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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
CDV CDV '3-METHYL-2-UREIDO-BUTYRIC ACID ' non-polymer 22 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CDV
#
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
CDV OXT O OC -0.500 0.000 0.000 0.000
CDV C C C 0.000 -1.067 0.598 -0.260
CDV O O OC -0.500 -1.289 1.726 0.235
CDV CA C CH1 0.000 -2.085 -0.039 -1.170
CDV HA H H 0.000 -3.092 0.297 -0.885
CDV CB C CH1 0.000 -1.801 0.370 -2.617
CDV HB H H 0.000 -2.544 -0.095 -3.280
CDV CG2 C CH3 0.000 -0.401 -0.097 -3.014
CDV HG23 H H 0.000 -0.342 -1.151 -2.926
CDV HG22 H H 0.000 -0.205 0.185 -4.016
CDV HG21 H H 0.000 0.316 0.350 -2.375
CDV CG1 C CH3 0.000 -1.887 1.892 -2.743
CDV HG13 H H 0.000 -2.858 2.216 -2.468
CDV HG12 H H 0.000 -1.173 2.342 -2.103
CDV HG11 H H 0.000 -1.691 2.177 -3.744
CDV N N NH1 0.000 -2.004 -1.495 -1.049
CDV HN1 H H 0.000 -1.386 -2.018 -1.653
CDV CT C C 0.000 -2.753 -2.139 -0.132
CDV OT O O 0.000 -3.497 -1.510 0.595
CDV NT N NH2 0.000 -2.677 -3.480 -0.021
CDV HT2 H H 0.000 -2.059 -4.008 -0.624
CDV HT1 H H 0.000 -3.238 -3.968 0.667
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
CDV OXT n/a C START
CDV C OXT CA .
CDV O C . .
CDV CA C N .
CDV HA CA . .
CDV CB CA CG1 .
CDV HB CB . .
CDV CG2 CB HG21 .
CDV HG23 CG2 . .
CDV HG22 CG2 . .
CDV HG21 CG2 . .
CDV CG1 CB HG11 .
CDV HG13 CG1 . .
CDV HG12 CG1 . .
CDV HG11 CG1 . .
CDV N CA CT .
CDV HN1 N . .
CDV CT N NT .
CDV OT CT . .
CDV NT CT HT1 .
CDV HT2 NT . .
CDV HT1 NT . 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
CDV NT CT single 1.332 0.020
CDV HT1 NT single 1.010 0.020
CDV HT2 NT single 1.010 0.020
CDV OT CT double 1.220 0.020
CDV CT N single 1.330 0.020
CDV N CA single 1.450 0.020
CDV HN1 N single 1.010 0.020
CDV CB CA single 1.524 0.020
CDV CA C single 1.500 0.020
CDV HA CA single 1.099 0.020
CDV CG1 CB single 1.524 0.020
CDV CG2 CB single 1.524 0.020
CDV HB CB single 1.099 0.020
CDV HG11 CG1 single 1.059 0.020
CDV HG12 CG1 single 1.059 0.020
CDV HG13 CG1 single 1.059 0.020
CDV HG21 CG2 single 1.059 0.020
CDV HG22 CG2 single 1.059 0.020
CDV HG23 CG2 single 1.059 0.020
CDV O C deloc 1.250 0.020
CDV 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
CDV OXT C O 123.000 3.000
CDV OXT C CA 118.500 3.000
CDV O C CA 118.500 3.000
CDV C CA HA 108.810 3.000
CDV C CA CB 109.470 3.000
CDV C CA N 111.600 3.000
CDV HA CA CB 108.340 3.000
CDV HA CA N 108.550 3.000
CDV CB CA N 110.000 3.000
CDV CA CB HB 108.340 3.000
CDV CA CB CG2 111.000 3.000
CDV CA CB CG1 111.000 3.000
CDV HB CB CG2 108.340 3.000
CDV HB CB CG1 108.340 3.000
CDV CG2 CB CG1 111.000 3.000
CDV CB CG2 HG23 109.470 3.000
CDV CB CG2 HG22 109.470 3.000
CDV CB CG2 HG21 109.470 3.000
CDV HG23 CG2 HG22 109.470 3.000
CDV HG23 CG2 HG21 109.470 3.000
CDV HG22 CG2 HG21 109.470 3.000
CDV CB CG1 HG13 109.470 3.000
CDV CB CG1 HG12 109.470 3.000
CDV CB CG1 HG11 109.470 3.000
CDV HG13 CG1 HG12 109.470 3.000
CDV HG13 CG1 HG11 109.470 3.000
CDV HG12 CG1 HG11 109.470 3.000
CDV CA N HN1 118.500 3.000
CDV CA N CT 121.500 3.000
CDV HN1 N CT 120.000 3.000
CDV N CT OT 123.000 3.000
CDV N CT NT 120.000 3.000
CDV OT CT NT 123.000 3.000
CDV CT NT HT2 120.000 3.000
CDV CT NT HT1 120.000 3.000
CDV HT2 NT HT1 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
CDV var_1 OXT C CA N 30.039 20.000 3
CDV var_2 C CA CB CG1 -60.048 20.000 3
CDV var_3 CA CB CG2 HG21 -60.036 20.000 3
CDV var_4 CA CB CG1 HG11 -179.991 20.000 3
CDV var_5 C CA N CT 89.956 20.000 3
CDV CONST_1 CA N CT NT 180.000 0.000 0
CDV CONST_2 N CT NT HT1 180.000 0.000 0
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
CDV chir_01 CA N CB C positiv
CDV chir_02 CB CA CG1 CG2 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
CDV plan-1 NT 0.020
CDV plan-1 CT 0.020
CDV plan-1 HT1 0.020
CDV plan-1 HT2 0.020
CDV plan-2 CT 0.020
CDV plan-2 NT 0.020
CDV plan-2 OT 0.020
CDV plan-2 N 0.020
CDV plan-2 HT2 0.020
CDV plan-2 HT1 0.020
CDV plan-2 HN1 0.020
CDV plan-3 N 0.020
CDV plan-3 CT 0.020
CDV plan-3 CA 0.020
CDV plan-3 HN1 0.020
CDV plan-4 C 0.020
CDV plan-4 CA 0.020
CDV plan-4 O 0.020
CDV plan-4 OXT 0.020
# ------------------------------------------------------
|
