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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
M37 M37 '"1-[2-(aminomethyl)phenyl]-N-(3-fluo' non-polymer 56 37 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_M37
#
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
M37 O5 O OS 0.000 0.000 0.000 0.000
M37 S1 S ST 0.000 0.665 1.255 -0.044
M37 O4 O OS 0.000 1.959 1.467 0.502
M37 N2 N NH2 0.000 -0.340 2.343 0.696
M37 HN2A H H 0.000 -0.543 2.272 1.692
M37 HN2 H H 0.000 -0.771 3.099 0.167
M37 C21 C CR6 0.000 0.762 1.706 -1.745
M37 C24 C CR16 0.000 1.978 2.054 -2.300
M37 H24 H H 0.000 2.872 2.052 -1.688
M37 C26 C CR16 0.000 2.057 2.403 -3.635
M37 H26 H H 0.000 3.013 2.670 -4.067
M37 C23 C CR16 0.000 0.918 2.414 -4.421
M37 H23 H H 0.000 0.985 2.689 -5.467
M37 C15 C CR16 0.000 -0.303 2.075 -3.875
M37 H15 H H 0.000 -1.194 2.088 -4.490
M37 C17 C CR6 0.000 -0.388 1.715 -2.531
M37 C16 C CR6 0.000 -1.696 1.344 -1.941
M37 C18 C CR16 0.000 -1.926 0.035 -1.520
M37 H18 H H 0.000 -1.148 -0.712 -1.625
M37 C22 C CR16 0.000 -3.143 -0.310 -0.971
M37 H22 H H 0.000 -3.321 -1.327 -0.645
M37 C14 C CR16 0.000 -2.701 2.302 -1.810
M37 H14 H H 0.000 -2.527 3.318 -2.139
M37 C44 C CR6 0.000 -3.918 1.953 -1.260
M37 F4 F F 0.000 -4.892 2.880 -1.132
M37 C7 C CR6 0.000 -4.142 0.646 -0.837
M37 N5 N NH1 0.000 -5.375 0.294 -0.280
M37 HN5 H H 0.000 -5.984 1.009 0.093
M37 C8 C C 0.000 -5.753 -1.000 -0.242
M37 O3 O O 0.000 -5.016 -1.861 -0.682
M37 C13 C CR5 0.000 -7.056 -1.369 0.330
M37 C12 C CR15 0.000 -7.608 -2.634 0.369
M37 H12 H H 0.000 -7.156 -3.540 -0.015
M37 C10 C CR5 0.000 -8.850 -2.535 0.991
M37 N6 N NRD5 0.000 -9.057 -1.286 1.325
M37 C11 C CT 0.000 -9.800 -3.680 1.237
M37 F3 F F 0.000 -10.070 -4.330 0.029
M37 F2 F F 0.000 -9.219 -4.583 2.134
M37 F1 F F 0.000 -10.992 -3.186 1.779
M37 N1 N NR5 0.000 -7.951 -0.523 0.930
M37 C4 C CR6 0.000 -7.791 0.856 1.111
M37 C3 C CR16 0.000 -6.869 1.335 2.031
M37 H3 H H 0.000 -6.273 0.642 2.611
M37 C2 C CR16 0.000 -6.714 2.697 2.207
M37 H2 H H 0.000 -5.995 3.071 2.925
M37 C5 C CR6 0.000 -8.555 1.748 0.368
M37 C9 C CH2 0.000 -9.556 1.232 -0.632
M37 H9 H H 0.000 -9.134 0.375 -1.160
M37 H19 H H 0.000 -9.791 2.020 -1.351
M37 N3 N NH2 0.000 -10.782 0.823 0.067
M37 H181 H H 0.000 -10.850 0.913 1.074
M37 HN3 H H 0.000 -11.567 0.449 -0.453
M37 C6 C CR16 0.000 -8.395 3.108 0.548
M37 H6 H H 0.000 -8.989 3.804 -0.031
M37 C1 C CR16 0.000 -7.476 3.582 1.467
M37 H1 H H 0.000 -7.353 4.649 1.607
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
M37 O5 n/a S1 START
M37 S1 O5 C21 .
M37 O4 S1 . .
M37 N2 S1 HN2 .
M37 HN2A N2 . .
M37 HN2 N2 . .
M37 C21 S1 C17 .
M37 C24 C21 C26 .
M37 H24 C24 . .
M37 C26 C24 C23 .
M37 H26 C26 . .
M37 C23 C26 C15 .
M37 H23 C23 . .
M37 C15 C23 H15 .
M37 H15 C15 . .
M37 C17 C21 C16 .
M37 C16 C17 C14 .
M37 C18 C16 C22 .
M37 H18 C18 . .
M37 C22 C18 H22 .
M37 H22 C22 . .
M37 C14 C16 C44 .
M37 H14 C14 . .
M37 C44 C14 C7 .
M37 F4 C44 . .
M37 C7 C44 N5 .
M37 N5 C7 C8 .
M37 HN5 N5 . .
M37 C8 N5 C13 .
M37 O3 C8 . .
M37 C13 C8 N1 .
M37 C12 C13 C10 .
M37 H12 C12 . .
M37 C10 C12 C11 .
M37 N6 C10 . .
M37 C11 C10 F1 .
M37 F3 C11 . .
M37 F2 C11 . .
M37 F1 C11 . .
M37 N1 C13 C4 .
M37 C4 N1 C5 .
M37 C3 C4 C2 .
M37 H3 C3 . .
M37 C2 C3 H2 .
M37 H2 C2 . .
M37 C5 C4 C6 .
M37 C9 C5 N3 .
M37 H9 C9 . .
M37 H19 C9 . .
M37 N3 C9 HN3 .
M37 H181 N3 . .
M37 HN3 N3 . .
M37 C6 C5 C1 .
M37 H6 C6 . .
M37 C1 C6 H1 .
M37 H1 C1 . END
M37 C1 C2 . ADD
M37 N1 N6 . ADD
M37 C7 C22 . ADD
M37 C15 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
M37 C1 C6 single 1.390 0.020
M37 H1 C1 single 1.083 0.020
M37 F1 C11 single 1.320 0.020
M37 C4 N1 single 1.337 0.020
M37 N1 N6 single 1.402 0.020
M37 C21 S1 single 1.595 0.020
M37 O4 S1 double 1.436 0.020
M37 C1 C2 double 1.390 0.020
M37 H2 C2 single 1.083 0.020
M37 N2 S1 single 1.600 0.020
M37 HN2 N2 single 1.010 0.020
M37 HN2A N2 single 1.010 0.020
M37 C2 C3 single 1.390 0.020
M37 C3 C4 double 1.390 0.020
M37 H3 C3 single 1.083 0.020
M37 HN3 N3 single 1.010 0.020
M37 O3 C8 double 1.220 0.020
M37 C5 C4 single 1.487 0.020
M37 F4 C44 single 1.345 0.020
M37 C6 C5 double 1.390 0.020
M37 C9 C5 single 1.511 0.020
M37 C8 N5 single 1.330 0.020
M37 HN5 N5 single 1.010 0.020
M37 S1 O5 double 1.436 0.020
M37 H6 C6 single 1.083 0.020
M37 N5 C7 single 1.350 0.020
M37 C7 C22 single 1.390 0.020
M37 C13 C8 single 1.490 0.020
M37 N3 C9 single 1.450 0.020
M37 H9 C9 single 1.092 0.020
M37 N6 C10 double 1.350 0.020
M37 C11 C10 single 1.500 0.020
M37 F2 C11 single 1.320 0.020
M37 F3 C11 single 1.320 0.020
M37 C10 C12 single 1.387 0.020
M37 H12 C12 single 1.083 0.020
M37 N1 C13 single 1.337 0.020
M37 C12 C13 double 1.387 0.020
M37 C14 C16 double 1.390 0.020
M37 C44 C14 single 1.390 0.020
M37 H14 C14 single 1.083 0.020
M37 H15 C15 single 1.083 0.020
M37 C18 C16 single 1.390 0.020
M37 C15 C17 single 1.390 0.020
M37 C16 C17 single 1.487 0.020
M37 C22 C18 double 1.390 0.020
M37 H18 C18 single 1.083 0.020
M37 C17 C21 double 1.487 0.020
M37 H22 C22 single 1.083 0.020
M37 C15 C23 double 1.390 0.020
M37 H23 C23 single 1.083 0.020
M37 C24 C21 single 1.390 0.020
M37 C26 C24 double 1.390 0.020
M37 H24 C24 single 1.083 0.020
M37 C23 C26 single 1.390 0.020
M37 H26 C26 single 1.083 0.020
M37 C7 C44 double 1.487 0.020
M37 H181 N3 single 1.010 0.020
M37 H19 C9 single 1.092 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
M37 O5 S1 O4 109.500 3.000
M37 O5 S1 N2 109.500 3.000
M37 O5 S1 C21 109.500 3.000
M37 O4 S1 N2 109.500 3.000
M37 O4 S1 C21 109.500 3.000
M37 N2 S1 C21 109.500 3.000
M37 S1 N2 HN2A 120.000 3.000
M37 S1 N2 HN2 120.000 3.000
M37 HN2A N2 HN2 120.000 3.000
M37 S1 C21 C24 120.000 3.000
M37 S1 C21 C17 120.000 3.000
M37 C24 C21 C17 120.000 3.000
M37 C21 C24 H24 120.000 3.000
M37 C21 C24 C26 120.000 3.000
M37 H24 C24 C26 120.000 3.000
M37 C24 C26 H26 120.000 3.000
M37 C24 C26 C23 120.000 3.000
M37 H26 C26 C23 120.000 3.000
M37 C26 C23 H23 120.000 3.000
M37 C26 C23 C15 120.000 3.000
M37 H23 C23 C15 120.000 3.000
M37 C23 C15 H15 120.000 3.000
M37 C23 C15 C17 120.000 3.000
M37 H15 C15 C17 120.000 3.000
M37 C21 C17 C16 120.000 3.000
M37 C21 C17 C15 120.000 3.000
M37 C16 C17 C15 120.000 3.000
M37 C17 C16 C18 120.000 3.000
M37 C17 C16 C14 120.000 3.000
M37 C18 C16 C14 120.000 3.000
M37 C16 C18 H18 120.000 3.000
M37 C16 C18 C22 120.000 3.000
M37 H18 C18 C22 120.000 3.000
M37 C18 C22 H22 120.000 3.000
M37 C18 C22 C7 120.000 3.000
M37 H22 C22 C7 120.000 3.000
M37 C16 C14 H14 120.000 3.000
M37 C16 C14 C44 120.000 3.000
M37 H14 C14 C44 120.000 3.000
M37 C14 C44 F4 120.000 3.000
M37 C14 C44 C7 120.000 3.000
M37 F4 C44 C7 120.000 3.000
M37 C44 C7 N5 120.000 3.000
M37 C44 C7 C22 120.000 3.000
M37 N5 C7 C22 120.000 3.000
M37 C7 N5 HN5 120.000 3.000
M37 C7 N5 C8 120.000 3.000
M37 HN5 N5 C8 120.000 3.000
M37 N5 C8 O3 123.000 3.000
M37 N5 C8 C13 120.000 3.000
M37 O3 C8 C13 120.500 3.000
M37 C8 C13 C12 126.000 3.000
M37 C8 C13 N1 126.000 3.000
M37 C12 C13 N1 108.000 3.000
M37 C13 C12 H12 126.000 3.000
M37 C13 C12 C10 108.000 3.000
M37 H12 C12 C10 126.000 3.000
M37 C12 C10 N6 108.000 3.000
M37 C12 C10 C11 108.000 3.000
M37 N6 C10 C11 108.000 3.000
M37 C10 N6 N1 108.000 3.000
M37 C10 C11 F3 109.500 3.000
M37 C10 C11 F2 109.500 3.000
M37 C10 C11 F1 109.500 3.000
M37 F3 C11 F2 109.470 3.000
M37 F3 C11 F1 109.470 3.000
M37 F2 C11 F1 109.470 3.000
M37 C13 N1 C4 108.000 3.000
M37 C13 N1 N6 108.000 3.000
M37 C4 N1 N6 108.000 3.000
M37 N1 C4 C3 132.000 3.000
M37 N1 C4 C5 132.000 3.000
M37 C3 C4 C5 120.000 3.000
M37 C4 C3 H3 120.000 3.000
M37 C4 C3 C2 120.000 3.000
M37 H3 C3 C2 120.000 3.000
M37 C3 C2 H2 120.000 3.000
M37 C3 C2 C1 120.000 3.000
M37 H2 C2 C1 120.000 3.000
M37 C4 C5 C9 120.000 3.000
M37 C4 C5 C6 120.000 3.000
M37 C9 C5 C6 120.000 3.000
M37 C5 C9 H9 109.470 3.000
M37 C5 C9 H19 109.470 3.000
M37 C5 C9 N3 109.500 3.000
M37 H9 C9 H19 107.900 3.000
M37 H9 C9 N3 109.470 3.000
M37 H19 C9 N3 109.470 3.000
M37 C9 N3 H181 120.000 3.000
M37 C9 N3 HN3 120.000 3.000
M37 H181 N3 HN3 120.000 3.000
M37 C5 C6 H6 120.000 3.000
M37 C5 C6 C1 120.000 3.000
M37 H6 C6 C1 120.000 3.000
M37 C6 C1 H1 120.000 3.000
M37 C6 C1 C2 120.000 3.000
M37 H1 C1 C2 120.000 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
M37 var_1 O5 S1 N2 HN2 -113.588 20.000 1
M37 var_2 O5 S1 C21 C17 52.582 20.000 1
M37 CONST_1 S1 C21 C24 C26 180.000 0.000 0
M37 CONST_2 C21 C24 C26 C23 0.000 0.000 0
M37 CONST_3 C24 C26 C23 C15 0.000 0.000 0
M37 CONST_4 C26 C23 C15 C17 0.000 0.000 0
M37 CONST_5 C23 C15 C17 C21 0.000 0.000 0
M37 CONST_6 S1 C21 C17 C16 0.000 0.000 0
M37 CONST_7 C21 C17 C16 C14 180.000 0.000 0
M37 CONST_8 C17 C16 C18 C22 180.000 0.000 0
M37 CONST_9 C16 C18 C22 C7 0.000 0.000 0
M37 CONST_10 C17 C16 C14 C44 180.000 0.000 0
M37 CONST_11 C16 C14 C44 C7 0.000 0.000 0
M37 CONST_12 C14 C44 C7 N5 180.000 0.000 0
M37 CONST_13 C44 C7 C22 C18 0.000 0.000 0
M37 var_3 C44 C7 N5 C8 159.971 20.000 1
M37 CONST_14 C7 N5 C8 C13 180.000 0.000 0
M37 var_4 N5 C8 C13 N1 -4.146 20.000 1
M37 CONST_15 C8 C13 C12 C10 180.000 0.000 0
M37 CONST_16 C13 C12 C10 C11 180.000 0.000 0
M37 CONST_17 C12 C10 N6 N1 0.000 0.000 0
M37 var_5 C12 C10 C11 F1 -174.986 20.000 1
M37 CONST_18 C8 C13 N1 C4 0.000 0.000 0
M37 CONST_19 C13 N1 N6 C10 0.000 0.000 0
M37 var_6 C13 N1 C4 C5 108.837 20.000 1
M37 CONST_20 N1 C4 C3 C2 180.000 0.000 0
M37 CONST_21 C4 C3 C2 C1 0.000 0.000 0
M37 CONST_22 N1 C4 C5 C6 180.000 0.000 0
M37 var_7 C4 C5 C9 N3 80.013 20.000 2
M37 var_8 C5 C9 N3 HN3 -179.964 20.000 1
M37 CONST_23 C4 C5 C6 C1 0.000 0.000 0
M37 CONST_24 C5 C6 C1 C2 0.000 0.000 0
M37 CONST_25 C6 C1 C2 C3 0.000 0.000 0
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
M37 chir_01 S1 N2 O4 O5 negativ
M37 chir_02 C11 F1 F2 F3 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
M37 plan-1 C1 0.020
M37 plan-1 C2 0.020
M37 plan-1 C6 0.020
M37 plan-1 H1 0.020
M37 plan-1 C3 0.020
M37 plan-1 C4 0.020
M37 plan-1 C5 0.020
M37 plan-1 H2 0.020
M37 plan-1 H3 0.020
M37 plan-1 N1 0.020
M37 plan-1 C9 0.020
M37 plan-1 H6 0.020
M37 plan-2 N1 0.020
M37 plan-2 C4 0.020
M37 plan-2 N6 0.020
M37 plan-2 C13 0.020
M37 plan-2 C10 0.020
M37 plan-2 C12 0.020
M37 plan-2 C11 0.020
M37 plan-2 H12 0.020
M37 plan-2 C8 0.020
M37 plan-3 N2 0.020
M37 plan-3 S1 0.020
M37 plan-3 HN2 0.020
M37 plan-3 HN2A 0.020
M37 plan-4 N3 0.020
M37 plan-4 C9 0.020
M37 plan-4 HN3 0.020
M37 plan-4 H181 0.020
M37 plan-5 N5 0.020
M37 plan-5 C7 0.020
M37 plan-5 C8 0.020
M37 plan-5 HN5 0.020
M37 plan-6 C7 0.020
M37 plan-6 N5 0.020
M37 plan-6 C22 0.020
M37 plan-6 C44 0.020
M37 plan-6 C14 0.020
M37 plan-6 C16 0.020
M37 plan-6 C18 0.020
M37 plan-6 H14 0.020
M37 plan-6 C17 0.020
M37 plan-6 H18 0.020
M37 plan-6 H22 0.020
M37 plan-6 F4 0.020
M37 plan-6 HN5 0.020
M37 plan-7 C8 0.020
M37 plan-7 O3 0.020
M37 plan-7 N5 0.020
M37 plan-7 C13 0.020
M37 plan-7 HN5 0.020
M37 plan-8 C15 0.020
M37 plan-8 C17 0.020
M37 plan-8 C23 0.020
M37 plan-8 H15 0.020
M37 plan-8 C21 0.020
M37 plan-8 C24 0.020
M37 plan-8 C26 0.020
M37 plan-8 C16 0.020
M37 plan-8 S1 0.020
M37 plan-8 H23 0.020
M37 plan-8 H24 0.020
M37 plan-8 H26 0.020
# ------------------------------------------------------
|
