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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
ML0 ML0 '"4-{2-amino-6-[(1R)-2,2,2-trifluoro-' non-polymer 59 38 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ML0
#
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
ML0 F7 F F 0.000 0.000 0.000 0.000
ML0 C5 C CR6 0.000 -1.087 0.574 -0.560
ML0 C6 C CR16 0.000 -0.967 1.790 -1.214
ML0 H6 H H 0.000 -0.001 2.275 -1.278
ML0 C1 C CR16 0.000 -2.077 2.386 -1.784
ML0 H1 H H 0.000 -1.979 3.338 -2.290
ML0 C2 C CR16 0.000 -3.310 1.769 -1.709
ML0 H2 H H 0.000 -4.178 2.237 -2.156
ML0 C4 C CR16 0.000 -2.316 -0.052 -0.481
ML0 H4 H H 0.000 -2.410 -1.003 0.029
ML0 C3 C CR6 0.000 -3.435 0.544 -1.059
ML0 C8 C CR6 0.000 -4.759 -0.124 -0.978
ML0 C9 C CR16 0.000 -4.885 -1.350 -0.329
ML0 H9 H H 0.000 -4.017 -1.819 0.118
ML0 C10 C CR16 0.000 -6.118 -1.966 -0.256
ML0 H10 H H 0.000 -6.217 -2.919 0.249
ML0 C13 C CR16 0.000 -5.878 0.471 -1.557
ML0 H13 H H 0.000 -5.784 1.421 -2.068
ML0 C12 C CR16 0.000 -7.106 -0.155 -1.478
ML0 H12 H H 0.000 -7.977 0.307 -1.927
ML0 C11 C CR6 0.000 -7.227 -1.369 -0.826
ML0 C14 C CH1 0.000 -8.571 -2.047 -0.745
ML0 H14 H H 0.000 -8.592 -2.714 0.128
ML0 C15 C CT 0.000 -8.808 -2.863 -2.016
ML0 F17 F F 0.000 -10.055 -3.492 -1.941
ML0 F18 F F 0.000 -7.805 -3.830 -2.145
ML0 F19 F F 0.000 -8.781 -2.013 -3.128
ML0 O16 O O2 0.000 -9.595 -1.059 -0.614
ML0 C20 C CR6 0.000 -10.710 -1.415 0.069
ML0 C21 C CR16 0.000 -11.752 -0.509 0.240
ML0 H21 H H 0.000 -11.690 0.492 -0.169
ML0 N25 N NRD6 0.000 -10.821 -2.635 0.586
ML0 C24 C CR6 0.000 -11.904 -2.991 1.261
ML0 N26 N NH2 0.000 -11.978 -4.268 1.789
ML0 HN2A H H 0.000 -11.214 -4.924 1.662
ML0 HN26 H H 0.000 -12.798 -4.564 2.310
ML0 N23 N NRD6 0.000 -12.916 -2.158 1.444
ML0 C22 C CR6 0.000 -12.878 -0.920 0.951
ML0 C27 C CR6 0.000 -14.016 0.008 1.160
ML0 C28 C CR16 0.000 -13.964 1.304 0.650
ML0 H28 H H 0.000 -13.092 1.636 0.099
ML0 C29 C CR16 0.000 -15.025 2.163 0.848
ML0 H29 H H 0.000 -14.986 3.171 0.453
ML0 C32 C CR16 0.000 -15.139 -0.411 1.871
ML0 H32 H H 0.000 -15.183 -1.416 2.273
ML0 C31 C CR16 0.000 -16.195 0.457 2.062
ML0 H31 H H 0.000 -17.069 0.132 2.614
ML0 C30 C CR6 0.000 -16.140 1.740 1.550
ML0 C33 C CH2 0.000 -17.295 2.683 1.762
ML0 H33 H H 0.000 -16.924 3.709 1.803
ML0 H33A H H 0.000 -17.795 2.440 2.702
ML0 C34 C CH1 0.000 -18.287 2.544 0.606
ML0 H34 H H 0.000 -18.591 1.492 0.509
ML0 N35 N NH2 0.000 -17.649 2.985 -0.642
ML0 HN3A H H 0.000 -16.713 3.373 -0.629
ML0 HN35 H H 0.000 -18.141 2.905 -1.524
ML0 C36 C C 0.000 -19.500 3.394 0.878
ML0 O38 O OC -0.500 -20.393 2.983 1.651
ML0 O37 O OC -0.500 -19.616 4.514 0.331
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
ML0 F7 n/a C5 START
ML0 C5 F7 C4 .
ML0 C6 C5 C1 .
ML0 H6 C6 . .
ML0 C1 C6 C2 .
ML0 H1 C1 . .
ML0 C2 C1 H2 .
ML0 H2 C2 . .
ML0 C4 C5 C3 .
ML0 H4 C4 . .
ML0 C3 C4 C8 .
ML0 C8 C3 C13 .
ML0 C9 C8 C10 .
ML0 H9 C9 . .
ML0 C10 C9 H10 .
ML0 H10 C10 . .
ML0 C13 C8 C12 .
ML0 H13 C13 . .
ML0 C12 C13 C11 .
ML0 H12 C12 . .
ML0 C11 C12 C14 .
ML0 C14 C11 O16 .
ML0 H14 C14 . .
ML0 C15 C14 F19 .
ML0 F17 C15 . .
ML0 F18 C15 . .
ML0 F19 C15 . .
ML0 O16 C14 C20 .
ML0 C20 O16 N25 .
ML0 C21 C20 H21 .
ML0 H21 C21 . .
ML0 N25 C20 C24 .
ML0 C24 N25 N23 .
ML0 N26 C24 HN26 .
ML0 HN2A N26 . .
ML0 HN26 N26 . .
ML0 N23 C24 C22 .
ML0 C22 N23 C27 .
ML0 C27 C22 C32 .
ML0 C28 C27 C29 .
ML0 H28 C28 . .
ML0 C29 C28 H29 .
ML0 H29 C29 . .
ML0 C32 C27 C31 .
ML0 H32 C32 . .
ML0 C31 C32 C30 .
ML0 H31 C31 . .
ML0 C30 C31 C33 .
ML0 C33 C30 C34 .
ML0 H33 C33 . .
ML0 H33A C33 . .
ML0 C34 C33 C36 .
ML0 H34 C34 . .
ML0 N35 C34 HN35 .
ML0 HN3A N35 . .
ML0 HN35 N35 . .
ML0 C36 C34 O37 .
ML0 O38 C36 . .
ML0 O37 C36 . END
ML0 C30 C29 . ADD
ML0 C22 C21 . ADD
ML0 C11 C10 . ADD
ML0 C3 C2 . 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
ML0 O38 C36 deloc 1.250 0.020
ML0 O37 C36 deloc 1.250 0.020
ML0 C36 C34 single 1.500 0.020
ML0 C34 C33 single 1.524 0.020
ML0 N35 C34 single 1.450 0.020
ML0 H34 C34 single 1.099 0.020
ML0 HN35 N35 single 1.010 0.020
ML0 HN3A N35 single 1.010 0.020
ML0 C33 C30 single 1.511 0.020
ML0 H33 C33 single 1.092 0.020
ML0 H33A C33 single 1.092 0.020
ML0 C30 C31 double 1.390 0.020
ML0 C30 C29 single 1.390 0.020
ML0 C29 C28 double 1.390 0.020
ML0 H29 C29 single 1.083 0.020
ML0 C28 C27 single 1.390 0.020
ML0 H28 C28 single 1.083 0.020
ML0 C31 C32 single 1.390 0.020
ML0 H31 C31 single 1.083 0.020
ML0 C32 C27 double 1.390 0.020
ML0 H32 C32 single 1.083 0.020
ML0 C27 C22 single 1.487 0.020
ML0 C22 N23 double 1.350 0.020
ML0 C22 C21 single 1.390 0.020
ML0 C21 C20 double 1.390 0.020
ML0 H21 C21 single 1.083 0.020
ML0 N23 C24 single 1.350 0.020
ML0 N26 C24 single 1.355 0.020
ML0 C24 N25 double 1.350 0.020
ML0 HN26 N26 single 1.010 0.020
ML0 HN2A N26 single 1.010 0.020
ML0 N25 C20 single 1.350 0.020
ML0 C20 O16 single 1.370 0.020
ML0 O16 C14 single 1.426 0.020
ML0 C14 C11 single 1.480 0.020
ML0 C15 C14 single 1.524 0.020
ML0 H14 C14 single 1.099 0.020
ML0 F19 C15 single 1.320 0.020
ML0 F17 C15 single 1.320 0.020
ML0 F18 C15 single 1.320 0.020
ML0 C11 C12 double 1.390 0.020
ML0 C11 C10 single 1.390 0.020
ML0 C10 C9 double 1.390 0.020
ML0 H10 C10 single 1.083 0.020
ML0 C9 C8 single 1.390 0.020
ML0 H9 C9 single 1.083 0.020
ML0 C12 C13 single 1.390 0.020
ML0 H12 C12 single 1.083 0.020
ML0 C13 C8 double 1.390 0.020
ML0 H13 C13 single 1.083 0.020
ML0 C8 C3 single 1.487 0.020
ML0 C3 C2 double 1.390 0.020
ML0 C3 C4 single 1.390 0.020
ML0 C2 C1 single 1.390 0.020
ML0 H2 C2 single 1.083 0.020
ML0 C4 C5 double 1.390 0.020
ML0 H4 C4 single 1.083 0.020
ML0 C6 C5 single 1.390 0.020
ML0 C5 F7 single 1.345 0.020
ML0 C1 C6 double 1.390 0.020
ML0 H6 C6 single 1.083 0.020
ML0 H1 C1 single 1.083 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
ML0 F7 C5 C6 120.000 3.000
ML0 F7 C5 C4 120.000 3.000
ML0 C6 C5 C4 120.000 3.000
ML0 C5 C6 H6 120.000 3.000
ML0 C5 C6 C1 120.000 3.000
ML0 H6 C6 C1 120.000 3.000
ML0 C6 C1 H1 120.000 3.000
ML0 C6 C1 C2 120.000 3.000
ML0 H1 C1 C2 120.000 3.000
ML0 C1 C2 H2 120.000 3.000
ML0 C1 C2 C3 120.000 3.000
ML0 H2 C2 C3 120.000 3.000
ML0 C5 C4 H4 120.000 3.000
ML0 C5 C4 C3 120.000 3.000
ML0 H4 C4 C3 120.000 3.000
ML0 C4 C3 C8 120.000 3.000
ML0 C4 C3 C2 120.000 3.000
ML0 C8 C3 C2 120.000 3.000
ML0 C3 C8 C9 120.000 3.000
ML0 C3 C8 C13 120.000 3.000
ML0 C9 C8 C13 120.000 3.000
ML0 C8 C9 H9 120.000 3.000
ML0 C8 C9 C10 120.000 3.000
ML0 H9 C9 C10 120.000 3.000
ML0 C9 C10 H10 120.000 3.000
ML0 C9 C10 C11 120.000 3.000
ML0 H10 C10 C11 120.000 3.000
ML0 C8 C13 H13 120.000 3.000
ML0 C8 C13 C12 120.000 3.000
ML0 H13 C13 C12 120.000 3.000
ML0 C13 C12 H12 120.000 3.000
ML0 C13 C12 C11 120.000 3.000
ML0 H12 C12 C11 120.000 3.000
ML0 C12 C11 C14 120.000 3.000
ML0 C12 C11 C10 120.000 3.000
ML0 C14 C11 C10 120.000 3.000
ML0 C11 C14 H14 109.470 3.000
ML0 C11 C14 C15 109.470 3.000
ML0 C11 C14 O16 109.470 3.000
ML0 H14 C14 C15 108.340 3.000
ML0 H14 C14 O16 109.470 3.000
ML0 C15 C14 O16 109.470 3.000
ML0 C14 C15 F17 109.470 3.000
ML0 C14 C15 F18 109.470 3.000
ML0 C14 C15 F19 109.470 3.000
ML0 F17 C15 F18 109.470 3.000
ML0 F17 C15 F19 109.470 3.000
ML0 F18 C15 F19 109.470 3.000
ML0 C14 O16 C20 120.000 3.000
ML0 O16 C20 C21 120.000 3.000
ML0 O16 C20 N25 120.000 3.000
ML0 C21 C20 N25 120.000 3.000
ML0 C20 C21 H21 120.000 3.000
ML0 C20 C21 C22 120.000 3.000
ML0 H21 C21 C22 120.000 3.000
ML0 C20 N25 C24 120.000 3.000
ML0 N25 C24 N26 120.000 3.000
ML0 N25 C24 N23 120.000 3.000
ML0 N26 C24 N23 120.000 3.000
ML0 C24 N26 HN2A 120.000 3.000
ML0 C24 N26 HN26 120.000 3.000
ML0 HN2A N26 HN26 120.000 3.000
ML0 C24 N23 C22 120.000 3.000
ML0 N23 C22 C27 120.000 3.000
ML0 N23 C22 C21 120.000 3.000
ML0 C27 C22 C21 120.000 3.000
ML0 C22 C27 C28 120.000 3.000
ML0 C22 C27 C32 120.000 3.000
ML0 C28 C27 C32 120.000 3.000
ML0 C27 C28 H28 120.000 3.000
ML0 C27 C28 C29 120.000 3.000
ML0 H28 C28 C29 120.000 3.000
ML0 C28 C29 H29 120.000 3.000
ML0 C28 C29 C30 120.000 3.000
ML0 H29 C29 C30 120.000 3.000
ML0 C27 C32 H32 120.000 3.000
ML0 C27 C32 C31 120.000 3.000
ML0 H32 C32 C31 120.000 3.000
ML0 C32 C31 H31 120.000 3.000
ML0 C32 C31 C30 120.000 3.000
ML0 H31 C31 C30 120.000 3.000
ML0 C31 C30 C33 120.000 3.000
ML0 C31 C30 C29 120.000 3.000
ML0 C33 C30 C29 120.000 3.000
ML0 C30 C33 H33 109.470 3.000
ML0 C30 C33 H33A 109.470 3.000
ML0 C30 C33 C34 109.470 3.000
ML0 H33 C33 H33A 107.900 3.000
ML0 H33 C33 C34 109.470 3.000
ML0 H33A C33 C34 109.470 3.000
ML0 C33 C34 H34 108.340 3.000
ML0 C33 C34 N35 109.470 3.000
ML0 C33 C34 C36 109.470 3.000
ML0 H34 C34 N35 109.470 3.000
ML0 H34 C34 C36 108.810 3.000
ML0 N35 C34 C36 109.470 3.000
ML0 C34 N35 HN3A 120.000 3.000
ML0 C34 N35 HN35 120.000 3.000
ML0 HN3A N35 HN35 120.000 3.000
ML0 C34 C36 O38 118.500 3.000
ML0 C34 C36 O37 118.500 3.000
ML0 O38 C36 O37 123.000 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
ML0 CONST_1 F7 C5 C6 C1 180.000 0.000 0
ML0 CONST_2 C5 C6 C1 C2 0.000 0.000 0
ML0 CONST_3 C6 C1 C2 C3 0.000 0.000 0
ML0 CONST_4 F7 C5 C4 C3 180.000 0.000 0
ML0 CONST_5 C5 C4 C3 C8 180.000 0.000 0
ML0 CONST_6 C4 C3 C2 C1 0.000 0.000 0
ML0 CONST_7 C4 C3 C8 C13 180.000 0.000 0
ML0 CONST_8 C3 C8 C9 C10 180.000 0.000 0
ML0 CONST_9 C8 C9 C10 C11 0.000 0.000 0
ML0 CONST_10 C3 C8 C13 C12 180.000 0.000 0
ML0 CONST_11 C8 C13 C12 C11 0.000 0.000 0
ML0 CONST_12 C13 C12 C11 C14 180.000 0.000 0
ML0 CONST_13 C12 C11 C10 C9 0.000 0.000 0
ML0 var_1 C12 C11 C14 O16 -35.316 20.000 1
ML0 var_2 C11 C14 C15 F19 -60.004 20.000 1
ML0 var_3 C11 C14 O16 C20 -149.976 20.000 1
ML0 var_4 C14 O16 C20 N25 0.010 20.000 1
ML0 CONST_14 O16 C20 C21 C22 180.000 0.000 0
ML0 CONST_15 O16 C20 N25 C24 180.000 0.000 0
ML0 CONST_16 C20 N25 C24 N23 0.000 0.000 0
ML0 CONST_17 N25 C24 N26 HN26 -179.976 0.000 0
ML0 CONST_18 N25 C24 N23 C22 0.000 0.000 0
ML0 CONST_19 C24 N23 C22 C27 180.000 0.000 0
ML0 CONST_20 N23 C22 C21 C20 0.000 0.000 0
ML0 CONST_21 N23 C22 C27 C32 0.000 0.000 0
ML0 CONST_22 C22 C27 C28 C29 180.000 0.000 0
ML0 CONST_23 C27 C28 C29 C30 0.000 0.000 0
ML0 CONST_24 C22 C27 C32 C31 180.000 0.000 0
ML0 CONST_25 C27 C32 C31 C30 0.000 0.000 0
ML0 CONST_26 C32 C31 C30 C33 180.000 0.000 0
ML0 CONST_27 C31 C30 C29 C28 0.000 0.000 0
ML0 var_5 C31 C30 C33 C34 -90.213 20.000 2
ML0 var_6 C30 C33 C34 C36 174.956 20.000 3
ML0 var_7 C33 C34 N35 HN35 176.028 20.000 1
ML0 var_8 C33 C34 C36 O37 100.002 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
ML0 chir_01 C34 C36 N35 C33 negativ
ML0 chir_02 C14 O16 C15 C11 negativ
ML0 chir_03 C15 C14 F19 F18 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
ML0 plan-1 C36 0.020
ML0 plan-1 O38 0.020
ML0 plan-1 O37 0.020
ML0 plan-1 C34 0.020
ML0 plan-2 N35 0.020
ML0 plan-2 C34 0.020
ML0 plan-2 HN35 0.020
ML0 plan-2 HN3A 0.020
ML0 plan-3 C30 0.020
ML0 plan-3 C33 0.020
ML0 plan-3 C29 0.020
ML0 plan-3 C31 0.020
ML0 plan-3 C28 0.020
ML0 plan-3 C32 0.020
ML0 plan-3 C27 0.020
ML0 plan-3 H29 0.020
ML0 plan-3 H28 0.020
ML0 plan-3 H31 0.020
ML0 plan-3 H32 0.020
ML0 plan-3 C22 0.020
ML0 plan-4 C22 0.020
ML0 plan-4 C27 0.020
ML0 plan-4 C21 0.020
ML0 plan-4 N23 0.020
ML0 plan-4 C24 0.020
ML0 plan-4 N25 0.020
ML0 plan-4 C20 0.020
ML0 plan-4 H21 0.020
ML0 plan-4 N26 0.020
ML0 plan-4 O16 0.020
ML0 plan-4 HN2A 0.020
ML0 plan-4 HN26 0.020
ML0 plan-5 N26 0.020
ML0 plan-5 C24 0.020
ML0 plan-5 HN26 0.020
ML0 plan-5 HN2A 0.020
ML0 plan-6 C11 0.020
ML0 plan-6 C14 0.020
ML0 plan-6 C10 0.020
ML0 plan-6 C12 0.020
ML0 plan-6 C9 0.020
ML0 plan-6 C13 0.020
ML0 plan-6 C8 0.020
ML0 plan-6 H10 0.020
ML0 plan-6 H9 0.020
ML0 plan-6 H12 0.020
ML0 plan-6 H13 0.020
ML0 plan-6 C3 0.020
ML0 plan-7 C3 0.020
ML0 plan-7 C8 0.020
ML0 plan-7 C2 0.020
ML0 plan-7 C4 0.020
ML0 plan-7 C5 0.020
ML0 plan-7 C6 0.020
ML0 plan-7 C1 0.020
ML0 plan-7 H2 0.020
ML0 plan-7 H4 0.020
ML0 plan-7 F7 0.020
ML0 plan-7 H6 0.020
ML0 plan-7 H1 0.020
# ------------------------------------------------------
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