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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
22U 22U 'D-phenylalanyl-N-(3-chlorobenzyl)-L-' non-polymer 51 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_22U
#
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
22U CL1 CL CL 0.000 0.000 0.000 0.000
22U C12 C CR6 0.000 -1.331 1.043 0.392
22U C11 C CR16 0.000 -2.565 0.842 -0.202
22U H11 H H 0.000 -2.701 0.035 -0.911
22U C13 C CR16 0.000 -1.160 2.075 1.296
22U H13 H H 0.000 -0.194 2.233 1.761
22U C14 C CR16 0.000 -2.220 2.905 1.608
22U H14 H H 0.000 -2.087 3.710 2.320
22U C15 C CR16 0.000 -3.451 2.707 1.011
22U H15 H H 0.000 -4.279 3.362 1.249
22U C10 C CR6 0.000 -3.625 1.672 0.110
22U C9 C CH2 0.000 -4.968 1.454 -0.536
22U H9 H H 0.000 -4.828 1.025 -1.531
22U H9A H H 0.000 -5.489 2.410 -0.624
22U N3 N NH1 0.000 -5.763 0.537 0.286
22U HN3 H H 0.000 -5.376 0.162 1.140
22U C8 C C 0.000 -7.009 0.195 -0.098
22U O2 O O 0.000 -7.471 0.645 -1.124
22U C7 C CH1 0.000 -7.825 -0.748 0.748
22U H7 H H 0.000 -7.954 -0.329 1.756
22U C6 C CH2 0.000 -7.125 -2.120 0.835
22U H6 H H 0.000 -6.585 -2.257 1.774
22U H6A H H 0.000 -6.446 -2.298 -0.003
22U C5 C CH2 0.000 -8.307 -3.122 0.765
22U H5 H H 0.000 -8.802 -3.271 1.727
22U H5A H H 0.000 -8.027 -4.091 0.347
22U C4 C CH2 0.000 -9.272 -2.397 -0.206
22U H4A H H 0.000 -10.307 -2.712 -0.057
22U H4 H H 0.000 -8.990 -2.558 -1.249
22U N2 N N 0.000 -9.139 -0.967 0.125
22U C3 C C 0.000 -10.066 -0.017 -0.108
22U O1 O O 0.000 -9.849 1.133 0.209
22U C2 C CH1 0.000 -11.373 -0.385 -0.762
22U H2 H H 0.000 -11.190 -1.117 -1.560
22U N1 N NH2 0.000 -11.990 0.819 -1.335
22U HN1A H H 0.000 -11.560 1.727 -1.202
22U HN1 H H 0.000 -12.849 0.749 -1.868
22U C1 C CH2 0.000 -12.313 -0.992 0.281
22U H1 H H 0.000 -12.565 -0.235 1.027
22U H1A H H 0.000 -11.818 -1.833 0.770
22U C16 C CR6 0.000 -13.571 -1.471 -0.394
22U C21 C CR16 0.000 -14.652 -0.620 -0.527
22U H21 H H 0.000 -14.596 0.391 -0.142
22U C20 C CR16 0.000 -15.806 -1.058 -1.151
22U H20 H H 0.000 -16.650 -0.388 -1.260
22U C19 C CR16 0.000 -15.881 -2.350 -1.634
22U H19 H H 0.000 -16.785 -2.694 -2.121
22U C18 C CR16 0.000 -14.802 -3.204 -1.497
22U H18 H H 0.000 -14.861 -4.217 -1.875
22U C17 C CR16 0.000 -13.647 -2.764 -0.877
22U H17 H H 0.000 -12.802 -3.432 -0.770
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
22U CL1 n/a C12 START
22U C12 CL1 C13 .
22U C11 C12 H11 .
22U H11 C11 . .
22U C13 C12 C14 .
22U H13 C13 . .
22U C14 C13 C15 .
22U H14 C14 . .
22U C15 C14 C10 .
22U H15 C15 . .
22U C10 C15 C9 .
22U C9 C10 N3 .
22U H9 C9 . .
22U H9A C9 . .
22U N3 C9 C8 .
22U HN3 N3 . .
22U C8 N3 C7 .
22U O2 C8 . .
22U C7 C8 N2 .
22U H7 C7 . .
22U C6 C7 C5 .
22U H6 C6 . .
22U H6A C6 . .
22U C5 C6 C4 .
22U H5 C5 . .
22U H5A C5 . .
22U C4 C5 H4 .
22U H4A C4 . .
22U H4 C4 . .
22U N2 C7 C3 .
22U C3 N2 C2 .
22U O1 C3 . .
22U C2 C3 C1 .
22U H2 C2 . .
22U N1 C2 HN1 .
22U HN1A N1 . .
22U HN1 N1 . .
22U C1 C2 C16 .
22U H1 C1 . .
22U H1A C1 . .
22U C16 C1 C21 .
22U C21 C16 C20 .
22U H21 C21 . .
22U C20 C21 C19 .
22U H20 C20 . .
22U C19 C20 C18 .
22U H19 C19 . .
22U C18 C19 C17 .
22U H18 C18 . .
22U C17 C18 H17 .
22U H17 C17 . END
22U N2 C4 . ADD
22U C10 C11 . ADD
22U C16 C17 . 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
22U C1 C2 single 1.524 0.020
22U C16 C1 single 1.511 0.020
22U N1 C2 single 1.450 0.020
22U C2 C3 single 1.500 0.020
22U O1 C3 double 1.220 0.020
22U C3 N2 single 1.330 0.020
22U N2 C4 single 1.455 0.020
22U N2 C7 single 1.455 0.020
22U C4 C5 single 1.524 0.020
22U C5 C6 single 1.524 0.020
22U C6 C7 single 1.524 0.020
22U C7 C8 single 1.500 0.020
22U C8 N3 single 1.330 0.020
22U O2 C8 double 1.220 0.020
22U N3 C9 single 1.450 0.020
22U C9 C10 single 1.511 0.020
22U C10 C11 double 1.390 0.020
22U C10 C15 single 1.390 0.020
22U C11 C12 single 1.390 0.020
22U C13 C12 double 1.390 0.020
22U C12 CL1 single 1.795 0.020
22U C14 C13 single 1.390 0.020
22U C15 C14 double 1.390 0.020
22U C16 C17 double 1.390 0.020
22U C21 C16 single 1.390 0.020
22U C17 C18 single 1.390 0.020
22U C18 C19 double 1.390 0.020
22U C19 C20 single 1.390 0.020
22U C20 C21 double 1.390 0.020
22U H1 C1 single 1.092 0.020
22U H1A C1 single 1.092 0.020
22U HN1 N1 single 1.010 0.020
22U HN1A N1 single 1.010 0.020
22U H2 C2 single 1.099 0.020
22U H4 C4 single 1.092 0.020
22U H4A C4 single 1.092 0.020
22U H5 C5 single 1.092 0.020
22U H5A C5 single 1.092 0.020
22U H6 C6 single 1.092 0.020
22U H6A C6 single 1.092 0.020
22U H7 C7 single 1.099 0.020
22U HN3 N3 single 1.010 0.020
22U H9 C9 single 1.092 0.020
22U H9A C9 single 1.092 0.020
22U H11 C11 single 1.083 0.020
22U H13 C13 single 1.083 0.020
22U H14 C14 single 1.083 0.020
22U H15 C15 single 1.083 0.020
22U H17 C17 single 1.083 0.020
22U H18 C18 single 1.083 0.020
22U H19 C19 single 1.083 0.020
22U H20 C20 single 1.083 0.020
22U H21 C21 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
22U CL1 C12 C11 120.000 3.000
22U CL1 C12 C13 120.000 3.000
22U C11 C12 C13 120.000 3.000
22U C12 C11 H11 120.000 3.000
22U C12 C11 C10 120.000 3.000
22U H11 C11 C10 120.000 3.000
22U C12 C13 H13 120.000 3.000
22U C12 C13 C14 120.000 3.000
22U H13 C13 C14 120.000 3.000
22U C13 C14 H14 120.000 3.000
22U C13 C14 C15 120.000 3.000
22U H14 C14 C15 120.000 3.000
22U C14 C15 H15 120.000 3.000
22U C14 C15 C10 120.000 3.000
22U H15 C15 C10 120.000 3.000
22U C15 C10 C9 120.000 3.000
22U C15 C10 C11 120.000 3.000
22U C9 C10 C11 120.000 3.000
22U C10 C9 H9 109.470 3.000
22U C10 C9 H9A 109.470 3.000
22U C10 C9 N3 109.500 3.000
22U H9 C9 H9A 107.900 3.000
22U H9 C9 N3 109.470 3.000
22U H9A C9 N3 109.470 3.000
22U C9 N3 HN3 118.500 3.000
22U C9 N3 C8 121.500 3.000
22U HN3 N3 C8 120.000 3.000
22U N3 C8 O2 123.000 3.000
22U N3 C8 C7 116.500 3.000
22U O2 C8 C7 120.500 3.000
22U C8 C7 H7 108.810 3.000
22U C8 C7 C6 109.470 3.000
22U C8 C7 N2 111.600 3.000
22U H7 C7 C6 108.340 3.000
22U H7 C7 N2 109.470 3.000
22U C6 C7 N2 105.000 3.000
22U C7 C6 H6 109.470 3.000
22U C7 C6 H6A 109.470 3.000
22U C7 C6 C5 111.000 3.000
22U H6 C6 H6A 107.900 3.000
22U H6 C6 C5 109.470 3.000
22U H6A C6 C5 109.470 3.000
22U C6 C5 H5 109.470 3.000
22U C6 C5 H5A 109.470 3.000
22U C6 C5 C4 111.000 3.000
22U H5 C5 H5A 107.900 3.000
22U H5 C5 C4 109.470 3.000
22U H5A C5 C4 109.470 3.000
22U C5 C4 H4A 109.470 3.000
22U C5 C4 H4 109.470 3.000
22U C5 C4 N2 105.000 3.000
22U H4A C4 H4 107.900 3.000
22U H4A C4 N2 109.470 3.000
22U H4 C4 N2 109.470 3.000
22U C7 N2 C3 121.000 3.000
22U C7 N2 C4 112.000 3.000
22U C3 N2 C4 127.000 3.000
22U N2 C3 O1 123.000 3.000
22U N2 C3 C2 116.500 3.000
22U O1 C3 C2 120.500 3.000
22U C3 C2 H2 108.810 3.000
22U C3 C2 N1 109.470 3.000
22U C3 C2 C1 109.470 3.000
22U H2 C2 N1 109.470 3.000
22U H2 C2 C1 108.340 3.000
22U N1 C2 C1 109.470 3.000
22U C2 N1 HN1A 120.000 3.000
22U C2 N1 HN1 120.000 3.000
22U HN1A N1 HN1 120.000 3.000
22U C2 C1 H1 109.470 3.000
22U C2 C1 H1A 109.470 3.000
22U C2 C1 C16 109.470 3.000
22U H1 C1 H1A 107.900 3.000
22U H1 C1 C16 109.470 3.000
22U H1A C1 C16 109.470 3.000
22U C1 C16 C21 120.000 3.000
22U C1 C16 C17 120.000 3.000
22U C21 C16 C17 120.000 3.000
22U C16 C21 H21 120.000 3.000
22U C16 C21 C20 120.000 3.000
22U H21 C21 C20 120.000 3.000
22U C21 C20 H20 120.000 3.000
22U C21 C20 C19 120.000 3.000
22U H20 C20 C19 120.000 3.000
22U C20 C19 H19 120.000 3.000
22U C20 C19 C18 120.000 3.000
22U H19 C19 C18 120.000 3.000
22U C19 C18 H18 120.000 3.000
22U C19 C18 C17 120.000 3.000
22U H18 C18 C17 120.000 3.000
22U C18 C17 H17 120.000 3.000
22U C18 C17 C16 120.000 3.000
22U H17 C17 C16 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
22U CONST_1 CL1 C12 C11 C10 180.000 0.000 0
22U CONST_2 CL1 C12 C13 C14 180.000 0.000 0
22U CONST_3 C12 C13 C14 C15 0.000 0.000 0
22U CONST_4 C13 C14 C15 C10 0.000 0.000 0
22U CONST_5 C14 C15 C10 C9 180.000 0.000 0
22U CONST_6 C15 C10 C11 C12 0.000 0.000 0
22U var_1 C15 C10 C9 N3 -90.301 20.000 2
22U var_2 C10 C9 N3 C8 179.988 20.000 3
22U CONST_7 C9 N3 C8 C7 180.000 0.000 0
22U var_3 N3 C8 C7 N2 -179.968 20.000 3
22U var_4 C8 C7 C6 C5 -150.000 20.000 3
22U var_5 C7 C6 C5 C4 30.000 20.000 3
22U var_6 C6 C5 C4 N2 -30.000 20.000 3
22U var_7 C8 C7 N2 C3 -60.000 20.000 3
22U var_8 C7 N2 C4 C5 30.000 20.000 1
22U CONST_8 C7 N2 C3 C2 180.000 0.000 0
22U var_9 N2 C3 C2 C1 79.990 20.000 3
22U var_10 C3 C2 N1 HN1 176.073 20.000 1
22U var_11 C3 C2 C1 C16 -174.988 20.000 3
22U var_12 C2 C1 C16 C21 -90.272 20.000 2
22U CONST_9 C1 C16 C17 C18 180.000 0.000 0
22U CONST_10 C1 C16 C21 C20 180.000 0.000 0
22U CONST_11 C16 C21 C20 C19 0.000 0.000 0
22U CONST_12 C21 C20 C19 C18 0.000 0.000 0
22U CONST_13 C20 C19 C18 C17 0.000 0.000 0
22U CONST_14 C19 C18 C17 C16 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
22U chir_01 C2 C1 N1 C3 negativ
22U chir_02 C7 N2 C6 C8 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
22U plan-1 N1 0.020
22U plan-1 C2 0.020
22U plan-1 HN1 0.020
22U plan-1 HN1A 0.020
22U plan-2 C3 0.020
22U plan-2 C2 0.020
22U plan-2 O1 0.020
22U plan-2 N2 0.020
22U plan-3 N2 0.020
22U plan-3 C3 0.020
22U plan-3 C4 0.020
22U plan-3 C7 0.020
22U plan-4 C8 0.020
22U plan-4 C7 0.020
22U plan-4 N3 0.020
22U plan-4 O2 0.020
22U plan-4 HN3 0.020
22U plan-5 N3 0.020
22U plan-5 C8 0.020
22U plan-5 C9 0.020
22U plan-5 HN3 0.020
22U plan-6 C10 0.020
22U plan-6 C9 0.020
22U plan-6 C11 0.020
22U plan-6 C15 0.020
22U plan-6 C12 0.020
22U plan-6 C13 0.020
22U plan-6 C14 0.020
22U plan-6 H11 0.020
22U plan-6 CL1 0.020
22U plan-6 H13 0.020
22U plan-6 H14 0.020
22U plan-6 H15 0.020
22U plan-7 C16 0.020
22U plan-7 C1 0.020
22U plan-7 C17 0.020
22U plan-7 C21 0.020
22U plan-7 C18 0.020
22U plan-7 C19 0.020
22U plan-7 C20 0.020
22U plan-7 H17 0.020
22U plan-7 H18 0.020
22U plan-7 H19 0.020
22U plan-7 H20 0.020
22U plan-7 H21 0.020
# ------------------------------------------------------
|
