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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
P37 P37 'N-cyclopropyl-3-{[1-(2,4-difluorophe' non-polymer 54 33 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_P37
#
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
P37 F1 F F 0.000 0.000 0.000 0.000
P37 C6 C CR6 0.000 0.564 1.017 0.688
P37 C11 C CR6 0.000 -0.240 1.947 1.339
P37 C10 C CR16 0.000 0.344 2.994 2.040
P37 H10 H H 0.000 -0.280 3.720 2.547
P37 C9 C CR16 0.000 1.719 3.109 2.090
P37 H9 H H 0.000 2.174 3.925 2.638
P37 C8 C CR6 0.000 2.518 2.183 1.441
P37 F2 F F 0.000 3.864 2.298 1.492
P37 C7 C CR16 0.000 1.941 1.138 0.740
P37 H7 H H 0.000 2.567 0.414 0.234
P37 N2 N NR5 0.000 -1.636 1.827 1.287
P37 N3 N NRD5 0.000 -2.430 1.095 2.178
P37 C12 C CR56 0.000 -2.450 2.404 0.364
P37 C13 C CR56 0.000 -3.753 2.026 0.685
P37 C14 C CR15 0.000 -3.683 1.205 1.831
P37 H14 H H 0.000 -4.524 0.746 2.335
P37 N4 N NR6 0.000 -2.219 3.212 -0.718
P37 C18 C CH3 0.000 -0.844 3.601 -1.041
P37 H18B H H 0.000 -0.418 4.111 -0.216
P37 H18A H H 0.000 -0.273 2.734 -1.253
P37 H18 H H 0.000 -0.846 4.238 -1.887
P37 C15 C CR6 0.000 -3.225 3.657 -1.489
P37 O2 O O 0.000 -2.971 4.376 -2.442
P37 C16 C CR16 0.000 -4.555 3.320 -1.227
P37 H16 H H 0.000 -5.347 3.693 -1.865
P37 C17 C CR6 0.000 -4.857 2.506 -0.149
P37 N5 N NH1 0.000 -6.163 2.157 0.133
P37 H211 H H 0.000 -6.846 2.874 0.332
P37 C19 C CR6 0.000 -6.540 0.811 0.142
P37 C20 C CR16 0.000 -5.638 -0.165 -0.254
P37 H20 H H 0.000 -4.640 0.114 -0.570
P37 C23 C CR6 0.000 -7.819 0.451 0.547
P37 C24 C CH3 0.000 -8.798 1.513 0.977
P37 H24B H H 0.000 -8.594 2.413 0.457
P37 H24A H H 0.000 -9.784 1.195 0.756
P37 H24 H H 0.000 -8.706 1.678 2.019
P37 C22 C CR16 0.000 -8.197 -0.880 0.558
P37 H22 H H 0.000 -9.196 -1.154 0.875
P37 C21 C CR16 0.000 -7.306 -1.858 0.167
P37 H21 H H 0.000 -7.606 -2.899 0.179
P37 C5 C CR6 0.000 -6.019 -1.506 -0.243
P37 C1 C C 0.000 -5.064 -2.552 -0.669
P37 O1 O O 0.000 -3.945 -2.244 -1.029
P37 N1 N NH1 0.000 -5.435 -3.848 -0.657
P37 HN1 H H 0.000 -6.364 -4.104 -0.357
P37 C2 C CH1 0.000 -4.489 -4.884 -1.079
P37 H2 H H 0.000 -3.450 -4.566 -1.243
P37 C3 C CH2 0.000 -5.018 -5.994 -1.990
P37 H3A H H 0.000 -4.402 -6.623 -2.637
P37 H3 H H 0.000 -6.073 -6.201 -2.182
P37 C4 C CH2 0.000 -4.694 -6.295 -0.525
P37 H4A H H 0.000 -5.595 -6.646 -0.017
P37 H4 H H 0.000 -3.924 -7.068 -0.472
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
P37 F1 n/a C6 START
P37 C6 F1 C11 .
P37 C11 C6 N2 .
P37 C10 C11 C9 .
P37 H10 C10 . .
P37 C9 C10 C8 .
P37 H9 C9 . .
P37 C8 C9 C7 .
P37 F2 C8 . .
P37 C7 C8 H7 .
P37 H7 C7 . .
P37 N2 C11 C12 .
P37 N3 N2 . .
P37 C12 N2 N4 .
P37 C13 C12 C14 .
P37 C14 C13 H14 .
P37 H14 C14 . .
P37 N4 C12 C15 .
P37 C18 N4 H18 .
P37 H18B C18 . .
P37 H18A C18 . .
P37 H18 C18 . .
P37 C15 N4 C16 .
P37 O2 C15 . .
P37 C16 C15 C17 .
P37 H16 C16 . .
P37 C17 C16 N5 .
P37 N5 C17 C19 .
P37 H211 N5 . .
P37 C19 N5 C23 .
P37 C20 C19 H20 .
P37 H20 C20 . .
P37 C23 C19 C22 .
P37 C24 C23 H24 .
P37 H24B C24 . .
P37 H24A C24 . .
P37 H24 C24 . .
P37 C22 C23 C21 .
P37 H22 C22 . .
P37 C21 C22 C5 .
P37 H21 C21 . .
P37 C5 C21 C1 .
P37 C1 C5 N1 .
P37 O1 C1 . .
P37 N1 C1 C2 .
P37 HN1 N1 . .
P37 C2 N1 C4 .
P37 H2 C2 . .
P37 C3 C2 H3 .
P37 H3A C3 . .
P37 H3 C3 . .
P37 C4 C2 H4 .
P37 H4A C4 . .
P37 H4 C4 . END
P37 N3 C14 . ADD
P37 C4 C3 . ADD
P37 C5 C20 . ADD
P37 C6 C7 . ADD
P37 C13 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
P37 C2 N1 single 1.450 0.020
P37 N1 C1 single 1.330 0.020
P37 HN1 N1 single 1.010 0.020
P37 N3 C14 double 1.350 0.020
P37 N3 N2 single 1.402 0.020
P37 C4 C3 single 1.524 0.020
P37 C4 C2 single 1.524 0.020
P37 H4 C4 single 1.092 0.020
P37 H4A C4 single 1.092 0.020
P37 C5 C20 double 1.390 0.020
P37 C5 C21 single 1.390 0.020
P37 C1 C5 single 1.500 0.020
P37 C6 C7 double 1.390 0.020
P37 C11 C6 single 1.487 0.020
P37 C6 F1 single 1.345 0.020
P37 C7 C8 single 1.390 0.020
P37 H7 C7 single 1.083 0.020
P37 C8 C9 double 1.390 0.020
P37 F2 C8 single 1.345 0.020
P37 C10 C11 double 1.390 0.020
P37 C9 C10 single 1.390 0.020
P37 H10 C10 single 1.083 0.020
P37 C13 C17 single 1.490 0.020
P37 C13 C12 double 1.490 0.020
P37 C14 C13 single 1.440 0.020
P37 C16 C15 single 1.390 0.020
P37 O2 C15 double 1.250 0.020
P37 C15 N4 single 1.410 0.020
P37 N5 C17 single 1.350 0.020
P37 C17 C16 double 1.390 0.020
P37 C20 C19 single 1.390 0.020
P37 H20 C20 single 1.083 0.020
P37 C21 C22 double 1.390 0.020
P37 H21 C21 single 1.083 0.020
P37 C22 C23 single 1.390 0.020
P37 H22 C22 single 1.083 0.020
P37 C24 C23 single 1.506 0.020
P37 H24 C24 single 1.059 0.020
P37 H24A C24 single 1.059 0.020
P37 H24B C24 single 1.059 0.020
P37 C3 C2 single 1.524 0.020
P37 H3 C3 single 1.092 0.020
P37 H3A C3 single 1.092 0.020
P37 H2 C2 single 1.099 0.020
P37 O1 C1 double 1.220 0.020
P37 C23 C19 double 1.487 0.020
P37 C19 N5 single 1.350 0.020
P37 H16 C16 single 1.083 0.020
P37 C18 N4 single 1.465 0.020
P37 N4 C12 single 1.337 0.020
P37 H18 C18 single 1.059 0.020
P37 H18A C18 single 1.059 0.020
P37 H18B C18 single 1.059 0.020
P37 C12 N2 single 1.337 0.020
P37 H14 C14 single 1.083 0.020
P37 N2 C11 single 1.337 0.020
P37 H9 C9 single 1.083 0.020
P37 H211 N5 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
P37 F1 C6 C11 120.000 3.000
P37 F1 C6 C7 120.000 3.000
P37 C11 C6 C7 120.000 3.000
P37 C6 C11 C10 120.000 3.000
P37 C6 C11 N2 132.000 3.000
P37 C10 C11 N2 132.000 3.000
P37 C11 C10 H10 120.000 3.000
P37 C11 C10 C9 120.000 3.000
P37 H10 C10 C9 120.000 3.000
P37 C10 C9 H9 120.000 3.000
P37 C10 C9 C8 120.000 3.000
P37 H9 C9 C8 120.000 3.000
P37 C9 C8 F2 120.000 3.000
P37 C9 C8 C7 120.000 3.000
P37 F2 C8 C7 120.000 3.000
P37 C8 C7 H7 120.000 3.000
P37 C8 C7 C6 120.000 3.000
P37 H7 C7 C6 120.000 3.000
P37 C11 N2 N3 108.000 3.000
P37 C11 N2 C12 108.000 3.000
P37 N3 N2 C12 108.000 3.000
P37 N2 N3 C14 108.000 3.000
P37 N2 C12 C13 108.000 3.000
P37 N2 C12 N4 132.000 3.000
P37 C13 C12 N4 120.000 3.000
P37 C12 C13 C14 120.000 3.000
P37 C12 C13 C17 120.000 3.000
P37 C14 C13 C17 132.000 3.000
P37 C13 C14 H14 108.000 3.000
P37 C13 C14 N3 108.000 3.000
P37 H14 C14 N3 126.000 3.000
P37 C12 N4 C18 120.000 3.000
P37 C12 N4 C15 120.000 3.000
P37 C18 N4 C15 120.000 3.000
P37 N4 C18 H18B 109.470 3.000
P37 N4 C18 H18A 109.470 3.000
P37 N4 C18 H18 109.470 3.000
P37 H18B C18 H18A 109.470 3.000
P37 H18B C18 H18 109.470 3.000
P37 H18A C18 H18 109.470 3.000
P37 N4 C15 O2 120.000 3.000
P37 N4 C15 C16 120.000 3.000
P37 O2 C15 C16 120.000 3.000
P37 C15 C16 H16 120.000 3.000
P37 C15 C16 C17 120.000 3.000
P37 H16 C16 C17 120.000 3.000
P37 C16 C17 N5 120.000 3.000
P37 C16 C17 C13 120.000 3.000
P37 N5 C17 C13 120.000 3.000
P37 C17 N5 H211 120.000 3.000
P37 C17 N5 C19 120.000 3.000
P37 H211 N5 C19 120.000 3.000
P37 N5 C19 C20 120.000 3.000
P37 N5 C19 C23 120.000 3.000
P37 C20 C19 C23 120.000 3.000
P37 C19 C20 H20 120.000 3.000
P37 C19 C20 C5 120.000 3.000
P37 H20 C20 C5 120.000 3.000
P37 C19 C23 C24 120.000 3.000
P37 C19 C23 C22 120.000 3.000
P37 C24 C23 C22 120.000 3.000
P37 C23 C24 H24B 109.470 3.000
P37 C23 C24 H24A 109.470 3.000
P37 C23 C24 H24 109.470 3.000
P37 H24B C24 H24A 109.470 3.000
P37 H24B C24 H24 109.470 3.000
P37 H24A C24 H24 109.470 3.000
P37 C23 C22 H22 120.000 3.000
P37 C23 C22 C21 120.000 3.000
P37 H22 C22 C21 120.000 3.000
P37 C22 C21 H21 120.000 3.000
P37 C22 C21 C5 120.000 3.000
P37 H21 C21 C5 120.000 3.000
P37 C21 C5 C1 120.000 3.000
P37 C21 C5 C20 120.000 3.000
P37 C1 C5 C20 120.000 3.000
P37 C5 C1 O1 120.500 3.000
P37 C5 C1 N1 120.000 3.000
P37 O1 C1 N1 123.000 3.000
P37 C1 N1 HN1 120.000 3.000
P37 C1 N1 C2 121.500 3.000
P37 HN1 N1 C2 118.500 3.000
P37 N1 C2 H2 108.550 3.000
P37 N1 C2 C3 110.000 3.000
P37 N1 C2 C4 110.000 3.000
P37 H2 C2 C3 108.340 3.000
P37 H2 C2 C4 108.340 3.000
P37 C3 C2 C4 60.000 3.000
P37 C2 C3 H3A 109.470 3.000
P37 C2 C3 H3 109.470 3.000
P37 C2 C3 C4 60.000 3.000
P37 H3A C3 H3 107.900 3.000
P37 H3A C3 C4 109.470 3.000
P37 H3 C3 C4 109.470 3.000
P37 C2 C4 H4A 109.470 3.000
P37 C2 C4 H4 109.470 3.000
P37 C2 C4 C3 60.000 3.000
P37 H4A C4 H4 107.900 3.000
P37 H4A C4 C3 109.470 3.000
P37 H4 C4 C3 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
P37 CONST_1 F1 C6 C7 C8 180.000 0.000 0
P37 CONST_2 F1 C6 C11 N2 0.000 0.000 0
P37 CONST_3 C6 C11 C10 C9 0.000 0.000 0
P37 CONST_4 C11 C10 C9 C8 0.000 0.000 0
P37 CONST_5 C10 C9 C8 C7 0.000 0.000 0
P37 CONST_6 C9 C8 C7 C6 0.000 0.000 0
P37 var_1 C6 C11 N2 C12 -91.522 20.000 1
P37 CONST_7 C11 N2 N3 C14 180.000 0.000 0
P37 CONST_8 N2 N3 C14 C13 0.000 0.000 0
P37 CONST_9 C11 N2 C12 N4 0.000 0.000 0
P37 CONST_10 N2 C12 C13 C14 0.000 0.000 0
P37 CONST_11 C12 C13 C17 C16 0.000 0.000 0
P37 CONST_12 C12 C13 C14 N3 0.000 0.000 0
P37 CONST_13 N2 C12 N4 C15 180.000 0.000 0
P37 var_2 C12 N4 C18 H18 -178.790 20.000 1
P37 CONST_14 C12 N4 C15 C16 0.000 0.000 0
P37 CONST_15 N4 C15 C16 C17 0.000 0.000 0
P37 CONST_16 C15 C16 C17 N5 180.000 0.000 0
P37 var_3 C16 C17 N5 C19 120.166 20.000 1
P37 var_4 C17 N5 C19 C23 173.962 20.000 1
P37 CONST_17 N5 C19 C20 C5 180.000 0.000 0
P37 CONST_18 N5 C19 C23 C22 180.000 0.000 0
P37 var_5 C19 C23 C24 H24 -89.982 20.000 1
P37 CONST_19 C19 C23 C22 C21 0.000 0.000 0
P37 CONST_20 C23 C22 C21 C5 0.000 0.000 0
P37 CONST_21 C22 C21 C5 C1 180.000 0.000 0
P37 CONST_22 C21 C5 C20 C19 0.000 0.000 0
P37 var_6 C21 C5 C1 N1 -0.232 20.000 1
P37 CONST_23 C5 C1 N1 C2 180.000 0.000 0
P37 var_7 C1 N1 C2 C4 154.964 20.000 3
P37 var_8 N1 C2 C3 C4 -107.466 20.000 3
P37 var_9 N1 C2 C4 C3 107.509 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
P37 chir_01 C2 N1 C4 C3 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
P37 plan-1 N1 0.020
P37 plan-1 C2 0.020
P37 plan-1 C1 0.020
P37 plan-1 HN1 0.020
P37 plan-2 N3 0.020
P37 plan-2 C14 0.020
P37 plan-2 N2 0.020
P37 plan-2 C13 0.020
P37 plan-2 H14 0.020
P37 plan-2 C12 0.020
P37 plan-2 C11 0.020
P37 plan-2 C15 0.020
P37 plan-2 C17 0.020
P37 plan-2 C16 0.020
P37 plan-2 N4 0.020
P37 plan-2 O2 0.020
P37 plan-2 N5 0.020
P37 plan-2 H16 0.020
P37 plan-2 C18 0.020
P37 plan-2 H211 0.020
P37 plan-3 C5 0.020
P37 plan-3 C20 0.020
P37 plan-3 C21 0.020
P37 plan-3 C1 0.020
P37 plan-3 C22 0.020
P37 plan-3 C23 0.020
P37 plan-3 C19 0.020
P37 plan-3 H20 0.020
P37 plan-3 H21 0.020
P37 plan-3 H22 0.020
P37 plan-3 C24 0.020
P37 plan-3 N5 0.020
P37 plan-3 H211 0.020
P37 plan-4 C6 0.020
P37 plan-4 C7 0.020
P37 plan-4 C11 0.020
P37 plan-4 F1 0.020
P37 plan-4 C8 0.020
P37 plan-4 C10 0.020
P37 plan-4 C9 0.020
P37 plan-4 H7 0.020
P37 plan-4 F2 0.020
P37 plan-4 H10 0.020
P37 plan-4 N2 0.020
P37 plan-4 H9 0.020
P37 plan-5 C1 0.020
P37 plan-5 N1 0.020
P37 plan-5 C5 0.020
P37 plan-5 O1 0.020
P37 plan-5 HN1 0.020
P37 plan-6 N5 0.020
P37 plan-6 C17 0.020
P37 plan-6 C19 0.020
P37 plan-6 H211 0.020
# ------------------------------------------------------
|
