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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
38P 38P '4-{[5-(cyclopropylcarbamoyl)-2-methy' non-polymer 56 30 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_38P
#
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
38P O25 O O 0.000 0.000 0.000 0.000
38P C24 C C 0.000 -0.129 -1.161 -0.338
38P N26 N NH1 0.000 0.956 -1.895 -0.653
38P HN26 H H 0.000 0.850 -2.859 -0.933
38P C27 C CH1 0.000 2.291 -1.294 -0.590
38P H27 H H 0.000 2.335 -0.207 -0.434
38P C29 C CH2 0.000 3.409 -2.123 0.044
38P H29 H H 0.000 3.354 -3.192 0.259
38P H29A H H 0.000 4.336 -1.718 0.455
38P C28 C CH2 0.000 3.383 -1.905 -1.470
38P H28A H H 0.000 2.931 -2.584 -2.196
38P H28 H H 0.000 3.913 -1.110 -1.999
38P C22 C CR6 0.000 -1.476 -1.767 -0.401
38P C21 C CR16 0.000 -1.626 -3.100 -0.788
38P H21 H H 0.000 -0.755 -3.691 -1.041
38P C20 C CR16 0.000 -2.885 -3.663 -0.846
38P H20 H H 0.000 -3.000 -4.697 -1.148
38P C19 C CR6 0.000 -3.999 -2.914 -0.522
38P C30 C CH3 0.000 -5.370 -3.537 -0.588
38P H30B H H 0.000 -5.297 -4.573 -0.382
38P H30A H H 0.000 -6.001 -3.078 0.128
38P H30 H H 0.000 -5.775 -3.397 -1.556
38P C23 C CR16 0.000 -2.601 -1.008 -0.079
38P H23 H H 0.000 -2.492 0.029 0.214
38P C18 C CR6 0.000 -3.860 -1.586 -0.136
38P N17 N NH1 0.000 -4.990 -0.830 0.191
38P HN17 H H 0.000 -5.807 -1.284 0.574
38P C5 C CR6 0.000 -4.990 0.534 -0.009
38P N4 N NRD6 0.000 -3.897 1.150 -0.429
38P C3 C CR16 0.000 -3.870 2.466 -0.632
38P H3 H H 0.000 -2.950 2.923 -0.976
38P N2 N NRD6 0.000 -4.911 3.224 -0.431
38P C6 C CR56 0.000 -6.160 1.296 0.236
38P C7 C CR5 0.000 -7.426 0.971 0.667
38P C16 C CH3 0.000 -7.929 -0.407 1.017
38P H16B H H 0.000 -8.982 -0.436 0.907
38P H16A H H 0.000 -7.487 -1.119 0.370
38P H16 H H 0.000 -7.673 -0.633 2.019
38P C8 C CR5 0.000 -8.161 2.173 0.719
38P C9 C CR15 0.000 -7.317 3.187 0.297
38P H9 H H 0.000 -7.583 4.233 0.209
38P N1 N NR56 0.000 -6.117 2.661 0.015
38P C10 C C 0.000 -9.570 2.320 1.126
38P O11 O O 0.000 -10.212 1.343 1.460
38P N12 N NH1 0.000 -10.148 3.537 1.128
38P HN12 H H 0.000 -9.616 4.349 0.850
38P C13 C CH2 0.000 -11.549 3.683 1.532
38P H13 H H 0.000 -11.669 3.332 2.559
38P H13A H H 0.000 -12.182 3.090 0.870
38P C14 C CH2 0.000 -11.954 5.157 1.444
38P H14 H H 0.000 -11.832 5.506 0.417
38P H14A H H 0.000 -11.319 5.748 2.107
38P C15 C CH3 0.000 -13.416 5.309 1.867
38P H15B H H 0.000 -13.537 4.970 2.864
38P H15A H H 0.000 -13.701 6.329 1.808
38P H15 H H 0.000 -14.035 4.736 1.225
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
38P O25 n/a C24 START
38P C24 O25 C22 .
38P N26 C24 C27 .
38P HN26 N26 . .
38P C27 N26 C29 .
38P H27 C27 . .
38P C29 C27 C28 .
38P H29 C29 . .
38P H29A C29 . .
38P C28 C29 H28 .
38P H28A C28 . .
38P H28 C28 . .
38P C22 C24 C23 .
38P C21 C22 C20 .
38P H21 C21 . .
38P C20 C21 C19 .
38P H20 C20 . .
38P C19 C20 C30 .
38P C30 C19 H30 .
38P H30B C30 . .
38P H30A C30 . .
38P H30 C30 . .
38P C23 C22 C18 .
38P H23 C23 . .
38P C18 C23 N17 .
38P N17 C18 C5 .
38P HN17 N17 . .
38P C5 N17 C6 .
38P N4 C5 C3 .
38P C3 N4 N2 .
38P H3 C3 . .
38P N2 C3 . .
38P C6 C5 C7 .
38P C7 C6 C8 .
38P C16 C7 H16 .
38P H16B C16 . .
38P H16A C16 . .
38P H16 C16 . .
38P C8 C7 C10 .
38P C9 C8 N1 .
38P H9 C9 . .
38P N1 C9 . .
38P C10 C8 N12 .
38P O11 C10 . .
38P N12 C10 C13 .
38P HN12 N12 . .
38P C13 N12 C14 .
38P H13 C13 . .
38P H13A C13 . .
38P C14 C13 C15 .
38P H14 C14 . .
38P H14A C14 . .
38P C15 C14 H15 .
38P H15B C15 . .
38P H15A C15 . .
38P H15 C15 . END
38P N1 N2 . ADD
38P N1 C6 . ADD
38P C18 C19 . ADD
38P C27 C28 . 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
38P N1 C6 single 1.337 0.020
38P N1 N2 single 1.400 0.020
38P N1 C9 single 1.337 0.020
38P N2 C3 double 1.337 0.020
38P C3 N4 single 1.337 0.020
38P H3 C3 single 1.083 0.020
38P N4 C5 double 1.350 0.020
38P C5 N17 single 1.350 0.020
38P C6 C5 single 1.490 0.020
38P C7 C6 double 1.490 0.020
38P C16 C7 single 1.506 0.020
38P C8 C7 single 1.490 0.020
38P C10 C8 single 1.490 0.020
38P C9 C8 double 1.387 0.020
38P H9 C9 single 1.083 0.020
38P O11 C10 double 1.220 0.020
38P N12 C10 single 1.330 0.020
38P C13 N12 single 1.450 0.020
38P HN12 N12 single 1.010 0.020
38P C14 C13 single 1.524 0.020
38P H13 C13 single 1.092 0.020
38P H13A C13 single 1.092 0.020
38P C15 C14 single 1.513 0.020
38P H14 C14 single 1.092 0.020
38P H14A C14 single 1.092 0.020
38P H15 C15 single 1.059 0.020
38P H15A C15 single 1.059 0.020
38P H15B C15 single 1.059 0.020
38P H16 C16 single 1.059 0.020
38P H16A C16 single 1.059 0.020
38P H16B C16 single 1.059 0.020
38P N17 C18 single 1.350 0.020
38P HN17 N17 single 1.010 0.020
38P C18 C23 double 1.390 0.020
38P C18 C19 single 1.487 0.020
38P C19 C20 double 1.390 0.020
38P C30 C19 single 1.506 0.020
38P C20 C21 single 1.390 0.020
38P H20 C20 single 1.083 0.020
38P C21 C22 double 1.390 0.020
38P H21 C21 single 1.083 0.020
38P C22 C24 single 1.500 0.020
38P C23 C22 single 1.390 0.020
38P H23 C23 single 1.083 0.020
38P N26 C24 single 1.330 0.020
38P C24 O25 double 1.220 0.020
38P C27 N26 single 1.450 0.020
38P HN26 N26 single 1.010 0.020
38P C29 C27 single 1.524 0.020
38P C27 C28 single 1.524 0.020
38P H27 C27 single 1.099 0.020
38P C28 C29 single 1.524 0.020
38P H28 C28 single 1.092 0.020
38P H28A C28 single 1.092 0.020
38P H29 C29 single 1.092 0.020
38P H29A C29 single 1.092 0.020
38P H30 C30 single 1.059 0.020
38P H30A C30 single 1.059 0.020
38P H30B C30 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
38P O25 C24 N26 123.000 3.000
38P O25 C24 C22 120.500 3.000
38P N26 C24 C22 120.000 3.000
38P C24 N26 HN26 120.000 3.000
38P C24 N26 C27 121.500 3.000
38P HN26 N26 C27 118.500 3.000
38P N26 C27 H27 108.550 3.000
38P N26 C27 C29 110.000 3.000
38P N26 C27 C28 110.000 3.000
38P H27 C27 C29 108.340 3.000
38P H27 C27 C28 108.340 3.000
38P C29 C27 C28 60.000 3.000
38P C27 C29 H29 109.470 3.000
38P C27 C29 H29A 109.470 3.000
38P C27 C29 C28 60.000 3.000
38P H29 C29 H29A 107.900 3.000
38P H29 C29 C28 109.470 3.000
38P H29A C29 C28 109.470 3.000
38P C29 C28 H28A 109.470 3.000
38P C29 C28 H28 109.470 3.000
38P C29 C28 C27 60.000 3.000
38P H28A C28 H28 107.900 3.000
38P H28A C28 C27 109.470 3.000
38P H28 C28 C27 109.470 3.000
38P C24 C22 C21 120.000 3.000
38P C24 C22 C23 120.000 3.000
38P C21 C22 C23 120.000 3.000
38P C22 C21 H21 120.000 3.000
38P C22 C21 C20 120.000 3.000
38P H21 C21 C20 120.000 3.000
38P C21 C20 H20 120.000 3.000
38P C21 C20 C19 120.000 3.000
38P H20 C20 C19 120.000 3.000
38P C20 C19 C30 120.000 3.000
38P C20 C19 C18 120.000 3.000
38P C30 C19 C18 120.000 3.000
38P C19 C30 H30B 109.470 3.000
38P C19 C30 H30A 109.470 3.000
38P C19 C30 H30 109.470 3.000
38P H30B C30 H30A 109.470 3.000
38P H30B C30 H30 109.470 3.000
38P H30A C30 H30 109.470 3.000
38P C22 C23 H23 120.000 3.000
38P C22 C23 C18 120.000 3.000
38P H23 C23 C18 120.000 3.000
38P C23 C18 N17 120.000 3.000
38P C23 C18 C19 120.000 3.000
38P N17 C18 C19 120.000 3.000
38P C18 N17 HN17 120.000 3.000
38P C18 N17 C5 120.000 3.000
38P HN17 N17 C5 120.000 3.000
38P N17 C5 N4 120.000 3.000
38P N17 C5 C6 120.000 3.000
38P N4 C5 C6 120.000 3.000
38P C5 N4 C3 120.000 3.000
38P N4 C3 H3 120.000 3.000
38P N4 C3 N2 120.000 3.000
38P H3 C3 N2 120.000 3.000
38P C3 N2 N1 120.000 3.000
38P C5 C6 C7 132.000 3.000
38P C5 C6 N1 120.000 3.000
38P C7 C6 N1 108.000 3.000
38P C6 C7 C16 108.000 3.000
38P C6 C7 C8 108.000 3.000
38P C16 C7 C8 126.000 3.000
38P C7 C16 H16B 109.470 3.000
38P C7 C16 H16A 109.470 3.000
38P C7 C16 H16 109.470 3.000
38P H16B C16 H16A 109.470 3.000
38P H16B C16 H16 109.470 3.000
38P H16A C16 H16 109.470 3.000
38P C7 C8 C9 108.000 3.000
38P C7 C8 C10 117.000 3.000
38P C9 C8 C10 126.000 3.000
38P C8 C9 H9 126.000 3.000
38P C8 C9 N1 108.000 3.000
38P H9 C9 N1 108.000 3.000
38P C9 N1 N2 120.000 3.000
38P C9 N1 C6 108.000 3.000
38P N2 N1 C6 120.000 3.000
38P C8 C10 O11 120.500 3.000
38P C8 C10 N12 120.000 3.000
38P O11 C10 N12 123.000 3.000
38P C10 N12 HN12 120.000 3.000
38P C10 N12 C13 121.500 3.000
38P HN12 N12 C13 118.500 3.000
38P N12 C13 H13 109.470 3.000
38P N12 C13 H13A 109.470 3.000
38P N12 C13 C14 112.000 3.000
38P H13 C13 H13A 107.900 3.000
38P H13 C13 C14 109.470 3.000
38P H13A C13 C14 109.470 3.000
38P C13 C14 H14 109.470 3.000
38P C13 C14 H14A 109.470 3.000
38P C13 C14 C15 111.000 3.000
38P H14 C14 H14A 107.900 3.000
38P H14 C14 C15 109.470 3.000
38P H14A C14 C15 109.470 3.000
38P C14 C15 H15B 109.470 3.000
38P C14 C15 H15A 109.470 3.000
38P C14 C15 H15 109.470 3.000
38P H15B C15 H15A 109.470 3.000
38P H15B C15 H15 109.470 3.000
38P H15A C15 H15 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
38P CONST_1 O25 C24 N26 C27 0.000 0.000 0
38P var_1 C24 N26 C27 C29 136.404 20.000 3
38P var_2 N26 C27 C28 C29 -107.474 20.000 3
38P var_3 N26 C27 C29 C28 107.515 20.000 3
38P var_4 O25 C24 C22 C23 0.226 20.000 1
38P CONST_2 C24 C22 C21 C20 180.000 0.000 0
38P CONST_3 C22 C21 C20 C19 0.000 0.000 0
38P CONST_4 C21 C20 C19 C30 180.000 0.000 0
38P var_5 C20 C19 C30 H30 -89.958 20.000 1
38P CONST_5 C24 C22 C23 C18 180.000 0.000 0
38P CONST_6 C22 C23 C18 N17 180.000 0.000 0
38P CONST_7 C23 C18 C19 C20 0.000 0.000 0
38P var_6 C23 C18 N17 C5 28.910 20.000 1
38P var_7 C18 N17 C5 C6 175.858 20.000 1
38P CONST_8 N17 C5 N4 C3 180.000 0.000 0
38P CONST_9 C5 N4 C3 N2 0.000 0.000 0
38P CONST_10 N4 C3 N2 N1 0.000 0.000 0
38P CONST_11 N17 C5 C6 C7 0.000 0.000 0
38P CONST_12 C5 C6 C7 C8 180.000 0.000 0
38P var_8 C6 C7 C16 H16 84.359 20.000 1
38P CONST_13 C6 C7 C8 C10 180.000 0.000 0
38P CONST_14 C7 C8 C9 N1 0.000 0.000 0
38P CONST_15 C8 C9 N1 N2 180.000 0.000 0
38P CONST_16 C9 N1 N2 C3 180.000 0.000 0
38P CONST_17 C9 N1 C6 C5 180.000 0.000 0
38P var_9 C7 C8 C10 N12 -179.976 20.000 1
38P CONST_18 C8 C10 N12 C13 180.000 0.000 0
38P var_10 C10 N12 C13 C14 -179.988 20.000 3
38P var_11 N12 C13 C14 C15 179.992 20.000 3
38P var_12 C13 C14 C15 H15 -60.024 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
38P chir_01 C27 N26 C28 C29 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
38P plan-1 N1 0.020
38P plan-1 N2 0.020
38P plan-1 C6 0.020
38P plan-1 C9 0.020
38P plan-1 C7 0.020
38P plan-1 C8 0.020
38P plan-1 C3 0.020
38P plan-1 N4 0.020
38P plan-1 C5 0.020
38P plan-1 H3 0.020
38P plan-1 N17 0.020
38P plan-1 C16 0.020
38P plan-1 C10 0.020
38P plan-1 H9 0.020
38P plan-1 HN17 0.020
38P plan-2 C10 0.020
38P plan-2 C8 0.020
38P plan-2 O11 0.020
38P plan-2 N12 0.020
38P plan-2 HN12 0.020
38P plan-3 N12 0.020
38P plan-3 C10 0.020
38P plan-3 C13 0.020
38P plan-3 HN12 0.020
38P plan-4 N17 0.020
38P plan-4 C5 0.020
38P plan-4 C18 0.020
38P plan-4 HN17 0.020
38P plan-5 C18 0.020
38P plan-5 N17 0.020
38P plan-5 C19 0.020
38P plan-5 C23 0.020
38P plan-5 C20 0.020
38P plan-5 C21 0.020
38P plan-5 C22 0.020
38P plan-5 C30 0.020
38P plan-5 H20 0.020
38P plan-5 H21 0.020
38P plan-5 C24 0.020
38P plan-5 H23 0.020
38P plan-5 HN17 0.020
38P plan-6 C24 0.020
38P plan-6 C22 0.020
38P plan-6 O25 0.020
38P plan-6 N26 0.020
38P plan-6 HN26 0.020
38P plan-7 N26 0.020
38P plan-7 C24 0.020
38P plan-7 C27 0.020
38P plan-7 HN26 0.020
# ------------------------------------------------------
|
