan-2 C 0.020
CPC plan-2 CA 0.020
CPC plan-2 O 0.020
CPC plan-2 OXT 0.020
# ------------------------------------------------------
|
