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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
CFS CFS '4-AMINO-5-CYCLOHEXYL-2,2-DIFLUORO-3-' non-polymer 35 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CFS
#
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
CFS OXT O OC -0.500 0.000 0.000 0.000
CFS C C C 0.000 -0.703 0.864 -0.569
CFS O O OC -0.500 -0.178 1.665 -1.374
CFS CM C CT 0.000 -2.182 0.937 -0.287
CFS F1 F F 0.000 -2.617 2.259 -0.430
CFS F2 F F 0.000 -2.428 0.504 1.020
CFS CH C CH1 0.000 -2.935 0.043 -1.273
CFS HCH H H 0.000 -2.592 -0.995 -1.161
CFS OH1 O OH1 0.000 -2.682 0.487 -2.607
CFS HH1 H H 0.000 -2.984 1.400 -2.705
CFS CA C CH1 0.000 -4.435 0.118 -0.987
CFS HA H H 0.000 -4.629 -0.224 0.040
CFS N N NH2 0.000 -4.893 1.505 -1.135
CFS HN2 H H 0.000 -5.312 1.992 -0.352
CFS HN1 H H 0.000 -4.793 1.985 -2.022
CFS CB C CH2 0.000 -5.188 -0.776 -1.972
CFS HB1 H H 0.000 -4.846 -1.807 -1.862
CFS HB2 H H 0.000 -4.994 -0.437 -2.992
CFS CG C CH1 0.000 -6.689 -0.702 -1.685
CFS HG H H 0.000 -7.031 0.336 -1.797
CFS CD2 C CH2 0.000 -6.960 -1.176 -0.257
CFS HD21 H H 0.000 -6.422 -0.537 0.446
CFS HD22 H H 0.000 -6.618 -2.207 -0.146
CFS CE2 C CH2 0.000 -8.461 -1.101 0.030
CFS HE21 H H 0.000 -8.801 -0.069 -0.079
CFS HE22 H H 0.000 -8.653 -1.441 1.050
CFS CZ C CH2 0.000 -9.215 -1.995 -0.956
CFS HZ1 H H 0.000 -10.286 -1.940 -0.751
CFS HZ2 H H 0.000 -8.876 -3.027 -0.843
CFS CE1 C CH2 0.000 -8.943 -1.521 -2.384
CFS HE11 H H 0.000 -9.286 -0.490 -2.495
CFS HE12 H H 0.000 -9.482 -2.160 -3.087
CFS CD1 C CH2 0.000 -7.443 -1.595 -2.671
CFS HD12 H H 0.000 -7.251 -1.256 -3.691
CFS HD11 H H 0.000 -7.103 -2.627 -2.563
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
CFS OXT n/a C START
CFS C OXT CM .
CFS O C . .
CFS CM C CH .
CFS F1 CM . .
CFS F2 CM . .
CFS CH CM CA .
CFS HCH CH . .
CFS OH1 CH HH1 .
CFS HH1 OH1 . .
CFS CA CH CB .
CFS HA CA . .
CFS N CA HN1 .
CFS HN2 N . .
CFS HN1 N . .
CFS CB CA CG .
CFS HB1 CB . .
CFS HB2 CB . .
CFS CG CB CD2 .
CFS HG CG . .
CFS CD2 CG CE2 .
CFS HD21 CD2 . .
CFS HD22 CD2 . .
CFS CE2 CD2 CZ .
CFS HE21 CE2 . .
CFS HE22 CE2 . .
CFS CZ CE2 CE1 .
CFS HZ1 CZ . .
CFS HZ2 CZ . .
CFS CE1 CZ CD1 .
CFS HE11 CE1 . .
CFS HE12 CE1 . .
CFS CD1 CE1 HD11 .
CFS HD12 CD1 . .
CFS HD11 CD1 . END
CFS 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
CFS N CA single 1.450 0.020
CFS HN1 N single 1.010 0.020
CFS HN2 N single 1.010 0.020
CFS CB CA single 1.524 0.020
CFS CA CH single 1.524 0.020
CFS HA CA single 1.099 0.020
CFS CG CB single 1.524 0.020
CFS HB1 CB single 1.092 0.020
CFS HB2 CB single 1.092 0.020
CFS CG CD1 single 1.524 0.020
CFS CD2 CG single 1.524 0.020
CFS HG CG single 1.099 0.020
CFS CD1 CE1 single 1.524 0.020
CFS HD11 CD1 single 1.092 0.020
CFS HD12 CD1 single 1.092 0.020
CFS CE2 CD2 single 1.524 0.020
CFS HD21 CD2 single 1.092 0.020
CFS HD22 CD2 single 1.092 0.020
CFS CE1 CZ single 1.524 0.020
CFS HE11 CE1 single 1.092 0.020
CFS HE12 CE1 single 1.092 0.020
CFS CZ CE2 single 1.524 0.020
CFS HE21 CE2 single 1.092 0.020
CFS HE22 CE2 single 1.092 0.020
CFS HZ1 CZ single 1.092 0.020
CFS HZ2 CZ single 1.092 0.020
CFS OH1 CH single 1.432 0.020
CFS CH CM single 1.524 0.020
CFS HCH CH single 1.099 0.020
CFS HH1 OH1 single 0.967 0.020
CFS F1 CM single 1.320 0.020
CFS F2 CM single 1.320 0.020
CFS CM C single 1.507 0.020
CFS O C deloc 1.250 0.020
CFS 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
CFS OXT C O 123.000 3.000
CFS OXT C CM 118.500 3.000
CFS O C CM 118.500 3.000
CFS C CM F1 109.470 3.000
CFS C CM F2 109.470 3.000
CFS C CM CH 109.470 3.000
CFS F1 CM F2 109.470 3.000
CFS F1 CM CH 109.470 3.000
CFS F2 CM CH 109.470 3.000
CFS CM CH HCH 108.340 3.000
CFS CM CH OH1 109.470 3.000
CFS CM CH CA 111.000 3.000
CFS HCH CH OH1 109.470 3.000
CFS HCH CH CA 108.340 3.000
CFS OH1 CH CA 109.470 3.000
CFS CH OH1 HH1 109.470 3.000
CFS CH CA HA 108.340 3.000
CFS CH CA N 109.470 3.000
CFS CH CA CB 111.000 3.000
CFS HA CA N 109.470 3.000
CFS HA CA CB 108.340 3.000
CFS N CA CB 109.470 3.000
CFS CA N HN2 120.000 3.000
CFS CA N HN1 120.000 3.000
CFS HN2 N HN1 120.000 3.000
CFS CA CB HB1 109.470 3.000
CFS CA CB HB2 109.470 3.000
CFS CA CB CG 111.000 3.000
CFS HB1 CB HB2 107.900 3.000
CFS HB1 CB CG 109.470 3.000
CFS HB2 CB CG 109.470 3.000
CFS CB CG HG 108.340 3.000
CFS CB CG CD2 109.470 3.000
CFS CB CG CD1 109.470 3.000
CFS HG CG CD2 108.340 3.000
CFS HG CG CD1 108.340 3.000
CFS CD2 CG CD1 109.470 3.000
CFS CG CD2 HD21 109.470 3.000
CFS CG CD2 HD22 109.470 3.000
CFS CG CD2 CE2 111.000 3.000
CFS HD21 CD2 HD22 107.900 3.000
CFS HD21 CD2 CE2 109.470 3.000
CFS HD22 CD2 CE2 109.470 3.000
CFS CD2 CE2 HE21 109.470 3.000
CFS CD2 CE2 HE22 109.470 3.000
CFS CD2 CE2 CZ 111.000 3.000
CFS HE21 CE2 HE22 107.900 3.000
CFS HE21 CE2 CZ 109.470 3.000
CFS HE22 CE2 CZ 109.470 3.000
CFS CE2 CZ HZ1 109.470 3.000
CFS CE2 CZ HZ2 109.470 3.000
CFS CE2 CZ CE1 111.000 3.000
CFS HZ1 CZ HZ2 107.900 3.000
CFS HZ1 CZ CE1 109.470 3.000
CFS HZ2 CZ CE1 109.470 3.000
CFS CZ CE1 HE11 109.470 3.000
CFS CZ CE1 HE12 109.470 3.000
CFS CZ CE1 CD1 111.000 3.000
CFS HE11 CE1 HE12 107.900 3.000
CFS HE11 CE1 CD1 109.470 3.000
CFS HE12 CE1 CD1 109.470 3.000
CFS CE1 CD1 HD12 109.470 3.000
CFS CE1 CD1 HD11 109.470 3.000
CFS CE1 CD1 CG 111.000 3.000
CFS HD12 CD1 HD11 107.900 3.000
CFS HD12 CD1 CG 109.470 3.000
CFS HD11 CD1 CG 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
CFS var_1 OXT C CM CH -89.927 20.000 1
CFS var_2 C CM CH CA 179.988 20.000 1
CFS var_3 CM CH OH1 HH1 -60.031 20.000 1
CFS var_4 CM CH CA CB 180.000 20.000 3
CFS var_5 CH CA N HN1 60.068 20.000 1
CFS var_6 CH CA CB CG 179.970 20.000 3
CFS var_7 CA CB CG CD2 -59.945 20.000 3
CFS var_8 CB CG CD1 CE1 180.000 20.000 3
CFS var_9 CB CG CD2 CE2 180.000 20.000 3
CFS var_10 CG CD2 CE2 CZ 60.000 20.000 3
CFS var_11 CD2 CE2 CZ CE1 -60.000 20.000 3
CFS var_12 CE2 CZ CE1 CD1 60.000 20.000 3
CFS var_13 CZ CE1 CD1 CG -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
CFS chir_01 CA N CB CH negativ
CFS chir_02 CG CB CD1 CD2 negativ
CFS chir_03 CH CA OH1 CM negativ
CFS chir_04 CM CH F1 F2 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
CFS plan-1 N 0.020
CFS plan-1 CA 0.020
CFS plan-1 HN1 0.020
CFS plan-1 HN2 0.020
CFS plan-2 C 0.020
CFS plan-2 CM 0.020
CFS plan-2 O 0.020
CFS plan-2 OXT 0.020
# ------------------------------------------------------
|
