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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
CAN CAN 'CANALINE ' non-polymer 18 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CAN
#
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
CAN OXT O OC -0.500 0.000 0.000 0.000
CAN C C C 0.000 -0.693 0.371 0.973
CAN O O OC -0.500 -0.348 1.371 1.641
CAN CA C CH1 0.000 -1.946 -0.383 1.338
CAN HA H H 0.000 -1.830 -1.441 1.062
CAN N N NH2 0.000 -2.175 -0.278 2.784
CAN HN2 H H 0.000 -1.486 0.165 3.381
CAN HN1 H H 0.000 -3.024 -0.648 3.196
CAN CB C CH2 0.000 -3.137 0.212 0.588
CAN HB1 H H 0.000 -2.965 0.134 -0.487
CAN HB2 H H 0.000 -3.251 1.262 0.863
CAN CG C CH2 0.000 -4.408 -0.554 0.959
CAN HG1 H H 0.000 -4.577 -0.476 2.035
CAN HG2 H H 0.000 -4.291 -1.605 0.685
CAN OG O O2 0.000 -5.522 0.002 0.258
CAN NZ N NH2 0.000 -6.700 -0.770 0.654
CAN HNZ2 H H 0.000 -6.647 -1.557 1.324
CAN HNZ1 H H 0.000 -7.645 -0.567 0.283
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
CAN OXT n/a C START
CAN C OXT CA .
CAN O C . .
CAN CA C CB .
CAN HA CA . .
CAN N CA HN1 .
CAN HN2 N . .
CAN HN1 N . .
CAN CB CA CG .
CAN HB1 CB . .
CAN HB2 CB . .
CAN CG CB OG .
CAN HG1 CG . .
CAN HG2 CG . .
CAN OG CG NZ .
CAN NZ OG HNZ1 .
CAN HNZ2 NZ . .
CAN HNZ1 NZ . 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
CAN N CA single 1.450 0.020
CAN HN1 N single 1.010 0.020
CAN HN2 N single 1.010 0.020
CAN CB CA single 1.524 0.020
CAN CA C single 1.500 0.020
CAN HA CA single 1.099 0.020
CAN CG CB single 1.524 0.020
CAN HB1 CB single 1.092 0.020
CAN HB2 CB single 1.092 0.020
CAN OG CG single 1.426 0.020
CAN HG1 CG single 1.092 0.020
CAN HG2 CG single 1.092 0.020
CAN NZ OG single 1.335 0.020
CAN HNZ1 NZ single 1.010 0.020
CAN HNZ2 NZ single 1.010 0.020
CAN O C deloc 1.250 0.020
CAN 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
CAN OXT C O 123.000 3.000
CAN OXT C CA 118.500 3.000
CAN O C CA 118.500 3.000
CAN C CA HA 108.810 3.000
CAN C CA N 109.470 3.000
CAN C CA CB 109.470 3.000
CAN HA CA N 109.470 3.000
CAN HA CA CB 108.340 3.000
CAN N CA CB 109.470 3.000
CAN CA N HN2 120.000 3.000
CAN CA N HN1 120.000 3.000
CAN HN2 N HN1 120.000 3.000
CAN CA CB HB1 109.470 3.000
CAN CA CB HB2 109.470 3.000
CAN CA CB CG 111.000 3.000
CAN HB1 CB HB2 107.900 3.000
CAN HB1 CB CG 109.470 3.000
CAN HB2 CB CG 109.470 3.000
CAN CB CG HG1 109.470 3.000
CAN CB CG HG2 109.470 3.000
CAN CB CG OG 109.470 3.000
CAN HG1 CG HG2 107.900 3.000
CAN HG1 CG OG 109.470 3.000
CAN HG2 CG OG 109.470 3.000
CAN CG OG NZ 120.000 3.000
CAN OG NZ HNZ2 120.000 3.000
CAN OG NZ HNZ1 120.000 3.000
CAN HNZ2 NZ HNZ1 120.000 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
CAN var_1 OXT C CA CB -89.880 20.000 3
CAN var_2 C CA N HN1 173.887 20.000 1
CAN var_3 C CA CB CG 179.998 20.000 3
CAN var_4 CA CB CG OG 179.993 20.000 3
CAN var_5 CB CG OG NZ -179.994 20.000 1
CAN var_6 CG OG NZ HNZ1 -179.929 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
CAN chir_01 CA N CB C 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
CAN plan-1 N 0.020
CAN plan-1 CA 0.020
CAN plan-1 HN1 0.020
CAN plan-1 HN2 0.020
CAN plan-2 NZ 0.020
CAN plan-2 OG 0.020
CAN plan-2 HNZ1 0.020
CAN plan-2 HNZ2 0.020
CAN plan-3 C 0.020
CAN plan-3 CA 0.020
CAN plan-3 O 0.020
CAN plan-3 OXT 0.020
# ------------------------------------------------------
|
