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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
PHC PHC 'N-METHYL-N-(METHYLBENZYL)FORMAMIDE ' non-polymer 25 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PHC
#
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
PHC O O O 0.000 0.000 0.000 0.000
PHC C C C1 0.000 -0.999 0.658 -0.195
PHC H H H 0.000 -1.184 1.541 0.393
PHC N N N 0.000 -1.877 0.287 -1.146
PHC CA C CH3 0.000 -1.625 -0.914 -1.947
PHC HA3 H H 0.000 -2.369 -1.640 -1.742
PHC HA2 H H 0.000 -1.650 -0.666 -2.977
PHC HA1 H H 0.000 -0.672 -1.309 -1.704
PHC CB C CH1 0.000 -3.084 1.082 -1.382
PHC HB H H 0.000 -3.054 1.986 -0.757
PHC CG2 C CH3 0.000 -3.151 1.484 -2.857
PHC HG23 H H 0.000 -4.023 2.060 -3.028
PHC HG22 H H 0.000 -2.296 2.058 -3.107
PHC HG21 H H 0.000 -3.179 0.613 -3.460
PHC CG C CR6 0.000 -4.299 0.267 -1.027
PHC CD2 C CR16 0.000 -4.597 -0.876 -1.743
PHC HD2 H H 0.000 -3.958 -1.185 -2.561
PHC CE2 C CR16 0.000 -5.711 -1.627 -1.415
PHC HE2 H H 0.000 -5.940 -2.528 -1.970
PHC CZ C CR16 0.000 -6.532 -1.227 -0.378
PHC HZ H H 0.000 -7.407 -1.812 -0.124
PHC CE1 C CR16 0.000 -6.238 -0.080 0.334
PHC HE1 H H 0.000 -6.881 0.233 1.147
PHC CD1 C CR16 0.000 -5.122 0.668 0.008
PHC HD1 H H 0.000 -4.892 1.568 0.565
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
PHC O n/a C START
PHC C O N .
PHC H C . .
PHC N C CB .
PHC CA N HA1 .
PHC HA3 CA . .
PHC HA2 CA . .
PHC HA1 CA . .
PHC CB N CG .
PHC HB CB . .
PHC CG2 CB HG21 .
PHC HG23 CG2 . .
PHC HG22 CG2 . .
PHC HG21 CG2 . .
PHC CG CB CD2 .
PHC CD2 CG CE2 .
PHC HD2 CD2 . .
PHC CE2 CD2 CZ .
PHC HE2 CE2 . .
PHC CZ CE2 CE1 .
PHC HZ CZ . .
PHC CE1 CZ CD1 .
PHC HE1 CE1 . .
PHC CD1 CE1 HD1 .
PHC HD1 CD1 . END
PHC CG CD1 . 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
PHC N C single 1.260 0.020
PHC CA N single 1.455 0.020
PHC CB N single 1.455 0.020
PHC C O double 1.220 0.020
PHC H C single 1.077 0.020
PHC HA1 CA single 1.059 0.020
PHC HA2 CA single 1.059 0.020
PHC HA3 CA single 1.059 0.020
PHC CG2 CB single 1.524 0.020
PHC CG CB single 1.480 0.020
PHC HB CB single 1.099 0.020
PHC HG21 CG2 single 1.059 0.020
PHC HG22 CG2 single 1.059 0.020
PHC HG23 CG2 single 1.059 0.020
PHC CG CD1 double 1.390 0.020
PHC CD2 CG single 1.390 0.020
PHC CD1 CE1 single 1.390 0.020
PHC HD1 CD1 single 1.083 0.020
PHC CE2 CD2 double 1.390 0.020
PHC HD2 CD2 single 1.083 0.020
PHC CE1 CZ double 1.390 0.020
PHC HE1 CE1 single 1.083 0.020
PHC CZ CE2 single 1.390 0.020
PHC HE2 CE2 single 1.083 0.020
PHC HZ CZ single 1.083 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
PHC O C H 123.000 3.000
PHC O C N 120.000 3.000
PHC H C N 120.000 3.000
PHC C N CA 120.000 3.000
PHC C N CB 120.000 3.000
PHC CA N CB 120.000 3.000
PHC N CA HA3 109.470 3.000
PHC N CA HA2 109.470 3.000
PHC N CA HA1 109.470 3.000
PHC HA3 CA HA2 109.470 3.000
PHC HA3 CA HA1 109.470 3.000
PHC HA2 CA HA1 109.470 3.000
PHC N CB HB 109.470 3.000
PHC N CB CG2 109.500 3.000
PHC N CB CG 109.500 3.000
PHC HB CB CG2 108.340 3.000
PHC HB CB CG 109.470 3.000
PHC CG2 CB CG 109.470 3.000
PHC CB CG2 HG23 109.470 3.000
PHC CB CG2 HG22 109.470 3.000
PHC CB CG2 HG21 109.470 3.000
PHC HG23 CG2 HG22 109.470 3.000
PHC HG23 CG2 HG21 109.470 3.000
PHC HG22 CG2 HG21 109.470 3.000
PHC CB CG CD2 120.000 3.000
PHC CB CG CD1 120.000 3.000
PHC CD2 CG CD1 120.000 3.000
PHC CG CD2 HD2 120.000 3.000
PHC CG CD2 CE2 120.000 3.000
PHC HD2 CD2 CE2 120.000 3.000
PHC CD2 CE2 HE2 120.000 3.000
PHC CD2 CE2 CZ 120.000 3.000
PHC HE2 CE2 CZ 120.000 3.000
PHC CE2 CZ HZ 120.000 3.000
PHC CE2 CZ CE1 120.000 3.000
PHC HZ CZ CE1 120.000 3.000
PHC CZ CE1 HE1 120.000 3.000
PHC CZ CE1 CD1 120.000 3.000
PHC HE1 CE1 CD1 120.000 3.000
PHC CE1 CD1 HD1 120.000 3.000
PHC CE1 CD1 CG 120.000 3.000
PHC HD1 CD1 CG 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
PHC var_1 O C N CB 179.973 20.000 1
PHC var_2 C N CA HA1 -5.170 20.000 1
PHC var_3 C N CB CG -114.789 20.000 3
PHC var_4 N CB CG2 HG21 60.040 20.000 3
PHC var_5 N CB CG CD2 -64.207 20.000 1
PHC CONST_1 CB CG CD1 CE1 180.000 0.000 0
PHC CONST_2 CB CG CD2 CE2 180.000 0.000 0
PHC CONST_3 CG CD2 CE2 CZ 0.000 0.000 0
PHC CONST_4 CD2 CE2 CZ CE1 0.000 0.000 0
PHC CONST_5 CE2 CZ CE1 CD1 0.000 0.000 0
PHC CONST_6 CZ CE1 CD1 CG 0.000 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
PHC chir_01 CB N CG2 CG 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
PHC plan-1 N 0.020
PHC plan-1 C 0.020
PHC plan-1 CA 0.020
PHC plan-1 CB 0.020
PHC plan-1 H 0.020
PHC plan-2 C 0.020
PHC plan-2 N 0.020
PHC plan-2 O 0.020
PHC plan-2 H 0.020
PHC plan-3 CG 0.020
PHC plan-3 CB 0.020
PHC plan-3 CD1 0.020
PHC plan-3 CD2 0.020
PHC plan-3 CE1 0.020
PHC plan-3 CE2 0.020
PHC plan-3 CZ 0.020
PHC plan-3 HD1 0.020
PHC plan-3 HD2 0.020
PHC plan-3 HE1 0.020
PHC plan-3 HE2 0.020
PHC plan-3 HZ 0.020
# ------------------------------------------------------
|
