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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
23U 23U 'beta-phenyl-D-phenylalanyl-N-(3-chlo' non-polymer 61 33 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_23U
#
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
23U O22 O O 0.000 0.000 0.000 0.000
23U C15 C C 0.000 -0.889 -0.528 0.635
23U N23 N NH1 0.000 -0.929 -0.395 1.976
23U HN23 H H 0.000 -1.669 -0.834 2.505
23U C16 C CH2 0.000 0.101 0.387 2.665
23U H16 H H 0.000 0.085 1.414 2.296
23U H16A H H 0.000 1.081 -0.053 2.472
23U C17 C CR6 0.000 -0.172 0.379 4.147
23U C22 C CR16 0.000 -0.962 1.364 4.710
23U H22 H H 0.000 -1.381 2.144 4.086
23U C21 C CR6 0.000 -1.216 1.354 6.070
23U CL1 CL CL 0.000 -2.214 2.586 6.777
23U C20 C CR16 0.000 -0.671 0.363 6.867
23U H20 H H 0.000 -0.866 0.356 7.933
23U C19 C CR16 0.000 0.123 -0.617 6.305
23U H19 H H 0.000 0.551 -1.392 6.929
23U C18 C CR16 0.000 0.373 -0.610 4.945
23U H18 H H 0.000 0.995 -1.379 4.505
23U C14 C CH1 0.000 -1.947 -1.332 -0.075
23U H14 H H 0.000 -2.940 -0.906 0.129
23U C13 C CH2 0.000 -1.899 -2.801 0.398
23U H13 H H 0.000 -2.674 -3.031 1.133
23U H13A H H 0.000 -0.923 -3.080 0.800
23U C12 C CH2 0.000 -2.170 -3.595 -0.907
23U H12 H H 0.000 -3.231 -3.669 -1.154
23U H12A H H 0.000 -1.728 -4.594 -0.902
23U C11 C CH2 0.000 -1.452 -2.717 -1.962
23U H11A H H 0.000 -1.872 -2.861 -2.960
23U H11 H H 0.000 -0.378 -2.913 -1.987
23U N1 N N 0.000 -1.690 -1.330 -1.522
23U C10 C C 0.000 -1.670 -0.241 -2.315
23U O32 O O 0.000 -1.880 0.857 -1.843
23U C9 C CH1 0.000 -1.385 -0.386 -3.788
23U H9 H H 0.000 -0.592 -1.132 -3.936
23U N2 N NH2 0.000 -0.948 0.907 -4.332
23U HN2A H H 0.000 -0.095 0.972 -4.874
23U HN2 H H 0.000 -1.498 1.743 -4.169
23U C8 C CH1 0.000 -2.655 -0.840 -4.510
23U H8 H H 0.000 -3.034 -1.759 -4.042
23U C7 C CR6 0.000 -2.340 -1.108 -5.960
23U C27 C CR16 0.000 -1.657 -0.165 -6.705
23U H27 H H 0.000 -1.352 0.769 -6.248
23U C26 C CR16 0.000 -1.364 -0.413 -8.033
23U H26 H H 0.000 -0.823 0.323 -8.614
23U C25 C CR16 0.000 -1.762 -1.600 -8.618
23U H25 H H 0.000 -1.536 -1.792 -9.660
23U C24 C CR16 0.000 -2.449 -2.541 -7.874
23U H24 H H 0.000 -2.760 -3.472 -8.333
23U C23 C CR16 0.000 -2.738 -2.295 -6.545
23U H23 H H 0.000 -3.277 -3.033 -5.963
23U C1 C CR6 0.000 -3.700 0.240 -4.416
23U C6 C CR16 0.000 -4.848 0.029 -3.673
23U H6 H H 0.000 -4.992 -0.911 -3.154
23U C5 C CR16 0.000 -5.811 1.018 -3.592
23U H5 H H 0.000 -6.710 0.851 -3.013
23U C4 C CR16 0.000 -5.626 2.218 -4.251
23U H4 H H 0.000 -6.380 2.993 -4.186
23U C3 C CR16 0.000 -4.478 2.430 -4.993
23U H3 H H 0.000 -4.333 3.371 -5.509
23U C2 C CR16 0.000 -3.516 1.441 -5.075
23U H2 H H 0.000 -2.617 1.607 -5.656
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
23U O22 n/a C15 START
23U C15 O22 C14 .
23U N23 C15 C16 .
23U HN23 N23 . .
23U C16 N23 C17 .
23U H16 C16 . .
23U H16A C16 . .
23U C17 C16 C22 .
23U C22 C17 C21 .
23U H22 C22 . .
23U C21 C22 C20 .
23U CL1 C21 . .
23U C20 C21 C19 .
23U H20 C20 . .
23U C19 C20 C18 .
23U H19 C19 . .
23U C18 C19 H18 .
23U H18 C18 . .
23U C14 C15 N1 .
23U H14 C14 . .
23U C13 C14 C12 .
23U H13 C13 . .
23U H13A C13 . .
23U C12 C13 C11 .
23U H12 C12 . .
23U H12A C12 . .
23U C11 C12 H11 .
23U H11A C11 . .
23U H11 C11 . .
23U N1 C14 C10 .
23U C10 N1 C9 .
23U O32 C10 . .
23U C9 C10 C8 .
23U H9 C9 . .
23U N2 C9 HN2 .
23U HN2A N2 . .
23U HN2 N2 . .
23U C8 C9 C1 .
23U H8 C8 . .
23U C7 C8 C27 .
23U C27 C7 C26 .
23U H27 C27 . .
23U C26 C27 C25 .
23U H26 C26 . .
23U C25 C26 C24 .
23U H25 C25 . .
23U C24 C25 C23 .
23U H24 C24 . .
23U C23 C24 H23 .
23U H23 C23 . .
23U C1 C8 C6 .
23U C6 C1 C5 .
23U H6 C6 . .
23U C5 C6 C4 .
23U H5 C5 . .
23U C4 C5 C3 .
23U H4 C4 . .
23U C3 C4 C2 .
23U H3 C3 . .
23U C2 C3 H2 .
23U H2 C2 . END
23U C1 C2 . ADD
23U C7 C23 . ADD
23U N1 C11 . ADD
23U C17 C18 . 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
23U C1 C2 double 1.390 0.020
23U C6 C1 single 1.390 0.020
23U C1 C8 single 1.480 0.020
23U C2 C3 single 1.390 0.020
23U C3 C4 double 1.390 0.020
23U C4 C5 single 1.390 0.020
23U C5 C6 double 1.390 0.020
23U C7 C8 single 1.480 0.020
23U C7 C23 double 1.390 0.020
23U C27 C7 single 1.390 0.020
23U C8 C9 single 1.524 0.020
23U N2 C9 single 1.450 0.020
23U C9 C10 single 1.500 0.020
23U O32 C10 double 1.220 0.020
23U C10 N1 single 1.330 0.020
23U N1 C11 single 1.455 0.020
23U N1 C14 single 1.455 0.020
23U C11 C12 single 1.524 0.020
23U C12 C13 single 1.524 0.020
23U C13 C14 single 1.524 0.020
23U C14 C15 single 1.500 0.020
23U N23 C15 single 1.330 0.020
23U C15 O22 double 1.220 0.020
23U C16 N23 single 1.450 0.020
23U C17 C16 single 1.511 0.020
23U C17 C18 double 1.390 0.020
23U C22 C17 single 1.390 0.020
23U C18 C19 single 1.390 0.020
23U C19 C20 double 1.390 0.020
23U C20 C21 single 1.390 0.020
23U C21 C22 double 1.390 0.020
23U CL1 C21 single 1.795 0.020
23U C23 C24 single 1.390 0.020
23U C24 C25 double 1.390 0.020
23U C25 C26 single 1.390 0.020
23U C26 C27 double 1.390 0.020
23U H2 C2 single 1.083 0.020
23U H3 C3 single 1.083 0.020
23U H4 C4 single 1.083 0.020
23U H5 C5 single 1.083 0.020
23U H6 C6 single 1.083 0.020
23U H8 C8 single 1.099 0.020
23U H9 C9 single 1.099 0.020
23U HN2 N2 single 1.010 0.020
23U HN2A N2 single 1.010 0.020
23U H11 C11 single 1.092 0.020
23U H11A C11 single 1.092 0.020
23U H12 C12 single 1.092 0.020
23U H12A C12 single 1.092 0.020
23U H13 C13 single 1.092 0.020
23U H13A C13 single 1.092 0.020
23U H14 C14 single 1.099 0.020
23U HN23 N23 single 1.010 0.020
23U H16 C16 single 1.092 0.020
23U H16A C16 single 1.092 0.020
23U H18 C18 single 1.083 0.020
23U H19 C19 single 1.083 0.020
23U H20 C20 single 1.083 0.020
23U H22 C22 single 1.083 0.020
23U H23 C23 single 1.083 0.020
23U H24 C24 single 1.083 0.020
23U H25 C25 single 1.083 0.020
23U H26 C26 single 1.083 0.020
23U H27 C27 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
23U O22 C15 N23 123.000 3.000
23U O22 C15 C14 120.500 3.000
23U N23 C15 C14 116.500 3.000
23U C15 N23 HN23 120.000 3.000
23U C15 N23 C16 121.500 3.000
23U HN23 N23 C16 118.500 3.000
23U N23 C16 H16 109.470 3.000
23U N23 C16 H16A 109.470 3.000
23U N23 C16 C17 109.500 3.000
23U H16 C16 H16A 107.900 3.000
23U H16 C16 C17 109.470 3.000
23U H16A C16 C17 109.470 3.000
23U C16 C17 C22 120.000 3.000
23U C16 C17 C18 120.000 3.000
23U C22 C17 C18 120.000 3.000
23U C17 C22 H22 120.000 3.000
23U C17 C22 C21 120.000 3.000
23U H22 C22 C21 120.000 3.000
23U C22 C21 CL1 120.000 3.000
23U C22 C21 C20 120.000 3.000
23U CL1 C21 C20 120.000 3.000
23U C21 C20 H20 120.000 3.000
23U C21 C20 C19 120.000 3.000
23U H20 C20 C19 120.000 3.000
23U C20 C19 H19 120.000 3.000
23U C20 C19 C18 120.000 3.000
23U H19 C19 C18 120.000 3.000
23U C19 C18 H18 120.000 3.000
23U C19 C18 C17 120.000 3.000
23U H18 C18 C17 120.000 3.000
23U C15 C14 H14 108.810 3.000
23U C15 C14 C13 109.470 3.000
23U C15 C14 N1 111.600 3.000
23U H14 C14 C13 108.340 3.000
23U H14 C14 N1 109.470 3.000
23U C13 C14 N1 105.000 3.000
23U C14 C13 H13 109.470 3.000
23U C14 C13 H13A 109.470 3.000
23U C14 C13 C12 111.000 3.000
23U H13 C13 H13A 107.900 3.000
23U H13 C13 C12 109.470 3.000
23U H13A C13 C12 109.470 3.000
23U C13 C12 H12 109.470 3.000
23U C13 C12 H12A 109.470 3.000
23U C13 C12 C11 111.000 3.000
23U H12 C12 H12A 107.900 3.000
23U H12 C12 C11 109.470 3.000
23U H12A C12 C11 109.470 3.000
23U C12 C11 H11A 109.470 3.000
23U C12 C11 H11 109.470 3.000
23U C12 C11 N1 105.000 3.000
23U H11A C11 H11 107.900 3.000
23U H11A C11 N1 109.470 3.000
23U H11 C11 N1 109.470 3.000
23U C14 N1 C10 121.000 3.000
23U C14 N1 C11 112.000 3.000
23U C10 N1 C11 127.000 3.000
23U N1 C10 O32 123.000 3.000
23U N1 C10 C9 116.500 3.000
23U O32 C10 C9 120.500 3.000
23U C10 C9 H9 108.810 3.000
23U C10 C9 N2 109.470 3.000
23U C10 C9 C8 109.470 3.000
23U H9 C9 N2 109.470 3.000
23U H9 C9 C8 108.340 3.000
23U N2 C9 C8 109.470 3.000
23U C9 N2 HN2A 120.000 3.000
23U C9 N2 HN2 120.000 3.000
23U HN2A N2 HN2 120.000 3.000
23U C9 C8 H8 108.340 3.000
23U C9 C8 C7 109.470 3.000
23U C9 C8 C1 109.470 3.000
23U H8 C8 C7 109.470 3.000
23U H8 C8 C1 109.470 3.000
23U C7 C8 C1 109.500 3.000
23U C8 C7 C27 120.000 3.000
23U C8 C7 C23 120.000 3.000
23U C27 C7 C23 120.000 3.000
23U C7 C27 H27 120.000 3.000
23U C7 C27 C26 120.000 3.000
23U H27 C27 C26 120.000 3.000
23U C27 C26 H26 120.000 3.000
23U C27 C26 C25 120.000 3.000
23U H26 C26 C25 120.000 3.000
23U C26 C25 H25 120.000 3.000
23U C26 C25 C24 120.000 3.000
23U H25 C25 C24 120.000 3.000
23U C25 C24 H24 120.000 3.000
23U C25 C24 C23 120.000 3.000
23U H24 C24 C23 120.000 3.000
23U C24 C23 H23 120.000 3.000
23U C24 C23 C7 120.000 3.000
23U H23 C23 C7 120.000 3.000
23U C8 C1 C6 120.000 3.000
23U C8 C1 C2 120.000 3.000
23U C6 C1 C2 120.000 3.000
23U C1 C6 H6 120.000 3.000
23U C1 C6 C5 120.000 3.000
23U H6 C6 C5 120.000 3.000
23U C6 C5 H5 120.000 3.000
23U C6 C5 C4 120.000 3.000
23U H5 C5 C4 120.000 3.000
23U C5 C4 H4 120.000 3.000
23U C5 C4 C3 120.000 3.000
23U H4 C4 C3 120.000 3.000
23U C4 C3 H3 120.000 3.000
23U C4 C3 C2 120.000 3.000
23U H3 C3 C2 120.000 3.000
23U C3 C2 H2 120.000 3.000
23U C3 C2 C1 120.000 3.000
23U H2 C2 C1 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
23U CONST_1 O22 C15 N23 C16 0.000 0.000 0
23U var_1 C15 N23 C16 C17 179.979 20.000 3
23U var_2 N23 C16 C17 C22 -90.260 20.000 2
23U CONST_2 C16 C17 C18 C19 180.000 0.000 0
23U CONST_3 C16 C17 C22 C21 180.000 0.000 0
23U CONST_4 C17 C22 C21 C20 0.000 0.000 0
23U CONST_5 C22 C21 C20 C19 0.000 0.000 0
23U CONST_6 C21 C20 C19 C18 0.000 0.000 0
23U CONST_7 C20 C19 C18 C17 0.000 0.000 0
23U var_3 O22 C15 C14 N1 -0.055 20.000 3
23U var_4 C15 C14 C13 C12 -150.000 20.000 3
23U var_5 C14 C13 C12 C11 30.000 20.000 3
23U var_6 C13 C12 C11 N1 -30.000 20.000 3
23U var_7 C15 C14 N1 C10 -60.000 20.000 3
23U var_8 C14 N1 C11 C12 30.000 20.000 1
23U CONST_8 C14 N1 C10 C9 180.000 0.000 0
23U var_9 N1 C10 C9 C8 80.026 20.000 3
23U var_10 C10 C9 N2 HN2 -51.400 20.000 1
23U var_11 C10 C9 C8 C1 65.218 20.000 3
23U var_12 C9 C8 C7 C27 -50.004 20.000 1
23U CONST_9 C8 C7 C23 C24 180.000 0.000 0
23U CONST_10 C8 C7 C27 C26 180.000 0.000 0
23U CONST_11 C7 C27 C26 C25 0.000 0.000 0
23U CONST_12 C27 C26 C25 C24 0.000 0.000 0
23U CONST_13 C26 C25 C24 C23 0.000 0.000 0
23U CONST_14 C25 C24 C23 C7 0.000 0.000 0
23U var_13 C9 C8 C1 C6 -112.605 20.000 1
23U CONST_15 C8 C1 C2 C3 180.000 0.000 0
23U CONST_16 C8 C1 C6 C5 180.000 0.000 0
23U CONST_17 C1 C6 C5 C4 0.000 0.000 0
23U CONST_18 C6 C5 C4 C3 0.000 0.000 0
23U CONST_19 C5 C4 C3 C2 0.000 0.000 0
23U CONST_20 C4 C3 C2 C1 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
23U chir_01 C8 C1 C7 C9 negativ
23U chir_02 C9 C8 N2 C10 negativ
23U chir_03 C14 N1 C13 C15 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
23U plan-1 C1 0.020
23U plan-1 C2 0.020
23U plan-1 C6 0.020
23U plan-1 C8 0.020
23U plan-1 C3 0.020
23U plan-1 C4 0.020
23U plan-1 C5 0.020
23U plan-1 H2 0.020
23U plan-1 H3 0.020
23U plan-1 H4 0.020
23U plan-1 H5 0.020
23U plan-1 H6 0.020
23U plan-2 C7 0.020
23U plan-2 C8 0.020
23U plan-2 C23 0.020
23U plan-2 C27 0.020
23U plan-2 C24 0.020
23U plan-2 C25 0.020
23U plan-2 C26 0.020
23U plan-2 H23 0.020
23U plan-2 H24 0.020
23U plan-2 H25 0.020
23U plan-2 H26 0.020
23U plan-2 H27 0.020
23U plan-3 N2 0.020
23U plan-3 C9 0.020
23U plan-3 HN2 0.020
23U plan-3 HN2A 0.020
23U plan-4 C10 0.020
23U plan-4 C9 0.020
23U plan-4 O32 0.020
23U plan-4 N1 0.020
23U plan-5 N1 0.020
23U plan-5 C10 0.020
23U plan-5 C11 0.020
23U plan-5 C14 0.020
23U plan-6 C15 0.020
23U plan-6 C14 0.020
23U plan-6 N23 0.020
23U plan-6 O22 0.020
23U plan-6 HN23 0.020
23U plan-7 N23 0.020
23U plan-7 C15 0.020
23U plan-7 C16 0.020
23U plan-7 HN23 0.020
23U plan-8 C17 0.020
23U plan-8 C16 0.020
23U plan-8 C18 0.020
23U plan-8 C22 0.020
23U plan-8 C19 0.020
23U plan-8 C20 0.020
23U plan-8 C21 0.020
23U plan-8 H18 0.020
23U plan-8 H19 0.020
23U plan-8 H20 0.020
23U plan-8 CL1 0.020
23U plan-8 H22 0.020
# ------------------------------------------------------
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