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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
DM0 DM0 'N~2~,N~2~,N~6~,N~6~-tetramethyl-L-ly' non-polymer 35 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DM0
#
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
DM0 O O OC -0.500 0.000 0.000 0.000
DM0 C C C 0.000 -0.718 -0.339 0.967
DM0 OXT O OC -0.500 -0.357 -1.273 1.717
DM0 CA C CH1 0.000 -2.018 0.378 1.228
DM0 HA H H 0.000 -2.145 0.522 2.310
DM0 N N NT 0.000 -1.999 1.686 0.559
DM0 CM2 C CH3 0.000 -0.933 2.539 1.102
DM0 HM2B H H 0.000 -1.003 3.506 0.676
DM0 HM2A H H 0.000 -1.037 2.608 2.154
DM0 HM2 H H 0.000 0.010 2.118 0.868
DM0 CM1 C CH3 0.000 -3.307 2.348 0.661
DM0 HM1B H H 0.000 -3.266 3.286 0.172
DM0 HM1A H H 0.000 -4.045 1.742 0.202
DM0 HM1 H H 0.000 -3.551 2.492 1.681
DM0 CB C CH2 0.000 -3.179 -0.457 0.684
DM0 HB H H 0.000 -4.123 0.040 0.914
DM0 HBA H H 0.000 -3.166 -1.445 1.150
DM0 CG C CH2 0.000 -3.035 -0.605 -0.832
DM0 HG H H 0.000 -2.058 -1.034 -1.064
DM0 HGA H H 0.000 -3.120 0.377 -1.302
DM0 CD C CH2 0.000 -4.136 -1.524 -1.362
DM0 HD H H 0.000 -5.112 -1.094 -1.127
DM0 HDA H H 0.000 -4.049 -2.504 -0.889
DM0 CE C CH2 0.000 -3.992 -1.671 -2.878
DM0 HE H H 0.000 -3.015 -2.100 -3.110
DM0 HEA H H 0.000 -4.078 -0.690 -3.348
DM0 NZ N NT 0.000 -5.049 -2.555 -3.387
DM0 CH2 C CH3 0.000 -4.807 -2.911 -4.791
DM0 HH2B H H 0.000 -5.582 -3.547 -5.132
DM0 HH2A H H 0.000 -4.786 -2.031 -5.380
DM0 HH2 H H 0.000 -3.878 -3.412 -4.872
DM0 CH1 C CH3 0.000 -6.374 -1.940 -3.220
DM0 HH1B H H 0.000 -7.117 -2.596 -3.594
DM0 HH1A H H 0.000 -6.550 -1.756 -2.192
DM0 HH1 H H 0.000 -6.409 -1.026 -3.754
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
DM0 O n/a C START
DM0 C O CA .
DM0 OXT C . .
DM0 CA C CB .
DM0 HA CA . .
DM0 N CA CM1 .
DM0 CM2 N HM2 .
DM0 HM2B CM2 . .
DM0 HM2A CM2 . .
DM0 HM2 CM2 . .
DM0 CM1 N HM1 .
DM0 HM1B CM1 . .
DM0 HM1A CM1 . .
DM0 HM1 CM1 . .
DM0 CB CA CG .
DM0 HB CB . .
DM0 HBA CB . .
DM0 CG CB CD .
DM0 HG CG . .
DM0 HGA CG . .
DM0 CD CG CE .
DM0 HD CD . .
DM0 HDA CD . .
DM0 CE CD NZ .
DM0 HE CE . .
DM0 HEA CE . .
DM0 NZ CE CH1 .
DM0 CH2 NZ HH2 .
DM0 HH2B CH2 . .
DM0 HH2A CH2 . .
DM0 HH2 CH2 . .
DM0 CH1 NZ HH1 .
DM0 HH1B CH1 . .
DM0 HH1A CH1 . .
DM0 HH1 CH1 . 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
DM0 OXT C deloc 1.250 0.020
DM0 N CA single 1.469 0.020
DM0 CM1 N single 1.469 0.020
DM0 CM2 N single 1.469 0.020
DM0 CB CA single 1.524 0.020
DM0 CA C single 1.500 0.020
DM0 CG CB single 1.524 0.020
DM0 CD CG single 1.524 0.020
DM0 CE CD single 1.524 0.020
DM0 NZ CE single 1.469 0.020
DM0 CH1 NZ single 1.469 0.020
DM0 CH2 NZ single 1.469 0.020
DM0 C O deloc 1.250 0.020
DM0 HA CA single 1.099 0.020
DM0 HB CB single 1.092 0.020
DM0 HBA CB single 1.092 0.020
DM0 HG CG single 1.092 0.020
DM0 HGA CG single 1.092 0.020
DM0 HD CD single 1.092 0.020
DM0 HDA CD single 1.092 0.020
DM0 HE CE single 1.092 0.020
DM0 HEA CE single 1.092 0.020
DM0 HH1 CH1 single 1.059 0.020
DM0 HH1A CH1 single 1.059 0.020
DM0 HH1B CH1 single 1.059 0.020
DM0 HH2 CH2 single 1.059 0.020
DM0 HH2A CH2 single 1.059 0.020
DM0 HH2B CH2 single 1.059 0.020
DM0 HM1 CM1 single 1.059 0.020
DM0 HM1A CM1 single 1.059 0.020
DM0 HM1B CM1 single 1.059 0.020
DM0 HM2 CM2 single 1.059 0.020
DM0 HM2A CM2 single 1.059 0.020
DM0 HM2B CM2 single 1.059 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
DM0 O C OXT 123.000 3.000
DM0 O C CA 118.500 3.000
DM0 OXT C CA 118.500 3.000
DM0 C CA HA 108.810 3.000
DM0 C CA N 109.500 3.000
DM0 C CA CB 109.470 3.000
DM0 HA CA N 109.500 3.000
DM0 HA CA CB 108.340 3.000
DM0 N CA CB 109.500 3.000
DM0 CA N CM2 109.470 3.000
DM0 CA N CM1 109.470 3.000
DM0 CM2 N CM1 109.470 3.000
DM0 N CM2 HM2B 109.470 3.000
DM0 N CM2 HM2A 109.470 3.000
DM0 N CM2 HM2 109.470 3.000
DM0 HM2B CM2 HM2A 109.470 3.000
DM0 HM2B CM2 HM2 109.470 3.000
DM0 HM2A CM2 HM2 109.470 3.000
DM0 N CM1 HM1B 109.470 3.000
DM0 N CM1 HM1A 109.470 3.000
DM0 N CM1 HM1 109.470 3.000
DM0 HM1B CM1 HM1A 109.470 3.000
DM0 HM1B CM1 HM1 109.470 3.000
DM0 HM1A CM1 HM1 109.470 3.000
DM0 CA CB HB 109.470 3.000
DM0 CA CB HBA 109.470 3.000
DM0 CA CB CG 111.000 3.000
DM0 HB CB HBA 107.900 3.000
DM0 HB CB CG 109.470 3.000
DM0 HBA CB CG 109.470 3.000
DM0 CB CG HG 109.470 3.000
DM0 CB CG HGA 109.470 3.000
DM0 CB CG CD 111.000 3.000
DM0 HG CG HGA 107.900 3.000
DM0 HG CG CD 109.470 3.000
DM0 HGA CG CD 109.470 3.000
DM0 CG CD HD 109.470 3.000
DM0 CG CD HDA 109.470 3.000
DM0 CG CD CE 111.000 3.000
DM0 HD CD HDA 107.900 3.000
DM0 HD CD CE 109.470 3.000
DM0 HDA CD CE 109.470 3.000
DM0 CD CE HE 109.470 3.000
DM0 CD CE HEA 109.470 3.000
DM0 CD CE NZ 109.470 3.000
DM0 HE CE HEA 107.900 3.000
DM0 HE CE NZ 109.470 3.000
DM0 HEA CE NZ 109.470 3.000
DM0 CE NZ CH2 109.470 3.000
DM0 CE NZ CH1 109.470 3.000
DM0 CH2 NZ CH1 109.470 3.000
DM0 NZ CH2 HH2B 109.470 3.000
DM0 NZ CH2 HH2A 109.470 3.000
DM0 NZ CH2 HH2 109.470 3.000
DM0 HH2B CH2 HH2A 109.470 3.000
DM0 HH2B CH2 HH2 109.470 3.000
DM0 HH2A CH2 HH2 109.470 3.000
DM0 NZ CH1 HH1B 109.470 3.000
DM0 NZ CH1 HH1A 109.470 3.000
DM0 NZ CH1 HH1 109.470 3.000
DM0 HH1B CH1 HH1A 109.470 3.000
DM0 HH1B CH1 HH1 109.470 3.000
DM0 HH1A CH1 HH1 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
DM0 var_1 O C CA CB 100.011 20.000 3
DM0 var_2 C CA N CM1 173.406 20.000 1
DM0 var_3 CA N CM2 HM2 65.770 20.000 1
DM0 var_4 CA N CM1 HM1 59.999 20.000 1
DM0 var_5 C CA CB CG -62.515 20.000 3
DM0 var_6 CA CB CG CD 175.863 20.000 3
DM0 var_7 CB CG CD CE 179.997 20.000 3
DM0 var_8 CG CD CE NZ 179.976 20.000 3
DM0 var_9 CD CE NZ CH1 66.054 20.000 1
DM0 var_10 CE NZ CH2 HH2 60.019 20.000 1
DM0 var_11 CE NZ CH1 HH1 60.038 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
DM0 chir_01 N CA CM1 CM2 negativ
DM0 chir_02 CA N CB C negativ
DM0 chir_03 NZ CE CH1 CH2 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
DM0 plan-1 C 0.020
DM0 plan-1 OXT 0.000
DM0 plan-1 CA 0.000
DM0 plan-1 O 0.000
# ------------------------------------------------------
|
