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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
21U 21U 'D-leucyl-N-(3-chlorobenzyl)-L-prolin' non-polymer 50 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_21U
#
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
21U CL21 CL CL 0.000 0.000 0.000 0.000
21U C29 C CR6 0.000 -1.366 0.994 0.403
21U C30 C CR16 0.000 -2.582 0.786 -0.226
21U H30 H H 0.000 -2.681 0.005 -0.969
21U C28 C CR16 0.000 -1.240 1.992 1.351
21U H28 H H 0.000 -0.288 2.156 1.843
21U C27 C CR16 0.000 -2.328 2.782 1.672
21U H27 H H 0.000 -2.231 3.562 2.418
21U C26 C CR16 0.000 -3.541 2.578 1.041
21U H26 H H 0.000 -4.391 3.202 1.286
21U C25 C CR6 0.000 -3.668 1.576 0.096
21U C24 C CH2 0.000 -4.993 1.352 -0.589
21U H24 H H 0.000 -4.821 0.966 -1.596
21U H24A H H 0.000 -5.536 2.297 -0.650
21U N23 N NH1 0.000 -5.780 0.383 0.179
21U HN23 H H 0.000 -5.403 -0.016 1.027
21U C7 C C 0.000 -7.008 0.026 -0.246
21U O22 O O 0.000 -7.461 0.505 -1.264
21U C1 C CH1 0.000 -7.818 -0.970 0.544
21U H1 H H 0.000 -7.979 -0.595 1.564
21U C2 C CH2 0.000 -7.085 -2.327 0.591
21U H2 H H 0.000 -6.562 -2.488 1.537
21U H2A H H 0.000 -6.384 -2.454 -0.236
21U C3 C CH2 0.000 -8.240 -3.354 0.455
21U H3 H H 0.000 -8.751 -3.554 1.399
21U H3A H H 0.000 -7.926 -4.298 0.006
21U C4 C CH2 0.000 -9.201 -2.616 -0.508
21U H4A H H 0.000 -10.231 -2.962 -0.395
21U H4 H H 0.000 -8.894 -2.727 -1.550
21U N1 N N 0.000 -9.112 -1.197 -0.117
21U C14 C C 0.000 -10.059 -0.261 -0.333
21U O32 O O 0.000 -9.877 0.880 0.034
21U C15 C CH1 0.000 -11.342 -0.635 -1.030
21U H15 H H 0.000 -11.123 -1.330 -1.852
21U N2 N NH2 0.000 -11.976 0.576 -1.568
21U HN2A H H 0.000 -12.146 0.664 -2.563
21U HN2 H H 0.000 -12.247 1.330 -0.948
21U C16 C CH2 0.000 -12.288 -1.306 -0.033
21U H16 H H 0.000 -12.574 -0.586 0.737
21U H16A H H 0.000 -11.781 -2.153 0.434
21U C12 C CH1 0.000 -13.538 -1.796 -0.766
21U H12 H H 0.000 -13.996 -0.958 -1.309
21U C18 C CH3 0.000 -14.537 -2.355 0.248
21U H18B H H 0.000 -15.403 -2.695 -0.259
21U H18A H H 0.000 -14.096 -3.163 0.772
21U H18 H H 0.000 -14.806 -1.595 0.935
21U C13 C CH3 0.000 -13.149 -2.895 -1.758
21U H13B H H 0.000 -14.014 -3.235 -2.266
21U H13A H H 0.000 -12.457 -2.509 -2.461
21U H13 H H 0.000 -12.707 -3.704 -1.236
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
21U CL21 n/a C29 START
21U C29 CL21 C28 .
21U C30 C29 H30 .
21U H30 C30 . .
21U C28 C29 C27 .
21U H28 C28 . .
21U C27 C28 C26 .
21U H27 C27 . .
21U C26 C27 C25 .
21U H26 C26 . .
21U C25 C26 C24 .
21U C24 C25 N23 .
21U H24 C24 . .
21U H24A C24 . .
21U N23 C24 C7 .
21U HN23 N23 . .
21U C7 N23 C1 .
21U O22 C7 . .
21U C1 C7 N1 .
21U H1 C1 . .
21U C2 C1 C3 .
21U H2 C2 . .
21U H2A C2 . .
21U C3 C2 C4 .
21U H3 C3 . .
21U H3A C3 . .
21U C4 C3 H4 .
21U H4A C4 . .
21U H4 C4 . .
21U N1 C1 C14 .
21U C14 N1 C15 .
21U O32 C14 . .
21U C15 C14 C16 .
21U H15 C15 . .
21U N2 C15 HN2 .
21U HN2A N2 . .
21U HN2 N2 . .
21U C16 C15 C12 .
21U H16 C16 . .
21U H16A C16 . .
21U C12 C16 C13 .
21U H12 C12 . .
21U C18 C12 H18 .
21U H18B C18 . .
21U H18A C18 . .
21U H18 C18 . .
21U C13 C12 H13 .
21U H13B C13 . .
21U H13A C13 . .
21U H13 C13 . END
21U N1 C4 . ADD
21U C25 C30 . 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
21U C16 C15 single 1.524 0.020
21U C12 C16 single 1.524 0.020
21U N2 C15 single 1.450 0.020
21U C15 C14 single 1.500 0.020
21U O32 C14 double 1.220 0.020
21U C14 N1 single 1.330 0.020
21U N1 C4 single 1.455 0.020
21U N1 C1 single 1.455 0.020
21U C4 C3 single 1.524 0.020
21U C3 C2 single 1.524 0.020
21U C2 C1 single 1.524 0.020
21U C1 C7 single 1.500 0.020
21U C7 N23 single 1.330 0.020
21U O22 C7 double 1.220 0.020
21U N23 C24 single 1.450 0.020
21U C24 C25 single 1.511 0.020
21U C25 C30 double 1.390 0.020
21U C25 C26 single 1.390 0.020
21U C30 C29 single 1.390 0.020
21U C28 C29 double 1.390 0.020
21U C29 CL21 single 1.795 0.020
21U C27 C28 single 1.390 0.020
21U C26 C27 double 1.390 0.020
21U C13 C12 single 1.524 0.020
21U C18 C12 single 1.524 0.020
21U H16 C16 single 1.092 0.020
21U H16A C16 single 1.092 0.020
21U HN2 N2 single 1.010 0.020
21U HN2A N2 single 1.010 0.020
21U H15 C15 single 1.099 0.020
21U H4 C4 single 1.092 0.020
21U H4A C4 single 1.092 0.020
21U H3 C3 single 1.092 0.020
21U H3A C3 single 1.092 0.020
21U H2 C2 single 1.092 0.020
21U H2A C2 single 1.092 0.020
21U H1 C1 single 1.099 0.020
21U HN23 N23 single 1.010 0.020
21U H24 C24 single 1.092 0.020
21U H24A C24 single 1.092 0.020
21U H30 C30 single 1.083 0.020
21U H28 C28 single 1.083 0.020
21U H27 C27 single 1.083 0.020
21U H26 C26 single 1.083 0.020
21U H12 C12 single 1.099 0.020
21U H13 C13 single 1.059 0.020
21U H13A C13 single 1.059 0.020
21U H13B C13 single 1.059 0.020
21U H18 C18 single 1.059 0.020
21U H18A C18 single 1.059 0.020
21U H18B C18 single 1.059 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
21U CL21 C29 C30 120.000 3.000
21U CL21 C29 C28 120.000 3.000
21U C30 C29 C28 120.000 3.000
21U C29 C30 H30 120.000 3.000
21U C29 C30 C25 120.000 3.000
21U H30 C30 C25 120.000 3.000
21U C29 C28 H28 120.000 3.000
21U C29 C28 C27 120.000 3.000
21U H28 C28 C27 120.000 3.000
21U C28 C27 H27 120.000 3.000
21U C28 C27 C26 120.000 3.000
21U H27 C27 C26 120.000 3.000
21U C27 C26 H26 120.000 3.000
21U C27 C26 C25 120.000 3.000
21U H26 C26 C25 120.000 3.000
21U C26 C25 C24 120.000 3.000
21U C26 C25 C30 120.000 3.000
21U C24 C25 C30 120.000 3.000
21U C25 C24 H24 109.470 3.000
21U C25 C24 H24A 109.470 3.000
21U C25 C24 N23 109.500 3.000
21U H24 C24 H24A 107.900 3.000
21U H24 C24 N23 109.470 3.000
21U H24A C24 N23 109.470 3.000
21U C24 N23 HN23 118.500 3.000
21U C24 N23 C7 121.500 3.000
21U HN23 N23 C7 120.000 3.000
21U N23 C7 O22 123.000 3.000
21U N23 C7 C1 116.500 3.000
21U O22 C7 C1 120.500 3.000
21U C7 C1 H1 108.810 3.000
21U C7 C1 C2 109.470 3.000
21U C7 C1 N1 111.600 3.000
21U H1 C1 C2 108.340 3.000
21U H1 C1 N1 109.470 3.000
21U C2 C1 N1 105.000 3.000
21U C1 C2 H2 109.470 3.000
21U C1 C2 H2A 109.470 3.000
21U C1 C2 C3 111.000 3.000
21U H2 C2 H2A 107.900 3.000
21U H2 C2 C3 109.470 3.000
21U H2A C2 C3 109.470 3.000
21U C2 C3 H3 109.470 3.000
21U C2 C3 H3A 109.470 3.000
21U C2 C3 C4 111.000 3.000
21U H3 C3 H3A 107.900 3.000
21U H3 C3 C4 109.470 3.000
21U H3A C3 C4 109.470 3.000
21U C3 C4 H4A 109.470 3.000
21U C3 C4 H4 109.470 3.000
21U C3 C4 N1 105.000 3.000
21U H4A C4 H4 107.900 3.000
21U H4A C4 N1 109.470 3.000
21U H4 C4 N1 109.470 3.000
21U C1 N1 C14 121.000 3.000
21U C1 N1 C4 112.000 3.000
21U C14 N1 C4 127.000 3.000
21U N1 C14 O32 123.000 3.000
21U N1 C14 C15 116.500 3.000
21U O32 C14 C15 120.500 3.000
21U C14 C15 H15 108.810 3.000
21U C14 C15 N2 109.470 3.000
21U C14 C15 C16 109.470 3.000
21U H15 C15 N2 109.470 3.000
21U H15 C15 C16 108.340 3.000
21U N2 C15 C16 109.470 3.000
21U C15 N2 HN2A 120.000 3.000
21U C15 N2 HN2 120.000 3.000
21U HN2A N2 HN2 120.000 3.000
21U C15 C16 H16 109.470 3.000
21U C15 C16 H16A 109.470 3.000
21U C15 C16 C12 111.000 3.000
21U H16 C16 H16A 107.900 3.000
21U H16 C16 C12 109.470 3.000
21U H16A C16 C12 109.470 3.000
21U C16 C12 H12 108.340 3.000
21U C16 C12 C18 111.000 3.000
21U C16 C12 C13 111.000 3.000
21U H12 C12 C18 108.340 3.000
21U H12 C12 C13 108.340 3.000
21U C18 C12 C13 111.000 3.000
21U C12 C18 H18B 109.470 3.000
21U C12 C18 H18A 109.470 3.000
21U C12 C18 H18 109.470 3.000
21U H18B C18 H18A 109.470 3.000
21U H18B C18 H18 109.470 3.000
21U H18A C18 H18 109.470 3.000
21U C12 C13 H13B 109.470 3.000
21U C12 C13 H13A 109.470 3.000
21U C12 C13 H13 109.470 3.000
21U H13B C13 H13A 109.470 3.000
21U H13B C13 H13 109.470 3.000
21U H13A C13 H13 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
21U CONST_1 CL21 C29 C30 C25 180.000 0.000 0
21U CONST_2 CL21 C29 C28 C27 180.000 0.000 0
21U CONST_3 C29 C28 C27 C26 0.000 0.000 0
21U CONST_4 C28 C27 C26 C25 0.000 0.000 0
21U CONST_5 C27 C26 C25 C24 180.000 0.000 0
21U CONST_6 C26 C25 C30 C29 0.000 0.000 0
21U var_1 C26 C25 C24 N23 -90.290 20.000 2
21U var_2 C25 C24 N23 C7 -179.992 20.000 3
21U CONST_7 C24 N23 C7 C1 180.000 0.000 0
21U var_3 N23 C7 C1 N1 -179.948 20.000 3
21U var_4 C7 C1 C2 C3 -150.000 20.000 3
21U var_5 C1 C2 C3 C4 30.000 20.000 3
21U var_6 C2 C3 C4 N1 -30.000 20.000 3
21U var_7 C7 C1 N1 C14 -60.000 20.000 3
21U var_8 C1 N1 C4 C3 30.000 20.000 1
21U CONST_8 C1 N1 C14 C15 180.000 0.000 0
21U var_9 N1 C14 C15 C16 79.980 20.000 3
21U var_10 C14 C15 N2 HN2 -60.006 20.000 1
21U var_11 C14 C15 C16 C12 -174.980 20.000 3
21U var_12 C15 C16 C12 C13 64.983 20.000 3
21U var_13 C16 C12 C18 H18 59.974 20.000 3
21U var_14 C16 C12 C13 H13 59.998 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
21U chir_01 C15 C16 N2 C14 negativ
21U chir_02 C1 N1 C2 C7 negativ
21U chir_03 C12 C16 C13 C18 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
21U plan-1 N2 0.020
21U plan-1 C15 0.020
21U plan-1 HN2 0.020
21U plan-1 HN2A 0.020
21U plan-2 C14 0.020
21U plan-2 C15 0.020
21U plan-2 O32 0.020
21U plan-2 N1 0.020
21U plan-3 N1 0.020
21U plan-3 C14 0.020
21U plan-3 C4 0.020
21U plan-3 C1 0.020
21U plan-4 C7 0.020
21U plan-4 C1 0.020
21U plan-4 N23 0.020
21U plan-4 O22 0.020
21U plan-4 HN23 0.020
21U plan-5 N23 0.020
21U plan-5 C7 0.020
21U plan-5 C24 0.020
21U plan-5 HN23 0.020
21U plan-6 C25 0.020
21U plan-6 C24 0.020
21U plan-6 C30 0.020
21U plan-6 C26 0.020
21U plan-6 C29 0.020
21U plan-6 C28 0.020
21U plan-6 C27 0.020
21U plan-6 H30 0.020
21U plan-6 CL21 0.020
21U plan-6 H28 0.020
21U plan-6 H27 0.020
21U plan-6 H26 0.020
# ------------------------------------------------------
|
