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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
287 287 '4-{[5-(methoxycarbamoyl)-2-methylphe' non-polymer 60 34 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_287
#
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
287 O33 O O 0.000 0.000 0.000 0.000
287 C20 C C 0.000 -0.589 -1.046 -0.195
287 N30 N NH1 0.000 0.103 -2.193 -0.334
287 H30 H H 0.000 -0.386 -3.062 -0.495
287 C25 C CH1 0.000 1.565 -2.181 -0.251
287 H25 H H 0.000 1.950 -1.249 -0.687
287 C23 C CH3 0.000 1.994 -2.273 1.215
287 H233 H H 0.000 3.052 -2.264 1.276
287 H232 H H 0.000 1.604 -1.446 1.751
287 H231 H H 0.000 1.625 -3.172 1.637
287 C12 C CR6 0.000 2.122 -3.358 -1.011
287 C5 C CR16 0.000 3.261 -3.208 -1.779
287 H5 H H 0.000 3.754 -2.246 -1.835
287 C2 C CR16 0.000 3.772 -4.287 -2.476
287 H2 H H 0.000 4.664 -4.170 -3.078
287 C6 C CR16 0.000 1.489 -4.585 -0.945
287 H6 H H 0.000 0.593 -4.701 -0.348
287 C3 C CR16 0.000 2.000 -5.665 -1.641
287 H3 H H 0.000 1.505 -6.626 -1.588
287 C1 C CR16 0.000 3.143 -5.516 -2.405
287 H1 H H 0.000 3.545 -6.363 -2.947
287 C11 C CR5 0.000 -2.062 -1.058 -0.279
287 C14 C CR5 0.000 -2.916 0.056 -0.152
287 C22 C CH3 0.000 -2.500 1.485 0.092
287 H223 H H 0.000 -3.213 1.958 0.716
287 H222 H H 0.000 -1.552 1.501 0.564
287 H221 H H 0.000 -2.443 1.999 -0.832
287 C16 C CR56 0.000 -4.203 -0.411 -0.296
287 N28 N NR56 0.000 -4.145 -1.776 -0.510
287 C9 C CR15 0.000 -2.863 -2.167 -0.494
287 H9 H H 0.000 -2.512 -3.183 -0.628
287 N26 N NRD6 0.000 -5.351 -2.472 -0.684
287 C17 C CR16 0.000 -6.487 -1.834 -0.641
287 H17 H H 0.000 -7.406 -2.393 -0.772
287 N27 N NRD6 0.000 -6.559 -0.519 -0.441
287 C18 C CR6 0.000 -5.473 0.216 -0.268
287 N29 N NH1 0.000 -5.577 1.577 -0.062
287 H29 H H 0.000 -4.744 2.146 -0.022
287 C15 C CR6 0.000 -6.835 2.168 0.090
287 C13 C CR6 0.000 -6.997 3.528 -0.145
287 C21 C CH3 0.000 -5.815 4.364 -0.565
287 H213 H H 0.000 -5.135 3.764 -1.112
287 H212 H H 0.000 -6.147 5.165 -1.173
287 H211 H H 0.000 -5.333 4.751 0.295
287 C7 C CR16 0.000 -8.239 4.116 0.004
287 H7 H H 0.000 -8.359 5.176 -0.181
287 C8 C CR16 0.000 -7.921 1.396 0.475
287 H8 H H 0.000 -7.797 0.336 0.658
287 C10 C CR6 0.000 -9.174 1.990 0.625
287 C4 C CR16 0.000 -9.327 3.357 0.386
287 H4 H H 0.000 -10.298 3.822 0.501
287 C19 C C 0.000 -10.337 1.174 1.036
287 O32 O O 0.000 -10.202 -0.016 1.243
287 N31 N NH1 0.000 -11.547 1.750 1.180
287 H31 H H 0.000 -11.659 2.739 1.007
287 O34 O O2 0.000 -12.660 0.970 1.574
287 C24 C CH3 0.000 -13.878 1.709 1.688
287 H243 H H 0.000 -13.762 2.474 2.412
287 H242 H H 0.000 -14.117 2.144 0.752
287 H241 H H 0.000 -14.660 1.059 1.984
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
287 O33 n/a C20 START
287 C20 O33 C11 .
287 N30 C20 C25 .
287 H30 N30 . .
287 C25 N30 C12 .
287 H25 C25 . .
287 C23 C25 H231 .
287 H233 C23 . .
287 H232 C23 . .
287 H231 C23 . .
287 C12 C25 C6 .
287 C5 C12 C2 .
287 H5 C5 . .
287 C2 C5 H2 .
287 H2 C2 . .
287 C6 C12 C3 .
287 H6 C6 . .
287 C3 C6 C1 .
287 H3 C3 . .
287 C1 C3 H1 .
287 H1 C1 . .
287 C11 C20 C14 .
287 C14 C11 C16 .
287 C22 C14 H221 .
287 H223 C22 . .
287 H222 C22 . .
287 H221 C22 . .
287 C16 C14 N28 .
287 N28 C16 N26 .
287 C9 N28 H9 .
287 H9 C9 . .
287 N26 N28 C17 .
287 C17 N26 N27 .
287 H17 C17 . .
287 N27 C17 C18 .
287 C18 N27 N29 .
287 N29 C18 C15 .
287 H29 N29 . .
287 C15 N29 C8 .
287 C13 C15 C7 .
287 C21 C13 H211 .
287 H213 C21 . .
287 H212 C21 . .
287 H211 C21 . .
287 C7 C13 H7 .
287 H7 C7 . .
287 C8 C15 C10 .
287 H8 C8 . .
287 C10 C8 C19 .
287 C4 C10 H4 .
287 H4 C4 . .
287 C19 C10 N31 .
287 O32 C19 . .
287 N31 C19 O34 .
287 H31 N31 . .
287 O34 N31 C24 .
287 C24 O34 H241 .
287 H243 C24 . .
287 H242 C24 . .
287 H241 C24 . END
287 C1 C2 . ADD
287 C4 C7 . ADD
287 C9 C11 . ADD
287 C16 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
287 C24 O34 single 1.426 0.020
287 O34 N31 single 1.335 0.020
287 N31 C19 single 1.330 0.020
287 O32 C19 double 1.220 0.020
287 C19 C10 single 1.500 0.020
287 C4 C10 double 1.390 0.020
287 C4 C7 single 1.390 0.020
287 C10 C8 single 1.390 0.020
287 C7 C13 double 1.390 0.020
287 C8 C15 double 1.390 0.020
287 C13 C15 single 1.487 0.020
287 C21 C13 single 1.506 0.020
287 C15 N29 single 1.350 0.020
287 N29 C18 single 1.350 0.020
287 C18 N27 double 1.350 0.020
287 C16 C18 single 1.490 0.020
287 N27 C17 single 1.337 0.020
287 C22 C14 single 1.506 0.020
287 C16 C14 double 1.490 0.020
287 N28 C16 single 1.337 0.020
287 C17 N26 double 1.337 0.020
287 C14 C11 single 1.490 0.020
287 N26 N28 single 1.400 0.020
287 C9 N28 single 1.337 0.020
287 C9 C11 double 1.387 0.020
287 C11 C20 single 1.490 0.020
287 C20 O33 double 1.220 0.020
287 N30 C20 single 1.330 0.020
287 C25 N30 single 1.450 0.020
287 C23 C25 single 1.524 0.020
287 C12 C25 single 1.480 0.020
287 C5 C12 double 1.390 0.020
287 C6 C12 single 1.390 0.020
287 C2 C5 single 1.390 0.020
287 C3 C6 double 1.390 0.020
287 C1 C2 double 1.390 0.020
287 C1 C3 single 1.390 0.020
287 H1 C1 single 1.083 0.020
287 H2 C2 single 1.083 0.020
287 H3 C3 single 1.083 0.020
287 H4 C4 single 1.083 0.020
287 H5 C5 single 1.083 0.020
287 H6 C6 single 1.083 0.020
287 H7 C7 single 1.083 0.020
287 H8 C8 single 1.083 0.020
287 H9 C9 single 1.083 0.020
287 H17 C17 single 1.083 0.020
287 H211 C21 single 1.059 0.020
287 H212 C21 single 1.059 0.020
287 H213 C21 single 1.059 0.020
287 H221 C22 single 1.059 0.020
287 H222 C22 single 1.059 0.020
287 H223 C22 single 1.059 0.020
287 H231 C23 single 1.059 0.020
287 H232 C23 single 1.059 0.020
287 H233 C23 single 1.059 0.020
287 H241 C24 single 1.059 0.020
287 H242 C24 single 1.059 0.020
287 H243 C24 single 1.059 0.020
287 H25 C25 single 1.099 0.020
287 H29 N29 single 1.010 0.020
287 H30 N30 single 1.010 0.020
287 H31 N31 single 1.010 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
287 O33 C20 N30 123.000 3.000
287 O33 C20 C11 120.500 3.000
287 N30 C20 C11 120.000 3.000
287 C20 N30 H30 120.000 3.000
287 C20 N30 C25 121.500 3.000
287 H30 N30 C25 118.500 3.000
287 N30 C25 H25 108.550 3.000
287 N30 C25 C23 110.000 3.000
287 N30 C25 C12 109.470 3.000
287 H25 C25 C23 108.340 3.000
287 H25 C25 C12 109.470 3.000
287 C23 C25 C12 109.470 3.000
287 C25 C23 H233 109.470 3.000
287 C25 C23 H232 109.470 3.000
287 C25 C23 H231 109.470 3.000
287 H233 C23 H232 109.470 3.000
287 H233 C23 H231 109.470 3.000
287 H232 C23 H231 109.470 3.000
287 C25 C12 C5 120.000 3.000
287 C25 C12 C6 120.000 3.000
287 C5 C12 C6 120.000 3.000
287 C12 C5 H5 120.000 3.000
287 C12 C5 C2 120.000 3.000
287 H5 C5 C2 120.000 3.000
287 C5 C2 H2 120.000 3.000
287 C5 C2 C1 120.000 3.000
287 H2 C2 C1 120.000 3.000
287 C12 C6 H6 120.000 3.000
287 C12 C6 C3 120.000 3.000
287 H6 C6 C3 120.000 3.000
287 C6 C3 H3 120.000 3.000
287 C6 C3 C1 120.000 3.000
287 H3 C3 C1 120.000 3.000
287 C3 C1 H1 120.000 3.000
287 C3 C1 C2 120.000 3.000
287 H1 C1 C2 120.000 3.000
287 C20 C11 C14 117.000 3.000
287 C20 C11 C9 126.000 3.000
287 C14 C11 C9 108.000 3.000
287 C11 C14 C22 126.000 3.000
287 C11 C14 C16 108.000 3.000
287 C22 C14 C16 108.000 3.000
287 C14 C22 H223 109.470 3.000
287 C14 C22 H222 109.470 3.000
287 C14 C22 H221 109.470 3.000
287 H223 C22 H222 109.470 3.000
287 H223 C22 H221 109.470 3.000
287 H222 C22 H221 109.470 3.000
287 C14 C16 N28 108.000 3.000
287 C14 C16 C18 132.000 3.000
287 N28 C16 C18 120.000 3.000
287 C16 N28 C9 108.000 3.000
287 C16 N28 N26 120.000 3.000
287 C9 N28 N26 120.000 3.000
287 N28 C9 H9 108.000 3.000
287 N28 C9 C11 108.000 3.000
287 H9 C9 C11 126.000 3.000
287 N28 N26 C17 120.000 3.000
287 N26 C17 H17 120.000 3.000
287 N26 C17 N27 120.000 3.000
287 H17 C17 N27 120.000 3.000
287 C17 N27 C18 120.000 3.000
287 N27 C18 N29 120.000 3.000
287 N27 C18 C16 120.000 3.000
287 N29 C18 C16 120.000 3.000
287 C18 N29 H29 120.000 3.000
287 C18 N29 C15 120.000 3.000
287 H29 N29 C15 120.000 3.000
287 N29 C15 C13 120.000 3.000
287 N29 C15 C8 120.000 3.000
287 C13 C15 C8 120.000 3.000
287 C15 C13 C21 120.000 3.000
287 C15 C13 C7 120.000 3.000
287 C21 C13 C7 120.000 3.000
287 C13 C21 H213 109.470 3.000
287 C13 C21 H212 109.470 3.000
287 C13 C21 H211 109.470 3.000
287 H213 C21 H212 109.470 3.000
287 H213 C21 H211 109.470 3.000
287 H212 C21 H211 109.470 3.000
287 C13 C7 H7 120.000 3.000
287 C13 C7 C4 120.000 3.000
287 H7 C7 C4 120.000 3.000
287 C15 C8 H8 120.000 3.000
287 C15 C8 C10 120.000 3.000
287 H8 C8 C10 120.000 3.000
287 C8 C10 C4 120.000 3.000
287 C8 C10 C19 120.000 3.000
287 C4 C10 C19 120.000 3.000
287 C10 C4 H4 120.000 3.000
287 C10 C4 C7 120.000 3.000
287 H4 C4 C7 120.000 3.000
287 C10 C19 O32 120.500 3.000
287 C10 C19 N31 120.000 3.000
287 O32 C19 N31 123.000 3.000
287 C19 N31 H31 120.000 3.000
287 C19 N31 O34 120.000 3.000
287 H31 N31 O34 120.000 3.000
287 N31 O34 C24 120.000 3.000
287 O34 C24 H243 109.470 3.000
287 O34 C24 H242 109.470 3.000
287 O34 C24 H241 109.470 3.000
287 H243 C24 H242 109.470 3.000
287 H243 C24 H241 109.470 3.000
287 H242 C24 H241 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
287 CONST_1 O33 C20 N30 C25 0.000 0.000 0
287 var_1 C20 N30 C25 C12 -154.963 20.000 3
287 var_2 N30 C25 C23 H231 60.002 20.000 3
287 var_3 N30 C25 C12 C6 -39.674 20.000 1
287 CONST_2 C25 C12 C5 C2 180.000 0.000 0
287 CONST_3 C12 C5 C2 C1 0.000 0.000 0
287 CONST_4 C25 C12 C6 C3 180.000 0.000 0
287 CONST_5 C12 C6 C3 C1 0.000 0.000 0
287 CONST_6 C6 C3 C1 C2 0.000 0.000 0
287 CONST_7 C3 C1 C2 C5 0.000 0.000 0
287 var_4 O33 C20 C11 C14 -0.030 20.000 1
287 CONST_8 C20 C11 C14 C16 180.000 0.000 0
287 var_5 C11 C14 C22 H221 95.643 20.000 1
287 CONST_9 C11 C14 C16 N28 0.000 0.000 0
287 CONST_10 C14 C16 C18 N27 180.000 0.000 0
287 CONST_11 C14 C16 N28 N26 180.000 0.000 0
287 CONST_12 C16 N28 C9 C11 0.000 0.000 0
287 CONST_13 N28 C9 C11 C20 180.000 0.000 0
287 CONST_14 C16 N28 N26 C17 0.000 0.000 0
287 CONST_15 N28 N26 C17 N27 0.000 0.000 0
287 CONST_16 N26 C17 N27 C18 0.000 0.000 0
287 CONST_17 C17 N27 C18 N29 180.000 0.000 0
287 var_6 N27 C18 N29 C15 5.992 20.000 1
287 var_7 C18 N29 C15 C8 21.337 20.000 1
287 CONST_18 N29 C15 C13 C7 180.000 0.000 0
287 var_8 C15 C13 C21 H211 -90.035 20.000 1
287 CONST_19 C15 C13 C7 C4 0.000 0.000 0
287 CONST_20 N29 C15 C8 C10 180.000 0.000 0
287 CONST_21 C15 C8 C10 C19 180.000 0.000 0
287 CONST_22 C8 C10 C4 C7 0.000 0.000 0
287 CONST_23 C10 C4 C7 C13 0.000 0.000 0
287 var_9 C8 C10 C19 N31 -179.958 20.000 1
287 CONST_24 C10 C19 N31 O34 180.000 0.000 0
287 var_10 C19 N31 O34 C24 179.972 20.000 1
287 var_11 N31 O34 C24 H241 179.954 20.000 1
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
287 chir_01 C25 C12 C23 N30 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
287 plan-1 C1 0.020
287 plan-1 C2 0.020
287 plan-1 C3 0.020
287 plan-1 H1 0.020
287 plan-1 C5 0.020
287 plan-1 C6 0.020
287 plan-1 C12 0.020
287 plan-1 H2 0.020
287 plan-1 H3 0.020
287 plan-1 H5 0.020
287 plan-1 H6 0.020
287 plan-1 C25 0.020
287 plan-2 C4 0.020
287 plan-2 C7 0.020
287 plan-2 C10 0.020
287 plan-2 H4 0.020
287 plan-2 C8 0.020
287 plan-2 C13 0.020
287 plan-2 C15 0.020
287 plan-2 H7 0.020
287 plan-2 H8 0.020
287 plan-2 C19 0.020
287 plan-2 C21 0.020
287 plan-2 N29 0.020
287 plan-2 H29 0.020
287 plan-3 C9 0.020
287 plan-3 C11 0.020
287 plan-3 N28 0.020
287 plan-3 H9 0.020
287 plan-3 C14 0.020
287 plan-3 C20 0.020
287 plan-3 C16 0.020
287 plan-3 C22 0.020
287 plan-3 C18 0.020
287 plan-3 C17 0.020
287 plan-3 N26 0.020
287 plan-3 N27 0.020
287 plan-3 H17 0.020
287 plan-3 N29 0.020
287 plan-3 H29 0.020
287 plan-4 C19 0.020
287 plan-4 C10 0.020
287 plan-4 N31 0.020
287 plan-4 O32 0.020
287 plan-4 H31 0.020
287 plan-5 C20 0.020
287 plan-5 C11 0.020
287 plan-5 N30 0.020
287 plan-5 O33 0.020
287 plan-5 H30 0.020
287 plan-6 N29 0.020
287 plan-6 C15 0.020
287 plan-6 C18 0.020
287 plan-6 H29 0.020
287 plan-7 N30 0.020
287 plan-7 C20 0.020
287 plan-7 C25 0.020
287 plan-7 H30 0.020
287 plan-8 N31 0.020
287 plan-8 C19 0.020
287 plan-8 O34 0.020
287 plan-8 H31 0.020
# ------------------------------------------------------
|
