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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
X98 X98 '"1-{3-oxo-3-[(2S)-2-(pyrrolidin-1-yl' non-polymer 61 33 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_X98
#
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
X98 O1 O O 0.000 0.000 0.000 0.000
X98 C3 C C 0.000 0.227 1.173 0.205
X98 N1 N N 0.000 1.466 1.666 0.002
X98 CA1 C CH2 0.000 1.878 3.067 0.204
X98 HA1 H H 0.000 1.387 3.510 1.073
X98 HAA H H 0.000 1.676 3.678 -0.677
X98 CB1 C CH2 0.000 3.406 3.000 0.450
X98 HB H H 0.000 3.667 2.719 1.472
X98 HBA H H 0.000 3.926 3.922 0.183
X98 CG1 C CH2 0.000 3.827 1.865 -0.524
X98 HG H H 0.000 4.732 1.348 -0.199
X98 HGA H H 0.000 3.960 2.220 -1.548
X98 CD1 C CH2 0.000 2.628 0.896 -0.465
X98 HDA H H 0.000 2.830 0.080 0.232
X98 HD H H 0.000 2.420 0.484 -1.455
X98 CA C CH1 0.000 -0.875 2.082 0.686
X98 HA H H 0.000 -1.019 2.905 -0.027
X98 CB C CH2 0.000 -0.518 2.647 2.078
X98 HB2 H H 0.000 -0.869 3.672 2.217
X98 HB3 H H 0.000 0.552 2.598 2.289
X98 CG C CH2 0.000 -1.281 1.702 3.042
X98 HG2 H H 0.000 -1.544 2.175 3.991
X98 HG3 H H 0.000 -0.753 0.766 3.237
X98 CD C CH2 0.000 -2.572 1.411 2.233
X98 HD2 H H 0.000 -3.302 2.217 2.331
X98 HD3 H H 0.000 -3.032 0.466 2.531
X98 N N N 0.000 -2.123 1.320 0.831
X98 C C C 0.000 -2.756 0.653 -0.154
X98 O O O 0.000 -2.296 0.651 -1.276
X98 C1 C CH2 0.000 -4.030 -0.095 0.140
X98 H1 H H 0.000 -4.784 0.603 0.509
X98 H1A H H 0.000 -3.838 -0.856 0.899
X98 C2 C CH2 0.000 -4.535 -0.764 -1.140
X98 H2 H H 0.000 -3.779 -1.461 -1.508
X98 H2A H H 0.000 -4.725 -0.001 -1.898
X98 N3 N NR6 0.000 -5.775 -1.492 -0.855
X98 C12 C CR66 0.000 -5.737 -2.815 -0.462
X98 C11 C CR16 0.000 -4.516 -3.470 -0.325
X98 H11 H H 0.000 -3.592 -2.943 -0.530
X98 C10 C CR16 0.000 -4.486 -4.790 0.072
X98 H10 H H 0.000 -3.535 -5.298 0.174
X98 C9 C CR16 0.000 -5.665 -5.472 0.341
X98 H9 H H 0.000 -5.625 -6.508 0.653
X98 C8 C CR16 0.000 -6.872 -4.850 0.217
X98 H8 H H 0.000 -7.785 -5.393 0.429
X98 C7 C CR66 0.000 -6.932 -3.506 -0.185
X98 N6 N NRD6 0.000 -8.123 -2.893 -0.307
X98 C5 C CR6 0.000 -8.201 -1.638 -0.682
X98 C4 C CR6 0.000 -6.972 -0.878 -0.976
X98 O13 O O 0.000 -7.036 0.287 -1.324
X98 C14 C CR6 0.000 -9.523 -0.986 -0.809
X98 C19 C CR16 0.000 -9.650 0.388 -0.592
X98 H19 H H 0.000 -8.782 0.978 -0.325
X98 C18 C CR16 0.000 -10.885 0.991 -0.718
X98 H18 H H 0.000 -10.984 2.058 -0.559
X98 C17 C CR16 0.000 -11.997 0.236 -1.046
X98 H17 H H 0.000 -12.964 0.714 -1.140
X98 C16 C CR16 0.000 -11.878 -1.127 -1.256
X98 H16 H H 0.000 -12.753 -1.712 -1.513
X98 C15 C CR16 0.000 -10.649 -1.741 -1.140
X98 H15 H H 0.000 -10.557 -2.807 -1.305
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
X98 O1 n/a C3 START
X98 C3 O1 CA .
X98 N1 C3 CA1 .
X98 CA1 N1 CB1 .
X98 HA1 CA1 . .
X98 HAA CA1 . .
X98 CB1 CA1 CG1 .
X98 HB CB1 . .
X98 HBA CB1 . .
X98 CG1 CB1 CD1 .
X98 HG CG1 . .
X98 HGA CG1 . .
X98 CD1 CG1 HD .
X98 HDA CD1 . .
X98 HD CD1 . .
X98 CA C3 CB .
X98 HA CA . .
X98 CB CA CG .
X98 HB2 CB . .
X98 HB3 CB . .
X98 CG CB CD .
X98 HG2 CG . .
X98 HG3 CG . .
X98 CD CG N .
X98 HD2 CD . .
X98 HD3 CD . .
X98 N CD C .
X98 C N C1 .
X98 O C . .
X98 C1 C C2 .
X98 H1 C1 . .
X98 H1A C1 . .
X98 C2 C1 N3 .
X98 H2 C2 . .
X98 H2A C2 . .
X98 N3 C2 C12 .
X98 C12 N3 C7 .
X98 C11 C12 C10 .
X98 H11 C11 . .
X98 C10 C11 C9 .
X98 H10 C10 . .
X98 C9 C10 C8 .
X98 H9 C9 . .
X98 C8 C9 H8 .
X98 H8 C8 . .
X98 C7 C12 N6 .
X98 N6 C7 C5 .
X98 C5 N6 C14 .
X98 C4 C5 O13 .
X98 O13 C4 . .
X98 C14 C5 C19 .
X98 C19 C14 C18 .
X98 H19 C19 . .
X98 C18 C19 C17 .
X98 H18 C18 . .
X98 C17 C18 C16 .
X98 H17 C17 . .
X98 C16 C17 C15 .
X98 H16 C16 . .
X98 C15 C16 H15 .
X98 H15 C15 . END
X98 N3 C4 . ADD
X98 C7 C8 . ADD
X98 C14 C15 . ADD
X98 N CA . ADD
X98 N1 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
X98 O C double 1.220 0.020
X98 C1 C single 1.510 0.020
X98 C2 C1 single 1.524 0.020
X98 N3 C2 single 1.465 0.020
X98 N3 C4 single 1.410 0.020
X98 C12 N3 single 1.410 0.020
X98 C4 C5 single 1.487 0.020
X98 O13 C4 double 1.250 0.020
X98 C5 N6 double 1.350 0.020
X98 C14 C5 single 1.487 0.020
X98 N6 C7 single 1.350 0.020
X98 C7 C8 double 1.390 0.020
X98 C7 C12 single 1.490 0.020
X98 C8 C9 single 1.390 0.020
X98 C9 C10 double 1.390 0.020
X98 C10 C11 single 1.390 0.020
X98 C11 C12 double 1.390 0.020
X98 C14 C15 double 1.390 0.020
X98 C19 C14 single 1.390 0.020
X98 C15 C16 single 1.390 0.020
X98 C16 C17 double 1.390 0.020
X98 C17 C18 single 1.390 0.020
X98 C18 C19 double 1.390 0.020
X98 H1 C1 single 1.092 0.020
X98 H1A C1 single 1.092 0.020
X98 H2 C2 single 1.092 0.020
X98 H2A C2 single 1.092 0.020
X98 H8 C8 single 1.083 0.020
X98 H9 C9 single 1.083 0.020
X98 H10 C10 single 1.083 0.020
X98 H11 C11 single 1.083 0.020
X98 H15 C15 single 1.083 0.020
X98 H16 C16 single 1.083 0.020
X98 H17 C17 single 1.083 0.020
X98 H18 C18 single 1.083 0.020
X98 H19 C19 single 1.083 0.020
X98 N CA single 1.455 0.020
X98 N CD single 1.455 0.020
X98 CA C3 single 1.500 0.020
X98 CB CA single 1.524 0.020
X98 HA CA single 1.099 0.020
X98 C3 O1 double 1.220 0.020
X98 CG CB single 1.524 0.020
X98 HB2 CB single 1.092 0.020
X98 HB3 CB single 1.092 0.020
X98 CD CG single 1.524 0.020
X98 HG2 CG single 1.092 0.020
X98 HG3 CG single 1.092 0.020
X98 HD2 CD single 1.092 0.020
X98 HD3 CD single 1.092 0.020
X98 N1 CD1 single 1.455 0.020
X98 CA1 N1 single 1.455 0.020
X98 CD1 CG1 single 1.524 0.020
X98 CB1 CA1 single 1.524 0.020
X98 CG1 CB1 single 1.524 0.020
X98 HD CD1 single 1.092 0.020
X98 HDA CD1 single 1.092 0.020
X98 HA1 CA1 single 1.092 0.020
X98 HAA CA1 single 1.092 0.020
X98 HB CB1 single 1.092 0.020
X98 HBA CB1 single 1.092 0.020
X98 HG CG1 single 1.092 0.020
X98 HGA CG1 single 1.092 0.020
X98 C N single 1.330 0.020
X98 N1 C3 single 1.330 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
X98 O1 C3 N1 123.000 3.000
X98 O1 C3 CA 120.500 3.000
X98 N1 C3 CA 116.500 3.000
X98 C3 N1 CA1 127.000 3.000
X98 C3 N1 CD1 127.000 3.000
X98 CA1 N1 CD1 120.000 3.000
X98 N1 CA1 HA1 109.470 3.000
X98 N1 CA1 HAA 109.470 3.000
X98 N1 CA1 CB1 105.000 3.000
X98 HA1 CA1 HAA 107.900 3.000
X98 HA1 CA1 CB1 109.470 3.000
X98 HAA CA1 CB1 109.470 3.000
X98 CA1 CB1 HB 109.470 3.000
X98 CA1 CB1 HBA 109.470 3.000
X98 CA1 CB1 CG1 111.000 3.000
X98 HB CB1 HBA 107.900 3.000
X98 HB CB1 CG1 109.470 3.000
X98 HBA CB1 CG1 109.470 3.000
X98 CB1 CG1 HG 109.470 3.000
X98 CB1 CG1 HGA 109.470 3.000
X98 CB1 CG1 CD1 111.000 3.000
X98 HG CG1 HGA 107.900 3.000
X98 HG CG1 CD1 109.470 3.000
X98 HGA CG1 CD1 109.470 3.000
X98 CG1 CD1 HDA 109.470 3.000
X98 CG1 CD1 HD 109.470 3.000
X98 CG1 CD1 N1 105.000 3.000
X98 HDA CD1 HD 107.900 3.000
X98 HDA CD1 N1 109.470 3.000
X98 HD CD1 N1 109.470 3.000
X98 C3 CA HA 108.810 3.000
X98 C3 CA CB 109.470 3.000
X98 C3 CA N 111.600 3.000
X98 HA CA CB 108.340 3.000
X98 HA CA N 109.470 3.000
X98 CB CA N 105.000 3.000
X98 CA CB HB2 109.470 3.000
X98 CA CB HB3 109.470 3.000
X98 CA CB CG 111.000 3.000
X98 HB2 CB HB3 107.900 3.000
X98 HB2 CB CG 109.470 3.000
X98 HB3 CB CG 109.470 3.000
X98 CB CG HG2 109.470 3.000
X98 CB CG HG3 109.470 3.000
X98 CB CG CD 111.000 3.000
X98 HG2 CG HG3 107.900 3.000
X98 HG2 CG CD 109.470 3.000
X98 HG3 CG CD 109.470 3.000
X98 CG CD HD2 109.470 3.000
X98 CG CD HD3 109.470 3.000
X98 CG CD N 105.000 3.000
X98 HD2 CD HD3 107.900 3.000
X98 HD2 CD N 109.470 3.000
X98 HD3 CD N 109.470 3.000
X98 CD N C 127.000 3.000
X98 CD N CA 112.000 3.000
X98 C N CA 121.000 3.000
X98 N C O 123.000 3.000
X98 N C C1 116.500 3.000
X98 O C C1 120.500 3.000
X98 C C1 H1 109.470 3.000
X98 C C1 H1A 109.470 3.000
X98 C C1 C2 109.470 3.000
X98 H1 C1 H1A 107.900 3.000
X98 H1 C1 C2 109.470 3.000
X98 H1A C1 C2 109.470 3.000
X98 C1 C2 H2 109.470 3.000
X98 C1 C2 H2A 109.470 3.000
X98 C1 C2 N3 109.470 3.000
X98 H2 C2 H2A 107.900 3.000
X98 H2 C2 N3 109.470 3.000
X98 H2A C2 N3 109.470 3.000
X98 C2 N3 C12 120.000 3.000
X98 C2 N3 C4 120.000 3.000
X98 C12 N3 C4 120.000 3.000
X98 N3 C12 C11 120.000 3.000
X98 N3 C12 C7 120.000 3.000
X98 C11 C12 C7 120.000 3.000
X98 C12 C11 H11 120.000 3.000
X98 C12 C11 C10 120.000 3.000
X98 H11 C11 C10 120.000 3.000
X98 C11 C10 H10 120.000 3.000
X98 C11 C10 C9 120.000 3.000
X98 H10 C10 C9 120.000 3.000
X98 C10 C9 H9 120.000 3.000
X98 C10 C9 C8 120.000 3.000
X98 H9 C9 C8 120.000 3.000
X98 C9 C8 H8 120.000 3.000
X98 C9 C8 C7 120.000 3.000
X98 H8 C8 C7 120.000 3.000
X98 C12 C7 N6 120.000 3.000
X98 C12 C7 C8 120.000 3.000
X98 N6 C7 C8 120.000 3.000
X98 C7 N6 C5 120.000 3.000
X98 N6 C5 C4 120.000 3.000
X98 N6 C5 C14 120.000 3.000
X98 C4 C5 C14 120.000 3.000
X98 C5 C4 O13 120.000 3.000
X98 C5 C4 N3 120.000 3.000
X98 O13 C4 N3 120.000 3.000
X98 C5 C14 C19 120.000 3.000
X98 C5 C14 C15 120.000 3.000
X98 C19 C14 C15 120.000 3.000
X98 C14 C19 H19 120.000 3.000
X98 C14 C19 C18 120.000 3.000
X98 H19 C19 C18 120.000 3.000
X98 C19 C18 H18 120.000 3.000
X98 C19 C18 C17 120.000 3.000
X98 H18 C18 C17 120.000 3.000
X98 C18 C17 H17 120.000 3.000
X98 C18 C17 C16 120.000 3.000
X98 H17 C17 C16 120.000 3.000
X98 C17 C16 H16 120.000 3.000
X98 C17 C16 C15 120.000 3.000
X98 H16 C16 C15 120.000 3.000
X98 C16 C15 H15 120.000 3.000
X98 C16 C15 C14 120.000 3.000
X98 H15 C15 C14 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
X98 CONST_1 O1 C3 N1 CA1 180.000 0.000 0
X98 var_1 C3 N1 CD1 CG1 180.000 20.000 1
X98 var_2 C3 N1 CA1 CB1 150.000 20.000 1
X98 var_3 N1 CA1 CB1 CG1 30.000 20.000 3
X98 var_4 CA1 CB1 CG1 CD1 -30.000 20.000 3
X98 var_5 CB1 CG1 CD1 N1 30.000 20.000 3
X98 var_6 O1 C3 CA CB 117.818 20.000 3
X98 var_7 C3 CA CB CG -90.000 20.000 3
X98 var_8 CA CB CG CD -30.000 20.000 3
X98 var_9 CB CG CD N 30.000 20.000 3
X98 var_10 CG CD N C 150.000 20.000 1
X98 var_11 CD N CA C3 120.000 20.000 3
X98 CONST_2 CD N C C1 0.000 0.000 0
X98 var_12 N C C1 C2 -179.752 20.000 3
X98 var_13 C C1 C2 N3 179.993 20.000 3
X98 var_14 C1 C2 N3 C12 -90.203 20.000 1
X98 CONST_3 C2 N3 C4 C5 180.000 0.000 0
X98 CONST_4 C2 N3 C12 C7 180.000 0.000 0
X98 CONST_5 N3 C12 C11 C10 180.000 0.000 0
X98 CONST_6 C12 C11 C10 C9 0.000 0.000 0
X98 CONST_7 C11 C10 C9 C8 0.000 0.000 0
X98 CONST_8 C10 C9 C8 C7 0.000 0.000 0
X98 CONST_9 N3 C12 C7 N6 0.000 0.000 0
X98 CONST_10 C12 C7 C8 C9 0.000 0.000 0
X98 CONST_11 C12 C7 N6 C5 0.000 0.000 0
X98 CONST_12 C7 N6 C5 C14 180.000 0.000 0
X98 CONST_13 N6 C5 C4 O13 180.000 0.000 0
X98 CONST_14 N6 C5 C14 C19 180.000 0.000 0
X98 CONST_15 C5 C14 C15 C16 180.000 0.000 0
X98 CONST_16 C5 C14 C19 C18 180.000 0.000 0
X98 CONST_17 C14 C19 C18 C17 0.000 0.000 0
X98 CONST_18 C19 C18 C17 C16 0.000 0.000 0
X98 CONST_19 C18 C17 C16 C15 0.000 0.000 0
X98 CONST_20 C17 C16 C15 C14 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
X98 chir_01 CA N C3 CB 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
X98 plan-1 C 0.020
X98 plan-1 O 0.020
X98 plan-1 C1 0.020
X98 plan-1 N 0.020
X98 plan-2 N3 0.020
X98 plan-2 C2 0.020
X98 plan-2 C4 0.020
X98 plan-2 C12 0.020
X98 plan-2 C5 0.020
X98 plan-2 N6 0.020
X98 plan-2 O13 0.020
X98 plan-2 C14 0.020
X98 plan-2 C7 0.020
X98 plan-2 C8 0.020
X98 plan-2 C9 0.020
X98 plan-2 C10 0.020
X98 plan-2 C11 0.020
X98 plan-2 H8 0.020
X98 plan-2 H9 0.020
X98 plan-2 H10 0.020
X98 plan-2 H11 0.020
X98 plan-3 C14 0.020
X98 plan-3 C5 0.020
X98 plan-3 C15 0.020
X98 plan-3 C19 0.020
X98 plan-3 C16 0.020
X98 plan-3 C17 0.020
X98 plan-3 C18 0.020
X98 plan-3 H15 0.020
X98 plan-3 H16 0.020
X98 plan-3 H17 0.020
X98 plan-3 H18 0.020
X98 plan-3 H19 0.020
X98 plan-4 N 0.020
X98 plan-4 C 0.020
X98 plan-4 CA 0.020
X98 plan-4 CD 0.020
X98 plan-5 C3 0.020
X98 plan-5 CA 0.020
X98 plan-5 O1 0.020
X98 plan-5 N1 0.020
X98 plan-6 N1 0.020
X98 plan-6 C3 0.020
X98 plan-6 CD1 0.020
X98 plan-6 CA1 0.020
# ------------------------------------------------------
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