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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
AFC AFC '(3R,12R)-3-AMINO-12-METHYLTETRADECAN' non-polymer 48 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AFC
#
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
AFC O O O 0.000 0.000 0.000 0.000
AFC C C C1 0.000 0.227 0.548 1.072
AFC HC1 H H 0.000 1.232 0.487 1.454
AFC CG C CH2 0.000 -0.788 1.305 1.905
AFC HG1 H H 0.000 -0.814 0.799 2.872
AFC HG2 H H 0.000 -1.746 1.171 1.399
AFC CA C CH1 0.000 -0.524 2.803 2.115
AFC HA H H 0.000 0.447 2.897 2.621
AFC N N NH2 0.000 -1.536 3.385 2.999
AFC HN1 H H 0.000 -1.952 2.826 3.733
AFC H H H 0.000 -1.824 4.348 2.880
AFC CB C CH2 0.000 -0.424 3.571 0.782
AFC HB2 H H 0.000 0.444 3.184 0.245
AFC HB3 H H 0.000 -0.263 4.624 1.022
AFC CD C CH2 0.000 -1.675 3.430 -0.094
AFC HD1 H H 0.000 -2.523 3.869 0.435
AFC HD2 H H 0.000 -1.864 2.367 -0.263
AFC CE C CH2 0.000 -1.489 4.137 -1.441
AFC HE1 H H 0.000 -0.615 3.712 -1.939
AFC HE2 H H 0.000 -1.320 5.200 -1.255
AFC CF C CH2 0.000 -2.721 3.964 -2.331
AFC HF1 H H 0.000 -3.577 4.364 -1.785
AFC HF2 H H 0.000 -2.861 2.892 -2.489
AFC CI C CH2 0.000 -2.602 4.670 -3.687
AFC HI1 H H 0.000 -1.716 4.273 -4.186
AFC HI2 H H 0.000 -2.460 5.735 -3.490
AFC CJ C CH2 0.000 -3.826 4.474 -4.583
AFC HJ1 H H 0.000 -4.681 4.923 -4.072
AFC HJ2 H H 0.000 -3.988 3.399 -4.684
AFC CK C CH2 0.000 -3.671 5.102 -5.973
AFC HK1 H H 0.000 -2.766 4.666 -6.402
AFC HK2 H H 0.000 -3.515 6.170 -5.806
AFC CL C CH2 0.000 -4.845 4.899 -6.937
AFC HL1 H H 0.000 -4.969 3.820 -7.043
AFC HL2 H H 0.000 -4.532 5.324 -7.892
AFC CM C CH1 0.000 -6.184 5.532 -6.505
AFC HM H H 0.000 -6.521 4.996 -5.607
AFC CN2 C CH3 0.000 -7.238 5.296 -7.594
AFC HN23 H H 0.000 -8.185 5.626 -7.249
AFC HN22 H H 0.000 -6.975 5.837 -8.466
AFC HN21 H H 0.000 -7.288 4.263 -7.823
AFC CN1 C CH2 0.000 -6.085 7.024 -6.133
AFC HN11 H H 0.000 -5.398 7.086 -5.286
AFC HN12 H H 0.000 -7.084 7.329 -5.813
AFC CO1 C CH3 0.000 -5.604 7.944 -7.247
AFC HO13 H H 0.000 -5.552 8.939 -6.889
AFC HO12 H H 0.000 -4.643 7.636 -7.571
AFC HO11 H H 0.000 -6.281 7.898 -8.062
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
AFC O n/a C START
AFC C O CG .
AFC HC1 C . .
AFC CG C CA .
AFC HG1 CG . .
AFC HG2 CG . .
AFC CA CG CB .
AFC HA CA . .
AFC N CA H .
AFC HN1 N . .
AFC H N . .
AFC CB CA CD .
AFC HB2 CB . .
AFC HB3 CB . .
AFC CD CB CE .
AFC HD1 CD . .
AFC HD2 CD . .
AFC CE CD CF .
AFC HE1 CE . .
AFC HE2 CE . .
AFC CF CE CI .
AFC HF1 CF . .
AFC HF2 CF . .
AFC CI CF CJ .
AFC HI1 CI . .
AFC HI2 CI . .
AFC CJ CI CK .
AFC HJ1 CJ . .
AFC HJ2 CJ . .
AFC CK CJ CL .
AFC HK1 CK . .
AFC HK2 CK . .
AFC CL CK CM .
AFC HL1 CL . .
AFC HL2 CL . .
AFC CM CL CN1 .
AFC HM CM . .
AFC CN2 CM HN21 .
AFC HN23 CN2 . .
AFC HN22 CN2 . .
AFC HN21 CN2 . .
AFC CN1 CM CO1 .
AFC HN11 CN1 . .
AFC HN12 CN1 . .
AFC CO1 CN1 HO11 .
AFC HO13 CO1 . .
AFC HO12 CO1 . .
AFC HO11 CO1 . 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
AFC H N single 1.010 0.020
AFC N CA single 1.450 0.020
AFC HA CA single 1.099 0.020
AFC CA CG single 1.524 0.020
AFC CB CA single 1.524 0.020
AFC HB2 CB single 1.092 0.020
AFC HB3 CB single 1.092 0.020
AFC CD CB single 1.524 0.020
AFC CG C single 1.510 0.020
AFC C O double 1.220 0.020
AFC HD1 CD single 1.092 0.020
AFC HD2 CD single 1.092 0.020
AFC CE CD single 1.524 0.020
AFC HE1 CE single 1.092 0.020
AFC HE2 CE single 1.092 0.020
AFC CF CE single 1.524 0.020
AFC HF1 CF single 1.092 0.020
AFC HF2 CF single 1.092 0.020
AFC CI CF single 1.524 0.020
AFC HI1 CI single 1.092 0.020
AFC HI2 CI single 1.092 0.020
AFC CJ CI single 1.524 0.020
AFC HJ1 CJ single 1.092 0.020
AFC HJ2 CJ single 1.092 0.020
AFC CK CJ single 1.524 0.020
AFC HK1 CK single 1.092 0.020
AFC HK2 CK single 1.092 0.020
AFC CL CK single 1.524 0.020
AFC HL1 CL single 1.092 0.020
AFC HL2 CL single 1.092 0.020
AFC CM CL single 1.524 0.020
AFC HM CM single 1.099 0.020
AFC CN2 CM single 1.524 0.020
AFC CN1 CM single 1.524 0.020
AFC HN21 CN2 single 1.059 0.020
AFC HN22 CN2 single 1.059 0.020
AFC HN23 CN2 single 1.059 0.020
AFC HN11 CN1 single 1.092 0.020
AFC HN12 CN1 single 1.092 0.020
AFC CO1 CN1 single 1.513 0.020
AFC HO11 CO1 single 1.059 0.020
AFC HO12 CO1 single 1.059 0.020
AFC HO13 CO1 single 1.059 0.020
AFC HG1 CG single 1.092 0.020
AFC HG2 CG single 1.092 0.020
AFC HC1 C single 1.077 0.020
AFC HN1 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
AFC O C HC1 123.000 3.000
AFC O C CG 120.500 3.000
AFC HC1 C CG 120.000 3.000
AFC C CG HG1 109.470 3.000
AFC C CG HG2 109.470 3.000
AFC C CG CA 109.470 3.000
AFC HG1 CG HG2 107.900 3.000
AFC HG1 CG CA 109.470 3.000
AFC HG2 CG CA 109.470 3.000
AFC CG CA HA 108.340 3.000
AFC CG CA N 109.470 3.000
AFC CG CA CB 109.470 3.000
AFC HA CA N 109.470 3.000
AFC HA CA CB 108.340 3.000
AFC N CA CB 109.470 3.000
AFC CA N HN1 120.000 3.000
AFC CA N H 120.000 3.000
AFC HN1 N H 120.000 3.000
AFC CA CB HB2 109.470 3.000
AFC CA CB HB3 109.470 3.000
AFC CA CB CD 111.000 3.000
AFC HB2 CB HB3 107.900 3.000
AFC HB2 CB CD 109.470 3.000
AFC HB3 CB CD 109.470 3.000
AFC CB CD HD1 109.470 3.000
AFC CB CD HD2 109.470 3.000
AFC CB CD CE 111.000 3.000
AFC HD1 CD HD2 107.900 3.000
AFC HD1 CD CE 109.470 3.000
AFC HD2 CD CE 109.470 3.000
AFC CD CE HE1 109.470 3.000
AFC CD CE HE2 109.470 3.000
AFC CD CE CF 111.000 3.000
AFC HE1 CE HE2 107.900 3.000
AFC HE1 CE CF 109.470 3.000
AFC HE2 CE CF 109.470 3.000
AFC CE CF HF1 109.470 3.000
AFC CE CF HF2 109.470 3.000
AFC CE CF CI 111.000 3.000
AFC HF1 CF HF2 107.900 3.000
AFC HF1 CF CI 109.470 3.000
AFC HF2 CF CI 109.470 3.000
AFC CF CI HI1 109.470 3.000
AFC CF CI HI2 109.470 3.000
AFC CF CI CJ 111.000 3.000
AFC HI1 CI HI2 107.900 3.000
AFC HI1 CI CJ 109.470 3.000
AFC HI2 CI CJ 109.470 3.000
AFC CI CJ HJ1 109.470 3.000
AFC CI CJ HJ2 109.470 3.000
AFC CI CJ CK 111.000 3.000
AFC HJ1 CJ HJ2 107.900 3.000
AFC HJ1 CJ CK 109.470 3.000
AFC HJ2 CJ CK 109.470 3.000
AFC CJ CK HK1 109.470 3.000
AFC CJ CK HK2 109.470 3.000
AFC CJ CK CL 111.000 3.000
AFC HK1 CK HK2 107.900 3.000
AFC HK1 CK CL 109.470 3.000
AFC HK2 CK CL 109.470 3.000
AFC CK CL HL1 109.470 3.000
AFC CK CL HL2 109.470 3.000
AFC CK CL CM 111.000 3.000
AFC HL1 CL HL2 107.900 3.000
AFC HL1 CL CM 109.470 3.000
AFC HL2 CL CM 109.470 3.000
AFC CL CM HM 108.340 3.000
AFC CL CM CN2 111.000 3.000
AFC CL CM CN1 109.470 3.000
AFC HM CM CN2 108.340 3.000
AFC HM CM CN1 108.340 3.000
AFC CN2 CM CN1 111.000 3.000
AFC CM CN2 HN23 109.470 3.000
AFC CM CN2 HN22 109.470 3.000
AFC CM CN2 HN21 109.470 3.000
AFC HN23 CN2 HN22 109.470 3.000
AFC HN23 CN2 HN21 109.470 3.000
AFC HN22 CN2 HN21 109.470 3.000
AFC CM CN1 HN11 109.470 3.000
AFC CM CN1 HN12 109.470 3.000
AFC CM CN1 CO1 111.000 3.000
AFC HN11 CN1 HN12 107.900 3.000
AFC HN11 CN1 CO1 109.470 3.000
AFC HN12 CN1 CO1 109.470 3.000
AFC CN1 CO1 HO13 109.470 3.000
AFC CN1 CO1 HO12 109.470 3.000
AFC CN1 CO1 HO11 109.470 3.000
AFC HO13 CO1 HO12 109.470 3.000
AFC HO13 CO1 HO11 109.470 3.000
AFC HO12 CO1 HO11 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
AFC var_1 O C CG CA -116.814 20.000 1
AFC var_2 C CG CA CB 57.967 20.000 3
AFC var_3 CG CA N H -148.038 20.000 1
AFC var_4 CG CA CB CD 57.405 20.000 3
AFC var_5 CA CB CD CE -176.441 20.000 3
AFC var_6 CB CD CE CF 178.402 20.000 3
AFC var_7 CD CE CF CI 179.097 20.000 3
AFC var_8 CE CF CI CJ 179.019 20.000 3
AFC var_9 CF CI CJ CK -176.215 20.000 3
AFC var_10 CI CJ CK CL 178.005 20.000 3
AFC var_11 CJ CK CL CM 63.271 20.000 3
AFC var_12 CK CL CM CN1 51.908 20.000 3
AFC var_13 CL CM CN2 HN21 53.163 20.000 3
AFC var_14 CL CM CN1 CO1 60.465 20.000 3
AFC var_15 CM CN1 CO1 HO11 61.114 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
AFC chir_01 CA N CB CG positiv
AFC chir_02 CM CL CN2 CN1 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
AFC plan-1 N 0.020
AFC plan-1 CA 0.020
AFC plan-1 H 0.020
AFC plan-1 HN1 0.020
AFC plan-2 C 0.020
AFC plan-2 O 0.020
AFC plan-2 CG 0.020
AFC plan-2 HC1 0.020
# ------------------------------------------------------
|
