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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
LP6 LP6 '6-piperidin-1-yl-L-norleucine ' peptide 36 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LP6
#
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
LP6 N N NH2 0.000 0.000 0.000 0.000
LP6 HN1 H H 0.000 0.894 -0.053 -0.475
LP6 HN2 H H 0.000 -0.425 0.907 0.158
LP6 CA C CH1 0.000 -0.674 -1.225 0.454
LP6 HA H H 0.000 -0.729 -1.227 1.552
LP6 CB C CH2 0.000 -2.088 -1.274 -0.129
LP6 HB1C H H 0.000 -2.556 -2.225 0.134
LP6 HB2C H H 0.000 -2.036 -1.184 -1.216
LP6 CG C CH2 0.000 -2.916 -0.121 0.442
LP6 HG1C H H 0.000 -2.446 0.829 0.178
LP6 HG2C H H 0.000 -2.966 -0.212 1.529
LP6 CD C CH2 0.000 -4.329 -0.172 -0.141
LP6 HD1C H H 0.000 -4.797 -1.123 0.122
LP6 HD2C H H 0.000 -4.278 -0.081 -1.228
LP6 CE C CH2 0.000 -5.158 0.982 0.430
LP6 HE1C H H 0.000 -4.688 1.932 0.168
LP6 HE2C H H 0.000 -5.208 0.890 1.517
LP6 NZ N NT 0.000 -6.515 0.933 -0.130
LP6 CCD C CH2 0.000 -7.227 -0.271 0.319
LP6 HCD1 H H 0.000 -7.387 -0.217 1.398
LP6 HCD2 H H 0.000 -6.629 -1.154 0.085
LP6 CCC C CH2 0.000 -8.577 -0.362 -0.395
LP6 HCC1 H H 0.000 -9.113 -1.249 -0.051
LP6 HCC2 H H 0.000 -8.416 -0.431 -1.473
LP6 CCA C CH2 0.000 -9.402 0.889 -0.079
LP6 HCA1 H H 0.000 -9.599 0.937 0.994
LP6 HCA2 H H 0.000 -10.350 0.849 -0.620
LP6 C13 C CH2 0.000 -8.618 2.131 -0.512
LP6 H131 H H 0.000 -9.182 3.028 -0.251
LP6 H132 H H 0.000 -8.458 2.104 -1.592
LP6 CM C CH2 0.000 -7.266 2.150 0.206
LP6 HM2C H H 0.000 -7.428 2.193 1.285
LP6 HM1C H H 0.000 -6.699 3.028 -0.111
LP6 C C C 0.000 0.104 -2.428 -0.011
LP6 O O OC -0.500 0.910 -2.323 -0.962
LP6 OXT O OC -0.500 -0.056 -3.533 0.554
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
LP6 N n/a CA START
LP6 HN1 N . .
LP6 HN2 N . .
LP6 CA N C .
LP6 HA CA . .
LP6 CB CA CG .
LP6 HB1C CB . .
LP6 HB2C CB . .
LP6 CG CB CD .
LP6 HG1C CG . .
LP6 HG2C CG . .
LP6 CD CG CE .
LP6 HD1C CD . .
LP6 HD2C CD . .
LP6 CE CD NZ .
LP6 HE1C CE . .
LP6 HE2C CE . .
LP6 NZ CE CCD .
LP6 CCD NZ CCC .
LP6 HCD1 CCD . .
LP6 HCD2 CCD . .
LP6 CCC CCD CCA .
LP6 HCC1 CCC . .
LP6 HCC2 CCC . .
LP6 CCA CCC C13 .
LP6 HCA1 CCA . .
LP6 HCA2 CCA . .
LP6 C13 CCA CM .
LP6 H131 C13 . .
LP6 H132 C13 . .
LP6 CM C13 HM1C .
LP6 HM2C CM . .
LP6 HM1C CM . .
LP6 C CA . END
LP6 O C . .
LP6 OXT C . .
LP6 NZ CM . 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
LP6 CA N single 1.450 0.020
LP6 CB CA single 1.524 0.020
LP6 C CA single 1.500 0.020
LP6 CG CB single 1.524 0.020
LP6 CD CG single 1.524 0.020
LP6 CE CD single 1.524 0.020
LP6 NZ CE single 1.469 0.020
LP6 NZ CM single 1.469 0.020
LP6 CCD NZ single 1.469 0.020
LP6 CM C13 single 1.524 0.020
LP6 O C deloc 1.250 0.020
LP6 OXT C deloc 1.250 0.020
LP6 C13 CCA single 1.524 0.020
LP6 CCA CCC single 1.524 0.020
LP6 CCC CCD single 1.524 0.020
LP6 HA CA single 1.099 0.020
LP6 HB1C CB single 1.092 0.020
LP6 HB2C CB single 1.092 0.020
LP6 HG1C CG single 1.092 0.020
LP6 HG2C CG single 1.092 0.020
LP6 HD1C CD single 1.092 0.020
LP6 HD2C CD single 1.092 0.020
LP6 HE1C CE single 1.092 0.020
LP6 HE2C CE single 1.092 0.020
LP6 HM1C CM single 1.092 0.020
LP6 HM2C CM single 1.092 0.020
LP6 HCD1 CCD single 1.092 0.020
LP6 HCD2 CCD single 1.092 0.020
LP6 H131 C13 single 1.092 0.020
LP6 H132 C13 single 1.092 0.020
LP6 HCA1 CCA single 1.092 0.020
LP6 HCA2 CCA single 1.092 0.020
LP6 HCC1 CCC single 1.092 0.020
LP6 HCC2 CCC single 1.092 0.020
LP6 HN1 N single 1.010 0.020
LP6 HN2 N single 1.010 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
LP6 HN1 N HN2 120.000 3.000
LP6 HN1 N CA 120.000 3.000
LP6 HN2 N CA 120.000 3.000
LP6 N CA HA 109.470 3.000
LP6 N CA CB 109.470 3.000
LP6 N CA C 109.470 3.000
LP6 HA CA CB 108.340 3.000
LP6 HA CA C 108.810 3.000
LP6 CB CA C 109.470 3.000
LP6 CA CB HB1C 109.470 3.000
LP6 CA CB HB2C 109.470 3.000
LP6 CA CB CG 111.000 3.000
LP6 HB1C CB HB2C 107.900 3.000
LP6 HB1C CB CG 109.470 3.000
LP6 HB2C CB CG 109.470 3.000
LP6 CB CG HG1C 109.470 3.000
LP6 CB CG HG2C 109.470 3.000
LP6 CB CG CD 111.000 3.000
LP6 HG1C CG HG2C 107.900 3.000
LP6 HG1C CG CD 109.470 3.000
LP6 HG2C CG CD 109.470 3.000
LP6 CG CD HD1C 109.470 3.000
LP6 CG CD HD2C 109.470 3.000
LP6 CG CD CE 111.000 3.000
LP6 HD1C CD HD2C 107.900 3.000
LP6 HD1C CD CE 109.470 3.000
LP6 HD2C CD CE 109.470 3.000
LP6 CD CE HE1C 109.470 3.000
LP6 CD CE HE2C 109.470 3.000
LP6 CD CE NZ 109.470 3.000
LP6 HE1C CE HE2C 107.900 3.000
LP6 HE1C CE NZ 109.470 3.000
LP6 HE2C CE NZ 109.470 3.000
LP6 CE NZ CCD 109.470 3.000
LP6 CE NZ CM 109.470 3.000
LP6 CCD NZ CM 109.470 3.000
LP6 NZ CCD HCD1 109.470 3.000
LP6 NZ CCD HCD2 109.470 3.000
LP6 NZ CCD CCC 109.470 3.000
LP6 HCD1 CCD HCD2 107.900 3.000
LP6 HCD1 CCD CCC 109.470 3.000
LP6 HCD2 CCD CCC 109.470 3.000
LP6 CCD CCC HCC1 109.470 3.000
LP6 CCD CCC HCC2 109.470 3.000
LP6 CCD CCC CCA 111.000 3.000
LP6 HCC1 CCC HCC2 107.900 3.000
LP6 HCC1 CCC CCA 109.470 3.000
LP6 HCC2 CCC CCA 109.470 3.000
LP6 CCC CCA HCA1 109.470 3.000
LP6 CCC CCA HCA2 109.470 3.000
LP6 CCC CCA C13 111.000 3.000
LP6 HCA1 CCA HCA2 107.900 3.000
LP6 HCA1 CCA C13 109.470 3.000
LP6 HCA2 CCA C13 109.470 3.000
LP6 CCA C13 H131 109.470 3.000
LP6 CCA C13 H132 109.470 3.000
LP6 CCA C13 CM 111.000 3.000
LP6 H131 C13 H132 107.900 3.000
LP6 H131 C13 CM 109.470 3.000
LP6 H132 C13 CM 109.470 3.000
LP6 C13 CM HM2C 109.470 3.000
LP6 C13 CM HM1C 109.470 3.000
LP6 C13 CM NZ 109.470 3.000
LP6 HM2C CM HM1C 107.900 3.000
LP6 HM2C CM NZ 109.470 3.000
LP6 HM1C CM NZ 109.470 3.000
LP6 CA C O 118.500 3.000
LP6 CA C OXT 118.500 3.000
LP6 O C OXT 123.000 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
LP6 var_1 HN2 N CA C 175.000 20.000 1
LP6 var_2 N CA CB CG -64.989 20.000 3
LP6 var_3 CA CB CG CD -179.977 20.000 3
LP6 var_4 CB CG CD CE 179.970 20.000 3
LP6 var_5 CG CD CE NZ 179.972 20.000 3
LP6 var_6 CD CE NZ CCD 65.835 20.000 1
LP6 var_7 CE NZ CM C13 180.000 20.000 1
LP6 var_8 CE NZ CCD CCC 180.000 20.000 1
LP6 var_9 NZ CCD CCC CCA -60.000 20.000 3
LP6 var_10 CCD CCC CCA C13 60.000 20.000 3
LP6 var_11 CCC CCA C13 CM -60.000 20.000 3
LP6 var_12 CCA C13 CM NZ 60.000 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
LP6 chir_01 CA N CB C negativ
LP6 chir_02 NZ CE CM CCD 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
LP6 plan-1 N 0.020
LP6 plan-1 CA 0.020
LP6 plan-1 HN1 0.020
LP6 plan-1 HN2 0.020
LP6 plan-2 C 0.020
LP6 plan-2 CA 0.020
LP6 plan-2 O 0.020
LP6 plan-2 OXT 0.020
# ------------------------------------------------------
|
