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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
XCP XCP '(1S,2S)-2-aminocyclopentanecarboxyli' non-polymer 19 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_XCP
#
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
XCP OXT O OC -0.500 0.000 0.000 0.000
XCP C C C 0.000 -1.092 -0.542 -0.282
XCP O O OC -0.500 -1.124 -1.508 -1.077
XCP CA C CH1 0.000 -2.368 -0.033 0.337
XCP HA H H 0.000 -2.329 -0.129 1.431
XCP CB C CH1 0.000 -3.585 -0.793 -0.230
XCP HB H H 0.000 -3.336 -1.223 -1.210
XCP N N NH2 0.000 -3.990 -1.857 0.698
XCP HNA H H 0.000 -3.472 -2.013 1.555
XCP HN H H 0.000 -4.790 -2.442 0.488
XCP CE C CH2 0.000 -2.618 1.441 -0.069
XCP HE H H 0.000 -2.346 1.643 -1.108
XCP HEA H H 0.000 -2.106 2.151 0.584
XCP CD C CH2 0.000 -4.149 1.589 0.104
XCP HD H H 0.000 -4.554 2.395 -0.510
XCP HDA H H 0.000 -4.429 1.751 1.147
XCP CG C CH2 0.000 -4.717 0.238 -0.379
XCP HGA H H 0.000 -5.022 0.296 -1.425
XCP HG H H 0.000 -5.570 -0.066 0.232
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
XCP OXT n/a C START
XCP C OXT CA .
XCP O C . .
XCP CA C CE .
XCP HA CA . .
XCP CB CA N .
XCP HB CB . .
XCP N CB HN .
XCP HNA N . .
XCP HN N . .
XCP CE CA CD .
XCP HE CE . .
XCP HEA CE . .
XCP CD CE CG .
XCP HD CD . .
XCP HDA CD . .
XCP CG CD HG .
XCP HGA CG . .
XCP HG CG . END
XCP CB CG . 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
XCP HN N single 1.010 0.020
XCP HNA N single 1.010 0.020
XCP N CB single 1.450 0.020
XCP CB CG single 1.524 0.020
XCP HGA CG single 1.092 0.020
XCP CG CD single 1.524 0.020
XCP HD CD single 1.092 0.020
XCP CD CE single 1.524 0.020
XCP CE CA single 1.524 0.020
XCP HE CE single 1.092 0.020
XCP CB CA single 1.524 0.020
XCP HA CA single 1.099 0.020
XCP CA C single 1.500 0.020
XCP C OXT deloc 1.250 0.020
XCP O C deloc 1.250 0.020
XCP HB CB single 1.099 0.020
XCP HG CG single 1.092 0.020
XCP HDA CD single 1.092 0.020
XCP HEA CE single 1.092 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
XCP OXT C O 123.000 3.000
XCP OXT C CA 118.500 3.000
XCP O C CA 118.500 3.000
XCP C CA HA 108.810 3.000
XCP C CA CB 109.470 3.000
XCP C CA CE 109.470 3.000
XCP HA CA CB 108.340 3.000
XCP HA CA CE 108.340 3.000
XCP CB CA CE 111.000 3.000
XCP CA CB HB 108.340 3.000
XCP CA CB N 109.470 3.000
XCP CA CB CG 111.000 3.000
XCP HB CB N 109.470 3.000
XCP HB CB CG 108.340 3.000
XCP N CB CG 109.470 3.000
XCP CB N HNA 120.000 3.000
XCP CB N HN 120.000 3.000
XCP HNA N HN 120.000 3.000
XCP CA CE HE 109.470 3.000
XCP CA CE HEA 109.470 3.000
XCP CA CE CD 111.000 3.000
XCP HE CE HEA 107.900 3.000
XCP HE CE CD 109.470 3.000
XCP HEA CE CD 109.470 3.000
XCP CE CD HD 109.470 3.000
XCP CE CD HDA 109.470 3.000
XCP CE CD CG 111.000 3.000
XCP HD CD HDA 107.900 3.000
XCP HD CD CG 109.470 3.000
XCP HDA CD CG 109.470 3.000
XCP CD CG HGA 109.470 3.000
XCP CD CG HG 109.470 3.000
XCP CD CG CB 111.000 3.000
XCP HGA CG HG 107.900 3.000
XCP HGA CG CB 109.470 3.000
XCP HG CG CB 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
XCP var_1 OXT C CA CE 61.473 20.000 3
XCP var_2 C CA CB N 90.000 20.000 3
XCP var_3 CA CB CG CD 0.000 20.000 3
XCP var_4 CA CB N HN 178.631 20.000 1
XCP var_5 C CA CE CD 150.000 20.000 3
XCP var_6 CA CE CD CG -30.000 20.000 3
XCP var_7 CE CD CG CB 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
XCP chir_01 CB N CG CA negativ
XCP chir_02 CA CB CE C 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
XCP plan-1 N 0.020
XCP plan-1 CB 0.020
XCP plan-1 HN 0.020
XCP plan-1 HNA 0.020
XCP plan-2 C 0.020
XCP plan-2 CA 0.020
XCP plan-2 O 0.020
XCP plan-2 OXT 0.020
# ------------------------------------------------------
|
