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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
DCL DCL '2-AMINO-4-METHYL-PENTAN-1-OL ' non-polymer 23 8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DCL
#
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
DCL OXT O OH1 0.000 0.000 0.000 0.000
DCL HXT H H 0.000 0.570 -0.076 -0.777
DCL C C CH2 0.000 -1.368 -0.084 -0.404
DCL HC1 H H 0.000 -1.543 -1.044 -0.894
DCL HC2 H H 0.000 -1.590 0.726 -1.102
DCL CA C CH1 0.000 -2.272 0.036 0.823
DCL HA H H 0.000 -2.047 -0.780 1.524
DCL N N NH2 0.000 -2.034 1.326 1.483
DCL HN2 H H 0.000 -1.289 1.935 1.163
DCL HN1 H H 0.000 -2.613 1.617 2.262
DCL CB C CH2 0.000 -3.735 -0.053 0.390
DCL HB1 H H 0.000 -3.911 -1.013 -0.101
DCL HB2 H H 0.000 -3.958 0.757 -0.307
DCL CG C CH1 0.000 -4.639 0.065 1.619
DCL HG H H 0.000 -4.461 1.031 2.112
DCL CD2 C CH3 0.000 -4.327 -1.070 2.594
DCL HD23 H H 0.000 -3.313 -1.009 2.896
DCL HD22 H H 0.000 -4.953 -0.988 3.445
DCL HD21 H H 0.000 -4.497 -2.002 2.120
DCL CD1 C CH3 0.000 -6.103 -0.024 1.186
DCL HD13 H H 0.000 -6.322 0.762 0.510
DCL HD12 H H 0.000 -6.276 -0.955 0.710
DCL HD11 H H 0.000 -6.730 0.058 2.036
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
DCL OXT n/a C START
DCL HXT OXT . .
DCL C OXT CA .
DCL HC1 C . .
DCL HC2 C . .
DCL CA C CB .
DCL HA CA . .
DCL N CA HN1 .
DCL HN2 N . .
DCL HN1 N . .
DCL CB CA CG .
DCL HB1 CB . .
DCL HB2 CB . .
DCL CG CB CD1 .
DCL HG CG . .
DCL CD2 CG HD21 .
DCL HD23 CD2 . .
DCL HD22 CD2 . .
DCL HD21 CD2 . .
DCL CD1 CG HD11 .
DCL HD13 CD1 . .
DCL HD12 CD1 . .
DCL HD11 CD1 . 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
DCL N CA single 1.450 0.020
DCL HN1 N single 1.010 0.020
DCL HN2 N single 1.010 0.020
DCL CA C single 1.524 0.020
DCL CB CA single 1.524 0.020
DCL HA CA single 1.099 0.020
DCL C OXT single 1.432 0.020
DCL HC1 C single 1.092 0.020
DCL HC2 C single 1.092 0.020
DCL CG CB single 1.524 0.020
DCL HB1 CB single 1.092 0.020
DCL HB2 CB single 1.092 0.020
DCL CD1 CG single 1.524 0.020
DCL CD2 CG single 1.524 0.020
DCL HG CG single 1.099 0.020
DCL HD11 CD1 single 1.059 0.020
DCL HD12 CD1 single 1.059 0.020
DCL HD13 CD1 single 1.059 0.020
DCL HD21 CD2 single 1.059 0.020
DCL HD22 CD2 single 1.059 0.020
DCL HD23 CD2 single 1.059 0.020
DCL HXT OXT single 0.967 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
DCL HXT OXT C 109.470 3.000
DCL OXT C HC1 109.470 3.000
DCL OXT C HC2 109.470 3.000
DCL OXT C CA 109.470 3.000
DCL HC1 C HC2 107.900 3.000
DCL HC1 C CA 109.470 3.000
DCL HC2 C CA 109.470 3.000
DCL C CA HA 108.340 3.000
DCL C CA N 109.470 3.000
DCL C CA CB 109.470 3.000
DCL HA CA N 109.470 3.000
DCL HA CA CB 108.340 3.000
DCL N CA CB 109.470 3.000
DCL CA N HN2 120.000 3.000
DCL CA N HN1 120.000 3.000
DCL HN2 N HN1 120.000 3.000
DCL CA CB HB1 109.470 3.000
DCL CA CB HB2 109.470 3.000
DCL CA CB CG 111.000 3.000
DCL HB1 CB HB2 107.900 3.000
DCL HB1 CB CG 109.470 3.000
DCL HB2 CB CG 109.470 3.000
DCL CB CG HG 108.340 3.000
DCL CB CG CD2 111.000 3.000
DCL CB CG CD1 111.000 3.000
DCL HG CG CD2 108.340 3.000
DCL HG CG CD1 108.340 3.000
DCL CD2 CG CD1 111.000 3.000
DCL CG CD2 HD23 109.470 3.000
DCL CG CD2 HD22 109.470 3.000
DCL CG CD2 HD21 109.470 3.000
DCL HD23 CD2 HD22 109.470 3.000
DCL HD23 CD2 HD21 109.470 3.000
DCL HD22 CD2 HD21 109.470 3.000
DCL CG CD1 HD13 109.470 3.000
DCL CG CD1 HD12 109.470 3.000
DCL CG CD1 HD11 109.470 3.000
DCL HD13 CD1 HD12 109.470 3.000
DCL HD13 CD1 HD11 109.470 3.000
DCL HD12 CD1 HD11 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
DCL var_1 HXT OXT C CA 179.995 20.000 1
DCL var_2 OXT C CA CB 179.988 20.000 3
DCL var_3 C CA N HN1 173.854 20.000 1
DCL var_4 C CA CB CG 179.957 20.000 3
DCL var_5 CA CB CG CD1 -179.996 20.000 3
DCL var_6 CB CG CD2 HD21 -59.970 20.000 3
DCL var_7 CB CG CD1 HD11 -179.993 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
DCL chir_01 CA N C CB positiv
DCL chir_02 CG CB CD1 CD2 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
DCL plan-1 N 0.020
DCL plan-1 CA 0.000
DCL plan-1 HN1 0.000
DCL plan-1 HN2 0.000
# ------------------------------------------------------
|
