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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
I19 I19 'N-(4-{[(3S)-3-(dimethylamino)pyrroli' non-polymer 63 33 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_I19
#
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
I19 F1 F F 0.000 0.000 0.000 0.000
I19 C24 C CR6 0.000 -0.936 0.313 -0.910
I19 C8 C CR6 0.000 -2.191 -0.263 -0.987
I19 C7 C CR5 0.000 -2.591 -1.324 -0.008
I19 C6 C CR15 0.000 -2.118 -1.430 1.282
I19 H6 H H 0.000 -1.393 -0.786 1.765
I19 N2 N NRD5 0.000 -2.757 -2.525 1.835
I19 C4 C CR5 0.000 -3.592 -3.092 0.967
I19 C5 C CH3 0.000 -4.441 -4.291 1.245
I19 H53C H H 0.000 -4.359 -4.972 0.439
I19 H52C H H 0.000 -4.111 -4.755 2.137
I19 H51C H H 0.000 -5.449 -3.989 1.354
I19 N1 N NR5 0.000 -3.504 -2.377 -0.165
I19 C2 C CH1 0.000 -4.232 -2.687 -1.383
I19 H2 H H 0.000 -3.894 -1.975 -2.148
I19 C3 C CH3 0.000 -5.739 -2.529 -1.263
I19 H33C H H 0.000 -6.205 -2.935 -2.123
I19 H32C H H 0.000 -6.080 -3.042 -0.402
I19 H31C H H 0.000 -5.980 -1.501 -1.182
I19 C1 C CH3 0.000 -3.818 -4.067 -1.850
I19 H13C H H 0.000 -2.854 -4.291 -1.474
I19 H12C H H 0.000 -4.512 -4.782 -1.492
I19 H11C H H 0.000 -3.801 -4.089 -2.908
I19 C23 C CR16 0.000 -0.640 1.270 -1.835
I19 H23 H H 0.000 0.333 1.745 -1.801
I19 N7 N NRD6 0.000 -1.502 1.641 -2.777
I19 C9 C CR6 0.000 -2.699 1.036 -2.801
I19 N3 N NRD6 0.000 -3.077 0.093 -1.926
I19 N4 N NH1 0.000 -3.544 1.495 -3.831
I19 H4 H H 0.000 -3.402 2.462 -4.083
I19 C10 C CR6 0.000 -4.549 0.849 -4.570
I19 C15 C CR16 0.000 -5.228 1.604 -5.514
I19 H15 H H 0.000 -4.961 2.646 -5.639
I19 C14 C CR16 0.000 -6.236 1.072 -6.301
I19 H14 H H 0.000 -6.756 1.674 -7.036
I19 C13 C CR6 0.000 -6.550 -0.261 -6.108
I19 C12 C CR16 0.000 -5.879 -1.042 -5.186
I19 H12 H H 0.000 -6.134 -2.088 -5.068
I19 C11 C CR16 0.000 -4.881 -0.479 -4.416
I19 H11 H H 0.000 -4.357 -1.084 -3.686
I19 C16 C C 0.000 -7.588 -0.833 -6.952
I19 O1 O O 0.000 -7.396 -0.745 -8.157
I19 N5 N NT 0.000 -8.716 -1.396 -6.407
I19 C20 C CH2 0.000 -9.613 -1.986 -7.375
I19 H201 H H 0.000 -9.046 -2.492 -8.160
I19 H202 H H 0.000 -10.246 -1.218 -7.824
I19 C19 C CH1 0.000 -10.470 -2.984 -6.649
I19 H19 H H 0.000 -11.539 -2.807 -6.838
I19 N6 N NT 0.000 -10.042 -4.334 -7.148
I19 C22 C CH3 0.000 -10.783 -4.714 -8.386
I19 H223 H H 0.000 -10.117 -5.165 -9.078
I19 H222 H H 0.000 -11.554 -5.402 -8.145
I19 H221 H H 0.000 -11.211 -3.850 -8.827
I19 C21 C CH3 0.000 -10.155 -5.445 -6.164
I19 H213 H H 0.000 -9.420 -5.329 -5.408
I19 H212 H H 0.000 -11.118 -5.433 -5.720
I19 H211 H H 0.000 -10.008 -6.374 -6.655
I19 C18 C CH2 0.000 -10.126 -2.795 -5.176
I19 H181 H H 0.000 -10.016 -3.760 -4.679
I19 H182 H H 0.000 -10.899 -2.212 -4.671
I19 C17 C CH2 0.000 -8.803 -2.040 -5.124
I19 H172 H H 0.000 -7.952 -2.712 -4.994
I19 H171 H H 0.000 -8.792 -1.284 -4.335
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
I19 F1 n/a C24 START
I19 C24 F1 C23 .
I19 C8 C24 C7 .
I19 C7 C8 N1 .
I19 C6 C7 N2 .
I19 H6 C6 . .
I19 N2 C6 C4 .
I19 C4 N2 C5 .
I19 C5 C4 H51C .
I19 H53C C5 . .
I19 H52C C5 . .
I19 H51C C5 . .
I19 N1 C7 C2 .
I19 C2 N1 C1 .
I19 H2 C2 . .
I19 C3 C2 H31C .
I19 H33C C3 . .
I19 H32C C3 . .
I19 H31C C3 . .
I19 C1 C2 H11C .
I19 H13C C1 . .
I19 H12C C1 . .
I19 H11C C1 . .
I19 C23 C24 N7 .
I19 H23 C23 . .
I19 N7 C23 C9 .
I19 C9 N7 N4 .
I19 N3 C9 . .
I19 N4 C9 C10 .
I19 H4 N4 . .
I19 C10 N4 C15 .
I19 C15 C10 C14 .
I19 H15 C15 . .
I19 C14 C15 C13 .
I19 H14 C14 . .
I19 C13 C14 C16 .
I19 C12 C13 C11 .
I19 H12 C12 . .
I19 C11 C12 H11 .
I19 H11 C11 . .
I19 C16 C13 N5 .
I19 O1 C16 . .
I19 N5 C16 C20 .
I19 C20 N5 C19 .
I19 H201 C20 . .
I19 H202 C20 . .
I19 C19 C20 C18 .
I19 H19 C19 . .
I19 N6 C19 C21 .
I19 C22 N6 H221 .
I19 H223 C22 . .
I19 H222 C22 . .
I19 H221 C22 . .
I19 C21 N6 H211 .
I19 H213 C21 . .
I19 H212 C21 . .
I19 H211 C21 . .
I19 C18 C19 C17 .
I19 H181 C18 . .
I19 H182 C18 . .
I19 C17 C18 H171 .
I19 H172 C17 . .
I19 H171 C17 . END
I19 N1 C4 . ADD
I19 C8 N3 . ADD
I19 C10 C11 . ADD
I19 N5 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
I19 C1 C2 single 1.524 0.020
I19 C3 C2 single 1.524 0.020
I19 C2 N1 single 1.485 0.020
I19 N1 C4 single 1.337 0.020
I19 N1 C7 single 1.337 0.020
I19 C5 C4 single 1.506 0.020
I19 C4 N2 double 1.350 0.020
I19 N2 C6 single 1.350 0.020
I19 C6 C7 double 1.387 0.020
I19 C7 C8 single 1.490 0.020
I19 C8 N3 single 1.350 0.020
I19 C8 C24 double 1.487 0.020
I19 N3 C9 double 1.350 0.020
I19 N4 C9 single 1.350 0.020
I19 C9 N7 single 1.350 0.020
I19 C10 N4 single 1.350 0.020
I19 C10 C11 single 1.390 0.020
I19 C15 C10 double 1.390 0.020
I19 C11 C12 double 1.390 0.020
I19 C12 C13 single 1.390 0.020
I19 C13 C14 double 1.390 0.020
I19 C16 C13 single 1.500 0.020
I19 C14 C15 single 1.390 0.020
I19 O1 C16 double 1.220 0.020
I19 N5 C16 single 1.416 0.020
I19 N5 C17 single 1.469 0.020
I19 C20 N5 single 1.469 0.020
I19 C17 C18 single 1.524 0.020
I19 C18 C19 single 1.524 0.020
I19 C19 C20 single 1.524 0.020
I19 N6 C19 single 1.469 0.020
I19 C21 N6 single 1.469 0.020
I19 C22 N6 single 1.469 0.020
I19 N7 C23 double 1.337 0.020
I19 C23 C24 single 1.390 0.020
I19 C24 F1 single 1.345 0.020
I19 H11C C1 single 1.059 0.020
I19 H12C C1 single 1.059 0.020
I19 H13C C1 single 1.059 0.020
I19 H2 C2 single 1.099 0.020
I19 H31C C3 single 1.059 0.020
I19 H32C C3 single 1.059 0.020
I19 H33C C3 single 1.059 0.020
I19 H51C C5 single 1.059 0.020
I19 H52C C5 single 1.059 0.020
I19 H53C C5 single 1.059 0.020
I19 H6 C6 single 1.083 0.020
I19 H4 N4 single 1.010 0.020
I19 H11 C11 single 1.083 0.020
I19 H15 C15 single 1.083 0.020
I19 H12 C12 single 1.083 0.020
I19 H14 C14 single 1.083 0.020
I19 H171 C17 single 1.092 0.020
I19 H172 C17 single 1.092 0.020
I19 H201 C20 single 1.092 0.020
I19 H202 C20 single 1.092 0.020
I19 H181 C18 single 1.092 0.020
I19 H182 C18 single 1.092 0.020
I19 H19 C19 single 1.099 0.020
I19 H211 C21 single 1.059 0.020
I19 H212 C21 single 1.059 0.020
I19 H213 C21 single 1.059 0.020
I19 H221 C22 single 1.059 0.020
I19 H222 C22 single 1.059 0.020
I19 H223 C22 single 1.059 0.020
I19 H23 C23 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
I19 F1 C24 C8 120.000 3.000
I19 F1 C24 C23 120.000 3.000
I19 C8 C24 C23 120.000 3.000
I19 C24 C8 C7 120.000 3.000
I19 C24 C8 N3 120.000 3.000
I19 C7 C8 N3 120.000 3.000
I19 C8 C7 C6 126.000 3.000
I19 C8 C7 N1 126.000 3.000
I19 C6 C7 N1 108.000 3.000
I19 C7 C6 H6 126.000 3.000
I19 C7 C6 N2 108.000 3.000
I19 H6 C6 N2 126.000 3.000
I19 C6 N2 C4 108.000 3.000
I19 N2 C4 C5 126.000 3.000
I19 N2 C4 N1 108.000 3.000
I19 C5 C4 N1 126.000 3.000
I19 C4 C5 H53C 109.470 3.000
I19 C4 C5 H52C 109.470 3.000
I19 C4 C5 H51C 109.470 3.000
I19 H53C C5 H52C 109.470 3.000
I19 H53C C5 H51C 109.470 3.000
I19 H52C C5 H51C 109.470 3.000
I19 C7 N1 C2 126.000 3.000
I19 C7 N1 C4 108.000 3.000
I19 C2 N1 C4 126.000 3.000
I19 N1 C2 H2 109.470 3.000
I19 N1 C2 C3 109.500 3.000
I19 N1 C2 C1 109.500 3.000
I19 H2 C2 C3 108.340 3.000
I19 H2 C2 C1 108.340 3.000
I19 C3 C2 C1 111.000 3.000
I19 C2 C3 H33C 109.470 3.000
I19 C2 C3 H32C 109.470 3.000
I19 C2 C3 H31C 109.470 3.000
I19 H33C C3 H32C 109.470 3.000
I19 H33C C3 H31C 109.470 3.000
I19 H32C C3 H31C 109.470 3.000
I19 C2 C1 H13C 109.470 3.000
I19 C2 C1 H12C 109.470 3.000
I19 C2 C1 H11C 109.470 3.000
I19 H13C C1 H12C 109.470 3.000
I19 H13C C1 H11C 109.470 3.000
I19 H12C C1 H11C 109.470 3.000
I19 C24 C23 H23 120.000 3.000
I19 C24 C23 N7 120.000 3.000
I19 H23 C23 N7 120.000 3.000
I19 C23 N7 C9 120.000 3.000
I19 N7 C9 N3 120.000 3.000
I19 N7 C9 N4 120.000 3.000
I19 N3 C9 N4 120.000 3.000
I19 C9 N3 C8 120.000 3.000
I19 C9 N4 H4 120.000 3.000
I19 C9 N4 C10 120.000 3.000
I19 H4 N4 C10 120.000 3.000
I19 N4 C10 C15 120.000 3.000
I19 N4 C10 C11 120.000 3.000
I19 C15 C10 C11 120.000 3.000
I19 C10 C15 H15 120.000 3.000
I19 C10 C15 C14 120.000 3.000
I19 H15 C15 C14 120.000 3.000
I19 C15 C14 H14 120.000 3.000
I19 C15 C14 C13 120.000 3.000
I19 H14 C14 C13 120.000 3.000
I19 C14 C13 C12 120.000 3.000
I19 C14 C13 C16 120.000 3.000
I19 C12 C13 C16 120.000 3.000
I19 C13 C12 H12 120.000 3.000
I19 C13 C12 C11 120.000 3.000
I19 H12 C12 C11 120.000 3.000
I19 C12 C11 H11 120.000 3.000
I19 C12 C11 C10 120.000 3.000
I19 H11 C11 C10 120.000 3.000
I19 C13 C16 O1 120.500 3.000
I19 C13 C16 N5 120.000 3.000
I19 O1 C16 N5 120.000 3.000
I19 C16 N5 C20 109.470 3.000
I19 C16 N5 C17 109.470 3.000
I19 C20 N5 C17 109.470 3.000
I19 N5 C20 H201 109.470 3.000
I19 N5 C20 H202 109.470 3.000
I19 N5 C20 C19 109.500 3.000
I19 H201 C20 H202 107.900 3.000
I19 H201 C20 C19 109.470 3.000
I19 H202 C20 C19 109.470 3.000
I19 C20 C19 H19 108.340 3.000
I19 C20 C19 N6 109.500 3.000
I19 C20 C19 C18 109.470 3.000
I19 H19 C19 N6 109.500 3.000
I19 H19 C19 C18 108.340 3.000
I19 N6 C19 C18 109.500 3.000
I19 C19 N6 C22 109.470 3.000
I19 C19 N6 C21 109.470 3.000
I19 C22 N6 C21 109.470 3.000
I19 N6 C22 H223 109.470 3.000
I19 N6 C22 H222 109.470 3.000
I19 N6 C22 H221 109.470 3.000
I19 H223 C22 H222 109.470 3.000
I19 H223 C22 H221 109.470 3.000
I19 H222 C22 H221 109.470 3.000
I19 N6 C21 H213 109.470 3.000
I19 N6 C21 H212 109.470 3.000
I19 N6 C21 H211 109.470 3.000
I19 H213 C21 H212 109.470 3.000
I19 H213 C21 H211 109.470 3.000
I19 H212 C21 H211 109.470 3.000
I19 C19 C18 H181 109.470 3.000
I19 C19 C18 H182 109.470 3.000
I19 C19 C18 C17 111.000 3.000
I19 H181 C18 H182 107.900 3.000
I19 H181 C18 C17 109.470 3.000
I19 H182 C18 C17 109.470 3.000
I19 C18 C17 H172 109.470 3.000
I19 C18 C17 H171 109.470 3.000
I19 C18 C17 N5 109.470 3.000
I19 H172 C17 H171 107.900 3.000
I19 H172 C17 N5 109.470 3.000
I19 H171 C17 N5 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
I19 CONST_1 F1 C24 C8 C7 0.000 0.000 0
I19 CONST_2 C24 C8 N3 C9 0.000 0.000 0
I19 var_1 C24 C8 C7 N1 -152.158 20.000 1
I19 CONST_3 C8 C7 C6 N2 180.000 0.000 0
I19 CONST_4 C7 C6 N2 C4 0.000 0.000 0
I19 CONST_5 C6 N2 C4 C5 180.000 0.000 0
I19 var_2 N2 C4 C5 H51C 106.448 20.000 1
I19 CONST_6 C8 C7 N1 C2 0.000 0.000 0
I19 CONST_7 C7 N1 C4 N2 0.000 0.000 0
I19 var_3 C7 N1 C2 C1 117.584 20.000 1
I19 var_4 N1 C2 C3 H31C 70.070 20.000 3
I19 var_5 N1 C2 C1 H11C -144.588 20.000 3
I19 CONST_8 F1 C24 C23 N7 180.000 0.000 0
I19 CONST_9 C24 C23 N7 C9 0.000 0.000 0
I19 CONST_10 C23 N7 C9 N4 180.000 0.000 0
I19 CONST_11 N7 C9 N3 C8 0.000 0.000 0
I19 var_6 N7 C9 N4 C10 149.229 20.000 1
I19 var_7 C9 N4 C10 C15 178.679 20.000 1
I19 CONST_12 N4 C10 C11 C12 180.000 0.000 0
I19 CONST_13 N4 C10 C15 C14 180.000 0.000 0
I19 CONST_14 C10 C15 C14 C13 0.000 0.000 0
I19 CONST_15 C15 C14 C13 C16 180.000 0.000 0
I19 CONST_16 C14 C13 C12 C11 0.000 0.000 0
I19 CONST_17 C13 C12 C11 C10 0.000 0.000 0
I19 var_8 C14 C13 C16 N5 -121.715 20.000 1
I19 var_9 C13 C16 N5 C20 -176.682 20.000 1
I19 var_10 C16 N5 C17 C18 180.000 20.000 1
I19 var_11 C16 N5 C20 C19 150.000 20.000 1
I19 var_12 N5 C20 C19 C18 0.000 20.000 3
I19 var_13 C20 C19 N6 C21 148.522 20.000 1
I19 var_14 C19 N6 C22 H221 18.351 20.000 1
I19 var_15 C19 N6 C21 H211 169.394 20.000 1
I19 var_16 C20 C19 C18 C17 -30.000 20.000 3
I19 var_17 C19 C18 C17 N5 30.000 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
I19 chir_01 C2 C1 C3 N1 negativ
I19 chir_02 N5 C16 C17 C20 positiv
I19 chir_03 C19 C18 C20 N6 negativ
I19 chir_04 N6 C19 C21 C22 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
I19 plan-1 N1 0.020
I19 plan-1 C2 0.020
I19 plan-1 C4 0.020
I19 plan-1 C7 0.020
I19 plan-1 N2 0.020
I19 plan-1 C6 0.020
I19 plan-1 C5 0.020
I19 plan-1 H6 0.020
I19 plan-1 C8 0.020
I19 plan-2 C8 0.020
I19 plan-2 C7 0.020
I19 plan-2 N3 0.020
I19 plan-2 C24 0.020
I19 plan-2 C9 0.020
I19 plan-2 N7 0.020
I19 plan-2 C23 0.020
I19 plan-2 N4 0.020
I19 plan-2 H23 0.020
I19 plan-2 F1 0.020
I19 plan-2 H4 0.020
I19 plan-3 N4 0.020
I19 plan-3 C9 0.020
I19 plan-3 C10 0.020
I19 plan-3 H4 0.020
I19 plan-4 C10 0.020
I19 plan-4 N4 0.020
I19 plan-4 C11 0.020
I19 plan-4 C15 0.020
I19 plan-4 C12 0.020
I19 plan-4 C13 0.020
I19 plan-4 C14 0.020
I19 plan-4 H11 0.020
I19 plan-4 H12 0.020
I19 plan-4 C16 0.020
I19 plan-4 H14 0.020
I19 plan-4 H15 0.020
I19 plan-4 H4 0.020
I19 plan-5 C16 0.020
I19 plan-5 C13 0.020
I19 plan-5 O1 0.020
I19 plan-5 N5 0.020
# ------------------------------------------------------
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