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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
C2N C2N 'B-CHLORO-D-ALANINE ' non-polymer 13 7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_C2N
#
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
C2N O O OC -0.500 0.000 0.000 0.000
C2N C C C 0.000 -1.142 0.425 0.283
C2N O1 O OC -0.500 -1.290 1.599 0.690
C2N CA C CH1 0.000 -2.339 -0.478 0.136
C2N HA H H 0.000 -2.932 -0.453 1.061
C2N N N NT3 1.000 -1.888 -1.853 -0.119
C2N HN3 H H 0.000 -2.711 -2.467 -0.220
C2N HN2 H H 0.000 -1.332 -1.872 -0.988
C2N HN1 H H 0.000 -1.309 -2.173 0.672
C2N CB C CH2 0.000 -3.199 0.002 -1.034
C2N HB2 H H 0.000 -2.609 -0.022 -1.953
C2N HB1 H H 0.000 -3.533 1.025 -0.844
C2N CL CL CL 0.000 -4.632 -1.077 -1.210
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
C2N O n/a C START
C2N C O CA .
C2N O1 C . .
C2N CA C CB .
C2N HA CA . .
C2N N CA HN1 .
C2N HN3 N . .
C2N HN2 N . .
C2N HN1 N . .
C2N CB CA CL .
C2N HB2 CB . .
C2N HB1 CB . .
C2N CL CB . 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
C2N CL CB single 1.790 0.020
C2N CB CA single 1.524 0.020
C2N HB1 CB single 1.092 0.020
C2N HB2 CB single 1.092 0.020
C2N CA C single 1.500 0.020
C2N N CA single 1.488 0.020
C2N HA CA single 1.099 0.020
C2N O1 C deloc 1.250 0.020
C2N C O deloc 1.250 0.020
C2N HN1 N single 1.033 0.020
C2N HN2 N single 1.033 0.020
C2N HN3 N single 1.033 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
C2N O C O1 123.000 3.000
C2N O C CA 118.500 3.000
C2N O1 C CA 118.500 3.000
C2N C CA HA 108.810 3.000
C2N C CA N 111.600 3.000
C2N C CA CB 109.470 3.000
C2N HA CA N 108.550 3.000
C2N HA CA CB 108.340 3.000
C2N N CA CB 110.000 3.000
C2N CA N HN3 109.470 3.000
C2N CA N HN2 109.470 3.000
C2N CA N HN1 109.470 3.000
C2N HN3 N HN2 109.470 3.000
C2N HN3 N HN1 109.470 3.000
C2N HN2 N HN1 109.470 3.000
C2N CA CB HB2 109.470 3.000
C2N CA CB HB1 109.470 3.000
C2N CA CB CL 109.500 3.000
C2N HB2 CB HB1 107.900 3.000
C2N HB2 CB CL 109.500 3.000
C2N HB1 CB CL 109.500 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
C2N var_1 O C CA CB -110.061 20.000 3
C2N var_2 C CA N HN1 59.997 20.000 1
C2N var_3 C CA CB CL -179.936 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
C2N chir_01 CA CB C N 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
C2N plan-1 C 0.020
C2N plan-1 CA 0.000
C2N plan-1 O1 0.000
C2N plan-1 O 0.000
# ------------------------------------------------------
|
