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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
39P 39P '4-{[5-(isoxazol-3-ylcarbamoyl)-2-met' non-polymer 55 32 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_39P
#
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
39P O25 O O 0.000 0.000 0.000 0.000
39P C24 C C 0.000 0.059 -1.184 -0.263
39P N26 N NH1 0.000 1.254 -1.765 -0.494
39P HN26 H H 0.000 1.303 -2.750 -0.713
39P C27 C CR5 0.000 2.421 -1.005 -0.431
39P C31 C CR15 0.000 2.522 0.382 -0.138
39P H31 H H 0.000 1.721 1.077 0.081
39P C30 C CR15 0.000 3.850 0.632 -0.198
39P H30 H H 0.000 4.337 1.583 -0.027
39P O29 O O2 0.000 4.446 -0.529 -0.510
39P N28 N NRD5 0.000 3.643 -1.424 -0.636
39P C22 C CR6 0.000 -1.179 -1.990 -0.330
39P C21 C CR16 0.000 -1.113 -3.352 -0.632
39P H21 H H 0.000 -0.154 -3.819 -0.818
39P C20 C CR16 0.000 -2.270 -4.102 -0.692
39P H20 H H 0.000 -2.216 -5.158 -0.927
39P C19 C CR6 0.000 -3.496 -3.510 -0.455
39P C32 C CH3 0.000 -4.754 -4.336 -0.524
39P H32B H H 0.000 -4.536 -5.335 -0.248
39P H32A H H 0.000 -5.476 -3.936 0.140
39P H32 H H 0.000 -5.135 -4.318 -1.512
39P C23 C CR16 0.000 -2.416 -1.391 -0.097
39P H23 H H 0.000 -2.474 -0.333 0.128
39P C18 C CR6 0.000 -3.572 -2.155 -0.155
39P N17 N NH1 0.000 -4.815 -1.561 0.083
39P HN17 H H 0.000 -5.571 -2.109 0.469
39P C5 C CR6 0.000 -5.010 -0.226 -0.210
39P N4 N NRD6 0.000 -4.002 0.521 -0.627
39P C3 C CR16 0.000 -4.162 1.811 -0.917
39P H3 H H 0.000 -3.305 2.381 -1.255
39P N2 N NRD6 0.000 -5.314 2.413 -0.808
39P C6 C CR56 0.000 -6.292 0.360 -0.067
39P C7 C CR5 0.000 -7.514 -0.129 0.334
39P C16 C CH3 0.000 -7.821 -1.541 0.759
39P H16B H H 0.000 -8.850 -1.740 0.606
39P H16A H H 0.000 -7.242 -2.217 0.186
39P H16 H H 0.000 -7.588 -1.659 1.786
39P C8 C CR5 0.000 -8.425 0.947 0.267
39P C9 C CR15 0.000 -7.720 2.054 -0.178
39P H9 H H 0.000 -8.134 3.041 -0.342
39P N1 N NR56 0.000 -6.442 1.701 -0.372
39P C10 C C 0.000 -9.859 0.900 0.603
39P O11 O O 0.000 -10.363 -0.141 0.981
39P N12 N NH1 0.000 -10.614 2.011 0.493
39P HN12 H H 0.000 -10.196 2.876 0.180
39P C13 C CH2 0.000 -12.040 1.965 0.827
39P H13 H H 0.000 -12.159 1.667 1.871
39P H13A H H 0.000 -12.541 1.240 0.183
39P C14 C CH2 0.000 -12.658 3.349 0.616
39P H14 H H 0.000 -12.538 3.646 -0.427
39P H14A H H 0.000 -12.155 4.074 1.260
39P C15 C CH3 0.000 -14.147 3.300 0.966
39P H15B H H 0.000 -14.579 4.258 0.822
39P H15A H H 0.000 -14.637 2.597 0.342
39P H15 H H 0.000 -14.266 3.012 1.979
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
39P O25 n/a C24 START
39P C24 O25 C22 .
39P N26 C24 C27 .
39P HN26 N26 . .
39P C27 N26 C31 .
39P C31 C27 C30 .
39P H31 C31 . .
39P C30 C31 O29 .
39P H30 C30 . .
39P O29 C30 N28 .
39P N28 O29 . .
39P C22 C24 C23 .
39P C21 C22 C20 .
39P H21 C21 . .
39P C20 C21 C19 .
39P H20 C20 . .
39P C19 C20 C32 .
39P C32 C19 H32 .
39P H32B C32 . .
39P H32A C32 . .
39P H32 C32 . .
39P C23 C22 C18 .
39P H23 C23 . .
39P C18 C23 N17 .
39P N17 C18 C5 .
39P HN17 N17 . .
39P C5 N17 C6 .
39P N4 C5 C3 .
39P C3 N4 N2 .
39P H3 C3 . .
39P N2 C3 . .
39P C6 C5 C7 .
39P C7 C6 C8 .
39P C16 C7 H16 .
39P H16B C16 . .
39P H16A C16 . .
39P H16 C16 . .
39P C8 C7 C10 .
39P C9 C8 N1 .
39P H9 C9 . .
39P N1 C9 . .
39P C10 C8 N12 .
39P O11 C10 . .
39P N12 C10 C13 .
39P HN12 N12 . .
39P C13 N12 C14 .
39P H13 C13 . .
39P H13A C13 . .
39P C14 C13 C15 .
39P H14 C14 . .
39P H14A C14 . .
39P C15 C14 H15 .
39P H15B C15 . .
39P H15A C15 . .
39P H15 C15 . END
39P N1 N2 . ADD
39P N1 C6 . ADD
39P C18 C19 . ADD
39P C27 N28 . 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
39P N1 C9 single 1.337 0.020
39P N1 N2 single 1.400 0.020
39P N1 C6 single 1.337 0.020
39P N2 C3 double 1.337 0.020
39P C3 N4 single 1.337 0.020
39P H3 C3 single 1.083 0.020
39P N4 C5 double 1.350 0.020
39P C6 C5 single 1.490 0.020
39P C5 N17 single 1.350 0.020
39P C7 C6 double 1.490 0.020
39P C8 C7 single 1.490 0.020
39P C16 C7 single 1.506 0.020
39P C10 C8 single 1.490 0.020
39P C9 C8 double 1.387 0.020
39P H9 C9 single 1.083 0.020
39P N12 C10 single 1.330 0.020
39P O11 C10 double 1.220 0.020
39P C13 N12 single 1.450 0.020
39P HN12 N12 single 1.010 0.020
39P C14 C13 single 1.524 0.020
39P H13 C13 single 1.092 0.020
39P H13A C13 single 1.092 0.020
39P C15 C14 single 1.513 0.020
39P H14 C14 single 1.092 0.020
39P H14A C14 single 1.092 0.020
39P H15 C15 single 1.059 0.020
39P H15A C15 single 1.059 0.020
39P H15B C15 single 1.059 0.020
39P H16 C16 single 1.059 0.020
39P H16A C16 single 1.059 0.020
39P H16B C16 single 1.059 0.020
39P N17 C18 single 1.350 0.020
39P HN17 N17 single 1.010 0.020
39P C18 C19 double 1.487 0.020
39P C18 C23 single 1.390 0.020
39P C32 C19 single 1.506 0.020
39P C19 C20 single 1.390 0.020
39P C20 C21 double 1.390 0.020
39P H20 C20 single 1.083 0.020
39P C21 C22 single 1.390 0.020
39P H21 C21 single 1.083 0.020
39P C23 C22 double 1.390 0.020
39P C22 C24 single 1.500 0.020
39P H23 C23 single 1.083 0.020
39P C24 O25 double 1.220 0.020
39P N26 C24 single 1.330 0.020
39P C27 N26 single 1.350 0.020
39P HN26 N26 single 1.010 0.020
39P C31 C27 single 1.387 0.020
39P C27 N28 double 1.350 0.020
39P N28 O29 single 1.337 0.020
39P O29 C30 single 1.380 0.020
39P C30 C31 double 1.380 0.020
39P H30 C30 single 1.083 0.020
39P H31 C31 single 1.083 0.020
39P H32 C32 single 1.059 0.020
39P H32A C32 single 1.059 0.020
39P H32B C32 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
39P O25 C24 N26 123.000 3.000
39P O25 C24 C22 120.500 3.000
39P N26 C24 C22 120.000 3.000
39P C24 N26 HN26 120.000 3.000
39P C24 N26 C27 120.000 3.000
39P HN26 N26 C27 120.000 3.000
39P N26 C27 C31 126.000 3.000
39P N26 C27 N28 108.000 3.000
39P C31 C27 N28 108.000 3.000
39P C27 C31 H31 126.000 3.000
39P C27 C31 C30 108.000 3.000
39P H31 C31 C30 126.000 3.000
39P C31 C30 H30 126.000 3.000
39P C31 C30 O29 108.000 3.000
39P H30 C30 O29 126.000 3.000
39P C30 O29 N28 120.000 3.000
39P O29 N28 C27 108.000 3.000
39P C24 C22 C21 120.000 3.000
39P C24 C22 C23 120.000 3.000
39P C21 C22 C23 120.000 3.000
39P C22 C21 H21 120.000 3.000
39P C22 C21 C20 120.000 3.000
39P H21 C21 C20 120.000 3.000
39P C21 C20 H20 120.000 3.000
39P C21 C20 C19 120.000 3.000
39P H20 C20 C19 120.000 3.000
39P C20 C19 C32 120.000 3.000
39P C20 C19 C18 120.000 3.000
39P C32 C19 C18 120.000 3.000
39P C19 C32 H32B 109.470 3.000
39P C19 C32 H32A 109.470 3.000
39P C19 C32 H32 109.470 3.000
39P H32B C32 H32A 109.470 3.000
39P H32B C32 H32 109.470 3.000
39P H32A C32 H32 109.470 3.000
39P C22 C23 H23 120.000 3.000
39P C22 C23 C18 120.000 3.000
39P H23 C23 C18 120.000 3.000
39P C23 C18 N17 120.000 3.000
39P C23 C18 C19 120.000 3.000
39P N17 C18 C19 120.000 3.000
39P C18 N17 HN17 120.000 3.000
39P C18 N17 C5 120.000 3.000
39P HN17 N17 C5 120.000 3.000
39P N17 C5 N4 120.000 3.000
39P N17 C5 C6 120.000 3.000
39P N4 C5 C6 120.000 3.000
39P C5 N4 C3 120.000 3.000
39P N4 C3 H3 120.000 3.000
39P N4 C3 N2 120.000 3.000
39P H3 C3 N2 120.000 3.000
39P C3 N2 N1 120.000 3.000
39P C5 C6 C7 132.000 3.000
39P C5 C6 N1 120.000 3.000
39P C7 C6 N1 108.000 3.000
39P C6 C7 C16 108.000 3.000
39P C6 C7 C8 108.000 3.000
39P C16 C7 C8 126.000 3.000
39P C7 C16 H16B 109.470 3.000
39P C7 C16 H16A 109.470 3.000
39P C7 C16 H16 109.470 3.000
39P H16B C16 H16A 109.470 3.000
39P H16B C16 H16 109.470 3.000
39P H16A C16 H16 109.470 3.000
39P C7 C8 C9 108.000 3.000
39P C7 C8 C10 117.000 3.000
39P C9 C8 C10 126.000 3.000
39P C8 C9 H9 126.000 3.000
39P C8 C9 N1 108.000 3.000
39P H9 C9 N1 108.000 3.000
39P C9 N1 N2 120.000 3.000
39P C9 N1 C6 108.000 3.000
39P N2 N1 C6 120.000 3.000
39P C8 C10 O11 120.500 3.000
39P C8 C10 N12 120.000 3.000
39P O11 C10 N12 123.000 3.000
39P C10 N12 HN12 120.000 3.000
39P C10 N12 C13 121.500 3.000
39P HN12 N12 C13 118.500 3.000
39P N12 C13 H13 109.470 3.000
39P N12 C13 H13A 109.470 3.000
39P N12 C13 C14 112.000 3.000
39P H13 C13 H13A 107.900 3.000
39P H13 C13 C14 109.470 3.000
39P H13A C13 C14 109.470 3.000
39P C13 C14 H14 109.470 3.000
39P C13 C14 H14A 109.470 3.000
39P C13 C14 C15 111.000 3.000
39P H14 C14 H14A 107.900 3.000
39P H14 C14 C15 109.470 3.000
39P H14A C14 C15 109.470 3.000
39P C14 C15 H15B 109.470 3.000
39P C14 C15 H15A 109.470 3.000
39P C14 C15 H15 109.470 3.000
39P H15B C15 H15A 109.470 3.000
39P H15B C15 H15 109.470 3.000
39P 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
39P CONST_1 O25 C24 N26 C27 0.000 0.000 0
39P var_1 C24 N26 C27 C31 -0.027 20.000 1
39P CONST_2 N26 C27 N28 O29 180.000 0.000 0
39P CONST_3 N26 C27 C31 C30 180.000 0.000 0
39P CONST_4 C27 C31 C30 O29 0.000 0.000 0
39P CONST_5 C31 C30 O29 N28 0.000 0.000 0
39P CONST_6 C30 O29 N28 C27 0.000 0.000 0
39P var_2 O25 C24 C22 C23 0.299 20.000 1
39P CONST_7 C24 C22 C21 C20 180.000 0.000 0
39P CONST_8 C22 C21 C20 C19 0.000 0.000 0
39P CONST_9 C21 C20 C19 C32 180.000 0.000 0
39P var_3 C20 C19 C32 H32 -90.040 20.000 1
39P CONST_10 C24 C22 C23 C18 180.000 0.000 0
39P CONST_11 C22 C23 C18 N17 180.000 0.000 0
39P CONST_12 C23 C18 C19 C20 0.000 0.000 0
39P var_4 C23 C18 N17 C5 28.959 20.000 1
39P var_5 C18 N17 C5 C6 175.235 20.000 1
39P CONST_13 N17 C5 N4 C3 180.000 0.000 0
39P CONST_14 C5 N4 C3 N2 0.000 0.000 0
39P CONST_15 N4 C3 N2 N1 0.000 0.000 0
39P CONST_16 N17 C5 C6 C7 0.000 0.000 0
39P CONST_17 C5 C6 C7 C8 180.000 0.000 0
39P var_6 C6 C7 C16 H16 84.478 20.000 1
39P CONST_18 C6 C7 C8 C10 180.000 0.000 0
39P CONST_19 C7 C8 C9 N1 0.000 0.000 0
39P CONST_20 C8 C9 N1 N2 180.000 0.000 0
39P CONST_21 C9 N1 N2 C3 180.000 0.000 0
39P CONST_22 C9 N1 C6 C5 180.000 0.000 0
39P var_7 C7 C8 C10 N12 179.985 20.000 1
39P CONST_23 C8 C10 N12 C13 180.000 0.000 0
39P var_8 C10 N12 C13 C14 -179.958 20.000 3
39P var_9 N12 C13 C14 C15 -179.974 20.000 3
39P var_10 C13 C14 C15 H15 59.984 20.000 3
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
39P plan-1 N1 0.020
39P plan-1 N2 0.020
39P plan-1 C6 0.020
39P plan-1 C9 0.020
39P plan-1 C7 0.020
39P plan-1 C8 0.020
39P plan-1 C3 0.020
39P plan-1 N4 0.020
39P plan-1 C5 0.020
39P plan-1 H3 0.020
39P plan-1 N17 0.020
39P plan-1 C16 0.020
39P plan-1 C10 0.020
39P plan-1 H9 0.020
39P plan-1 HN17 0.020
39P plan-2 C10 0.020
39P plan-2 C8 0.020
39P plan-2 O11 0.020
39P plan-2 N12 0.020
39P plan-2 HN12 0.020
39P plan-3 N12 0.020
39P plan-3 C10 0.020
39P plan-3 C13 0.020
39P plan-3 HN12 0.020
39P plan-4 N17 0.020
39P plan-4 C5 0.020
39P plan-4 C18 0.020
39P plan-4 HN17 0.020
39P plan-5 C18 0.020
39P plan-5 N17 0.020
39P plan-5 C19 0.020
39P plan-5 C23 0.020
39P plan-5 C20 0.020
39P plan-5 C21 0.020
39P plan-5 C22 0.020
39P plan-5 C32 0.020
39P plan-5 H20 0.020
39P plan-5 H21 0.020
39P plan-5 C24 0.020
39P plan-5 H23 0.020
39P plan-5 HN17 0.020
39P plan-6 C24 0.020
39P plan-6 C22 0.020
39P plan-6 O25 0.020
39P plan-6 N26 0.020
39P plan-6 HN26 0.020
39P plan-7 N26 0.020
39P plan-7 C24 0.020
39P plan-7 C27 0.020
39P plan-7 HN26 0.020
39P plan-8 C27 0.020
39P plan-8 N26 0.020
39P plan-8 N28 0.020
39P plan-8 C31 0.020
39P plan-8 O29 0.020
39P plan-8 C30 0.020
39P plan-8 H30 0.020
39P plan-8 H31 0.020
39P plan-8 HN26 0.020
# ------------------------------------------------------
|
