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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
CDT CDT '4-METHYLSULFANYL-2-UREIDO-BUTYRIC AC' non-polymer 23 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CDT
#
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
CDT OXT O OC -0.500 0.000 0.000 0.000
CDT C C C 0.000 -0.973 0.781 -0.096
CDT O O OC -0.500 -0.900 1.783 -0.841
CDT CA C CH1 0.000 -2.233 0.513 0.685
CDT HA H H 0.000 -2.726 1.466 0.922
CDT N N NH1 0.000 -1.898 -0.184 1.928
CDT HN1 H H 0.000 -1.871 -1.194 1.949
CDT CT C C 0.000 -1.624 0.520 3.043
CDT OT O O 0.000 -1.655 1.735 3.018
CDT NT N NH2 0.000 -1.316 -0.122 4.188
CDT HT2 H H 0.000 -1.288 -1.134 4.215
CDT HT1 H H 0.000 -1.109 0.404 5.029
CDT CB C CH2 0.000 -3.176 -0.354 -0.148
CDT HB1 H H 0.000 -2.685 -1.301 -0.385
CDT HB2 H H 0.000 -3.425 0.167 -1.075
CDT CG C CH2 0.000 -4.455 -0.626 0.644
CDT HG1 H H 0.000 -4.944 0.321 0.880
CDT HG2 H H 0.000 -4.204 -1.146 1.571
CDT SD S S2 0.000 -5.574 -1.656 -0.345
CDT CE C CH3 0.000 -6.964 -1.812 0.810
CDT HE3 H H 0.000 -6.639 -2.275 1.709
CDT HE2 H H 0.000 -7.356 -0.852 1.038
CDT HE1 H H 0.000 -7.732 -2.404 0.376
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
CDT OXT n/a C START
CDT C OXT CA .
CDT O C . .
CDT CA C CB .
CDT HA CA . .
CDT N CA CT .
CDT HN1 N . .
CDT CT N NT .
CDT OT CT . .
CDT NT CT HT1 .
CDT HT2 NT . .
CDT HT1 NT . .
CDT CB CA CG .
CDT HB1 CB . .
CDT HB2 CB . .
CDT CG CB SD .
CDT HG1 CG . .
CDT HG2 CG . .
CDT SD CG CE .
CDT CE SD HE1 .
CDT HE3 CE . .
CDT HE2 CE . .
CDT HE1 CE . 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
CDT NT CT single 1.332 0.020
CDT HT1 NT single 1.010 0.020
CDT HT2 NT single 1.010 0.020
CDT OT CT double 1.220 0.020
CDT CT N single 1.330 0.020
CDT N CA single 1.450 0.020
CDT HN1 N single 1.010 0.020
CDT CB CA single 1.524 0.020
CDT CA C single 1.500 0.020
CDT HA CA single 1.099 0.020
CDT CG CB single 1.524 0.020
CDT HB1 CB single 1.092 0.020
CDT HB2 CB single 1.092 0.020
CDT SD CG single 1.762 0.020
CDT HG1 CG single 1.092 0.020
CDT HG2 CG single 1.092 0.020
CDT CE SD single 1.762 0.020
CDT HE1 CE single 1.059 0.020
CDT HE2 CE single 1.059 0.020
CDT HE3 CE single 1.059 0.020
CDT O C deloc 1.250 0.020
CDT 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
CDT OXT C O 123.000 3.000
CDT OXT C CA 118.500 3.000
CDT O C CA 118.500 3.000
CDT C CA HA 108.810 3.000
CDT C CA N 111.600 3.000
CDT C CA CB 109.470 3.000
CDT HA CA N 108.550 3.000
CDT HA CA CB 108.340 3.000
CDT N CA CB 110.000 3.000
CDT CA N HN1 118.500 3.000
CDT CA N CT 121.500 3.000
CDT HN1 N CT 120.000 3.000
CDT N CT OT 123.000 3.000
CDT N CT NT 120.000 3.000
CDT OT CT NT 123.000 3.000
CDT CT NT HT2 120.000 3.000
CDT CT NT HT1 120.000 3.000
CDT HT2 NT HT1 120.000 3.000
CDT CA CB HB1 109.470 3.000
CDT CA CB HB2 109.470 3.000
CDT CA CB CG 111.000 3.000
CDT HB1 CB HB2 107.900 3.000
CDT HB1 CB CG 109.470 3.000
CDT HB2 CB CG 109.470 3.000
CDT CB CG HG1 109.470 3.000
CDT CB CG HG2 109.470 3.000
CDT CB CG SD 109.500 3.000
CDT HG1 CG HG2 107.900 3.000
CDT HG1 CG SD 109.500 3.000
CDT HG2 CG SD 109.500 3.000
CDT CG SD CE 100.046 3.000
CDT SD CE HE3 109.500 3.000
CDT SD CE HE2 109.500 3.000
CDT SD CE HE1 109.500 3.000
CDT HE3 CE HE2 109.470 3.000
CDT HE3 CE HE1 109.470 3.000
CDT HE2 CE HE1 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
CDT var_1 OXT C CA CB -90.046 20.000 3
CDT var_2 C CA N CT 90.004 20.000 3
CDT CONST_1 CA N CT NT 180.000 0.000 0
CDT CONST_2 N CT NT HT1 180.000 0.000 0
CDT var_3 C CA CB CG 179.990 20.000 3
CDT var_4 CA CB CG SD -179.978 20.000 3
CDT var_5 CB CG SD CE -179.965 20.000 1
CDT var_6 CG SD CE HE1 -179.993 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
CDT chir_01 CA N CB 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
CDT plan-1 NT 0.020
CDT plan-1 CT 0.020
CDT plan-1 HT1 0.020
CDT plan-1 HT2 0.020
CDT plan-2 CT 0.020
CDT plan-2 NT 0.020
CDT plan-2 OT 0.020
CDT plan-2 N 0.020
CDT plan-2 HT2 0.020
CDT plan-2 HT1 0.020
CDT plan-2 HN1 0.020
CDT plan-3 N 0.020
CDT plan-3 CT 0.020
CDT plan-3 CA 0.020
CDT plan-3 HN1 0.020
CDT plan-4 C 0.020
CDT plan-4 CA 0.020
CDT plan-4 O 0.020
CDT plan-4 OXT 0.020
# ------------------------------------------------------
|
