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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
IA IA '2'-(3-IODOPHENYL)-5-(4-METHYL-1-PIPE' non-polymer 56 32 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IA
#
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
IA I I I 0.000 0.000 0.000 0.000
IA C4 C CR6 0.000 -1.417 -1.492 -0.394
IA C C CR16 0.000 -1.015 -2.706 -0.921
IA H H H 0.000 0.033 -2.883 -1.128
IA C5 C CR16 0.000 -2.754 -1.259 -0.132
IA H5 H H 0.000 -3.069 -0.305 0.272
IA C1 C CR6 0.000 -3.695 -2.254 -0.389
IA C3 C CR16 0.000 -3.282 -3.478 -0.921
IA H3 H H 0.000 -4.009 -4.254 -1.126
IA C2 C CR16 0.000 -1.946 -3.695 -1.184
IA H2 H H 0.000 -1.624 -4.643 -1.597
IA C6 C CR5 0.000 -5.127 -2.014 -0.106
IA N2 N NRD5 0.000 -5.952 -2.895 0.406
IA C8 C CR56 0.000 -7.180 -2.351 0.534
IA C9 C CR16 0.000 -8.401 -2.841 1.013
IA H9 H H 0.000 -8.469 -3.858 1.378
IA C10 C CR16 0.000 -9.503 -2.041 1.021
IA H10 H H 0.000 -10.444 -2.427 1.392
IA C11 C CR6 0.000 -9.429 -0.723 0.552
IA C12 C CR16 0.000 -8.224 -0.220 0.066
IA H12 H H 0.000 -8.168 0.796 -0.306
IA C7 C CR56 0.000 -7.099 -1.027 0.060
IA N1 N NR15 0.000 -5.789 -0.839 -0.338
IA HN1 H H 0.000 -5.383 0.030 -0.738
IA C13 C CR5 0.000 -10.633 0.133 0.568
IA N4 N NRD5 0.000 -10.648 1.406 0.882
IA C15 C CR56 0.000 -11.916 1.882 0.792
IA C16 C CR16 0.000 -12.485 3.141 1.012
IA H16 H H 0.000 -11.862 3.970 1.322
IA C17 C CR16 0.000 -13.826 3.322 0.836
IA H17 H H 0.000 -14.262 4.299 1.007
IA C18 C CR6 0.000 -14.641 2.263 0.438
IA C19 C CR16 0.000 -14.096 1.008 0.221
IA H19 H H 0.000 -14.732 0.185 -0.081
IA C14 C CR56 0.000 -12.734 0.811 0.391
IA N3 N NR15 0.000 -11.900 -0.282 0.255
IA HN3 H H 0.000 -12.182 -1.242 -0.030
IA N6 N NT 0.000 -16.011 2.468 0.263
IA C23 C CH2 0.000 -16.271 3.879 0.571
IA H231 H H 0.000 -15.644 4.509 -0.063
IA H232 H H 0.000 -16.032 4.070 1.620
IA C22 C CH2 0.000 -17.744 4.200 0.315
IA H221 H H 0.000 -17.939 5.243 0.573
IA H222 H H 0.000 -18.370 3.551 0.932
IA N7 N NT1 1.000 -18.055 3.977 -1.103
IA HN7 H H 0.000 -17.480 4.607 -1.685
IA C24 C CH3 0.000 -19.478 4.251 -1.342
IA H243 H H 0.000 -19.701 4.088 -2.364
IA H242 H H 0.000 -20.067 3.605 -0.745
IA H241 H H 0.000 -19.690 5.257 -1.090
IA C21 C CH2 0.000 -17.759 2.580 -1.452
IA H211 H H 0.000 -17.967 2.419 -2.512
IA H212 H H 0.000 -18.387 1.916 -0.855
IA C20 C CH2 0.000 -16.287 2.285 -1.168
IA H202 H H 0.000 -15.663 2.966 -1.750
IA H201 H H 0.000 -16.063 1.255 -1.454
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
IA I n/a C4 START
IA C4 I C5 .
IA C C4 H .
IA H C . .
IA C5 C4 C1 .
IA H5 C5 . .
IA C1 C5 C6 .
IA C3 C1 C2 .
IA H3 C3 . .
IA C2 C3 H2 .
IA H2 C2 . .
IA C6 C1 N2 .
IA N2 C6 C8 .
IA C8 N2 C9 .
IA C9 C8 C10 .
IA H9 C9 . .
IA C10 C9 C11 .
IA H10 C10 . .
IA C11 C10 C13 .
IA C12 C11 C7 .
IA H12 C12 . .
IA C7 C12 N1 .
IA N1 C7 HN1 .
IA HN1 N1 . .
IA C13 C11 N4 .
IA N4 C13 C15 .
IA C15 N4 C16 .
IA C16 C15 C17 .
IA H16 C16 . .
IA C17 C16 C18 .
IA H17 C17 . .
IA C18 C17 N6 .
IA C19 C18 C14 .
IA H19 C19 . .
IA C14 C19 N3 .
IA N3 C14 HN3 .
IA HN3 N3 . .
IA N6 C18 C23 .
IA C23 N6 C22 .
IA H231 C23 . .
IA H232 C23 . .
IA C22 C23 N7 .
IA H221 C22 . .
IA H222 C22 . .
IA N7 C22 C21 .
IA HN7 N7 . .
IA C24 N7 H241 .
IA H243 C24 . .
IA H242 C24 . .
IA H241 C24 . .
IA C21 N7 C20 .
IA H211 C21 . .
IA H212 C21 . .
IA C20 C21 H201 .
IA H202 C20 . .
IA H201 C20 . END
IA C C2 . ADD
IA C6 N1 . ADD
IA C7 C8 . ADD
IA C13 N3 . ADD
IA C14 C15 . ADD
IA N6 C20 . 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
IA C C2 double 1.390 0.020
IA C C4 single 1.390 0.020
IA H C single 1.083 0.020
IA C3 C1 double 1.390 0.020
IA C1 C5 single 1.390 0.020
IA C6 C1 single 1.490 0.020
IA C2 C3 single 1.390 0.020
IA H2 C2 single 1.083 0.020
IA H3 C3 single 1.083 0.020
IA C5 C4 double 1.390 0.020
IA C4 I single 2.090 0.020
IA H5 C5 single 1.083 0.020
IA C6 N1 single 1.340 0.020
IA N2 C6 double 1.350 0.020
IA C7 C8 double 1.490 0.020
IA C7 C12 single 1.390 0.020
IA N1 C7 single 1.340 0.020
IA C9 C8 single 1.390 0.020
IA C8 N2 single 1.350 0.020
IA C10 C9 double 1.390 0.020
IA H9 C9 single 1.083 0.020
IA C11 C10 single 1.390 0.020
IA H10 C10 single 1.083 0.020
IA C12 C11 double 1.390 0.020
IA C13 C11 single 1.490 0.020
IA H12 C12 single 1.083 0.020
IA HN1 N1 single 1.040 0.020
IA C13 N3 single 1.340 0.020
IA N4 C13 double 1.350 0.020
IA C14 C15 double 1.490 0.020
IA C14 C19 single 1.390 0.020
IA N3 C14 single 1.340 0.020
IA C16 C15 single 1.390 0.020
IA C15 N4 single 1.350 0.020
IA C17 C16 double 1.390 0.020
IA H16 C16 single 1.083 0.020
IA C18 C17 single 1.390 0.020
IA H17 C17 single 1.083 0.020
IA C19 C18 double 1.390 0.020
IA N6 C18 single 1.405 0.020
IA H19 C19 single 1.083 0.020
IA HN3 N3 single 1.040 0.020
IA N6 C20 single 1.469 0.020
IA C23 N6 single 1.469 0.020
IA C21 N7 single 1.472 0.020
IA N7 C22 single 1.472 0.020
IA C24 N7 single 1.472 0.020
IA HN7 N7 single 1.033 0.020
IA C20 C21 single 1.524 0.020
IA H201 C20 single 1.092 0.020
IA H202 C20 single 1.092 0.020
IA H211 C21 single 1.092 0.020
IA H212 C21 single 1.092 0.020
IA C22 C23 single 1.524 0.020
IA H221 C22 single 1.092 0.020
IA H222 C22 single 1.092 0.020
IA H231 C23 single 1.092 0.020
IA H232 C23 single 1.092 0.020
IA H241 C24 single 1.059 0.020
IA H242 C24 single 1.059 0.020
IA H243 C24 single 1.059 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
IA I C4 C 120.000 3.000
IA I C4 C5 120.000 3.000
IA C C4 C5 120.000 3.000
IA C4 C H 120.000 3.000
IA C4 C C2 120.000 3.000
IA H C C2 120.000 3.000
IA C4 C5 H5 120.000 3.000
IA C4 C5 C1 120.000 3.000
IA H5 C5 C1 120.000 3.000
IA C5 C1 C3 120.000 3.000
IA C5 C1 C6 120.000 3.000
IA C3 C1 C6 120.000 3.000
IA C1 C3 H3 120.000 3.000
IA C1 C3 C2 120.000 3.000
IA H3 C3 C2 120.000 3.000
IA C3 C2 H2 120.000 3.000
IA C3 C2 C 120.000 3.000
IA H2 C2 C 120.000 3.000
IA C1 C6 N2 126.000 3.000
IA C1 C6 N1 108.000 3.000
IA N2 C6 N1 108.000 3.000
IA C6 N2 C8 108.000 3.000
IA N2 C8 C9 132.000 3.000
IA N2 C8 C7 108.000 3.000
IA C9 C8 C7 120.000 3.000
IA C8 C9 H9 120.000 3.000
IA C8 C9 C10 120.000 3.000
IA H9 C9 C10 120.000 3.000
IA C9 C10 H10 120.000 3.000
IA C9 C10 C11 120.000 3.000
IA H10 C10 C11 120.000 3.000
IA C10 C11 C12 120.000 3.000
IA C10 C11 C13 120.000 3.000
IA C12 C11 C13 120.000 3.000
IA C11 C12 H12 120.000 3.000
IA C11 C12 C7 120.000 3.000
IA H12 C12 C7 120.000 3.000
IA C12 C7 N1 132.000 3.000
IA C12 C7 C8 120.000 3.000
IA N1 C7 C8 108.000 3.000
IA C7 N1 HN1 126.000 3.000
IA C7 N1 C6 108.000 3.000
IA HN1 N1 C6 126.000 3.000
IA C11 C13 N4 126.000 3.000
IA C11 C13 N3 108.000 3.000
IA N4 C13 N3 108.000 3.000
IA C13 N4 C15 108.000 3.000
IA N4 C15 C16 132.000 3.000
IA N4 C15 C14 108.000 3.000
IA C16 C15 C14 120.000 3.000
IA C15 C16 H16 120.000 3.000
IA C15 C16 C17 120.000 3.000
IA H16 C16 C17 120.000 3.000
IA C16 C17 H17 120.000 3.000
IA C16 C17 C18 120.000 3.000
IA H17 C17 C18 120.000 3.000
IA C17 C18 C19 120.000 3.000
IA C17 C18 N6 120.000 3.000
IA C19 C18 N6 120.000 3.000
IA C18 C19 H19 120.000 3.000
IA C18 C19 C14 120.000 3.000
IA H19 C19 C14 120.000 3.000
IA C19 C14 N3 132.000 3.000
IA C19 C14 C15 120.000 3.000
IA N3 C14 C15 108.000 3.000
IA C14 N3 HN3 126.000 3.000
IA C14 N3 C13 108.000 3.000
IA HN3 N3 C13 126.000 3.000
IA C18 N6 C23 109.500 3.000
IA C18 N6 C20 109.500 3.000
IA C23 N6 C20 109.470 3.000
IA N6 C23 H231 109.470 3.000
IA N6 C23 H232 109.470 3.000
IA N6 C23 C22 109.470 3.000
IA H231 C23 H232 107.900 3.000
IA H231 C23 C22 109.470 3.000
IA H232 C23 C22 109.470 3.000
IA C23 C22 H221 109.470 3.000
IA C23 C22 H222 109.470 3.000
IA C23 C22 N7 109.500 3.000
IA H221 C22 H222 107.900 3.000
IA H221 C22 N7 109.500 3.000
IA H222 C22 N7 109.500 3.000
IA C22 N7 HN7 109.500 3.000
IA C22 N7 C24 109.500 3.000
IA C22 N7 C21 109.500 3.000
IA HN7 N7 C24 109.500 3.000
IA HN7 N7 C21 109.500 3.000
IA C24 N7 C21 109.500 3.000
IA N7 C24 H243 109.500 3.000
IA N7 C24 H242 109.500 3.000
IA N7 C24 H241 109.500 3.000
IA H243 C24 H242 109.470 3.000
IA H243 C24 H241 109.470 3.000
IA H242 C24 H241 109.470 3.000
IA N7 C21 H211 109.500 3.000
IA N7 C21 H212 109.500 3.000
IA N7 C21 C20 109.500 3.000
IA H211 C21 H212 107.900 3.000
IA H211 C21 C20 109.470 3.000
IA H212 C21 C20 109.470 3.000
IA C21 C20 H202 109.470 3.000
IA C21 C20 H201 109.470 3.000
IA C21 C20 N6 109.470 3.000
IA H202 C20 H201 107.900 3.000
IA H202 C20 N6 109.470 3.000
IA H201 C20 N6 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
IA CONST_1 I C4 C C2 180.000 0.000 0
IA CONST_2 C4 C C2 C3 0.000 0.000 0
IA CONST_3 I C4 C5 C1 180.000 0.000 0
IA CONST_4 C4 C5 C1 C6 180.000 0.000 0
IA CONST_5 C5 C1 C3 C2 0.000 0.000 0
IA CONST_6 C1 C3 C2 C 0.000 0.000 0
IA var_1 C5 C1 C6 N2 -140.280 20.000 1
IA CONST_7 C1 C6 N1 C7 180.000 0.000 0
IA CONST_8 C1 C6 N2 C8 180.000 0.000 0
IA CONST_9 C6 N2 C8 C9 180.000 0.000 0
IA CONST_10 N2 C8 C9 C10 180.000 0.000 0
IA CONST_11 C8 C9 C10 C11 0.000 0.000 0
IA CONST_12 C9 C10 C11 C13 180.000 0.000 0
IA CONST_13 C10 C11 C12 C7 0.000 0.000 0
IA CONST_14 C11 C12 C7 N1 180.000 0.000 0
IA CONST_15 C12 C7 C8 N2 180.000 0.000 0
IA CONST_16 C12 C7 N1 C6 180.000 0.000 0
IA var_2 C10 C11 C13 N4 140.309 20.000 1
IA CONST_17 C11 C13 N3 C14 180.000 0.000 0
IA CONST_18 C11 C13 N4 C15 180.000 0.000 0
IA CONST_19 C13 N4 C15 C16 180.000 0.000 0
IA CONST_20 N4 C15 C16 C17 180.000 0.000 0
IA CONST_21 C15 C16 C17 C18 0.000 0.000 0
IA CONST_22 C16 C17 C18 N6 180.000 0.000 0
IA CONST_23 C17 C18 C19 C14 0.000 0.000 0
IA CONST_24 C18 C19 C14 N3 180.000 0.000 0
IA CONST_25 C19 C14 C15 N4 180.000 0.000 0
IA CONST_26 C19 C14 N3 C13 180.000 0.000 0
IA var_3 C17 C18 N6 C23 0.008 20.000 1
IA var_4 C18 N6 C20 C21 180.000 20.000 1
IA var_5 C18 N6 C23 C22 180.000 20.000 1
IA var_6 N6 C23 C22 N7 -60.000 20.000 3
IA var_7 C23 C22 N7 C21 60.000 20.000 1
IA var_8 C22 N7 C24 H241 60.120 20.000 1
IA var_9 C22 N7 C21 C20 -60.000 20.000 1
IA var_10 N7 C21 C20 N6 60.000 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
IA chir_01 N6 C18 C20 C23 positiv
IA chir_02 N7 C21 C22 C24 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
IA plan-1 C 0.020
IA plan-1 C2 0.020
IA plan-1 C4 0.020
IA plan-1 H 0.020
IA plan-1 C1 0.020
IA plan-1 C3 0.020
IA plan-1 C5 0.020
IA plan-1 C6 0.020
IA plan-1 H2 0.020
IA plan-1 H3 0.020
IA plan-1 I 0.020
IA plan-1 H5 0.020
IA plan-2 C6 0.020
IA plan-2 C1 0.020
IA plan-2 N1 0.020
IA plan-2 N2 0.020
IA plan-2 C7 0.020
IA plan-2 HN1 0.020
IA plan-2 C8 0.020
IA plan-2 C9 0.020
IA plan-2 C10 0.020
IA plan-2 C11 0.020
IA plan-2 C12 0.020
IA plan-2 H9 0.020
IA plan-2 H10 0.020
IA plan-2 C13 0.020
IA plan-2 H12 0.020
IA plan-3 C13 0.020
IA plan-3 C11 0.020
IA plan-3 N3 0.020
IA plan-3 N4 0.020
IA plan-3 C14 0.020
IA plan-3 HN3 0.020
IA plan-3 C15 0.020
IA plan-3 C16 0.020
IA plan-3 C17 0.020
IA plan-3 C18 0.020
IA plan-3 C19 0.020
IA plan-3 H16 0.020
IA plan-3 H17 0.020
IA plan-3 N6 0.020
IA plan-3 H19 0.020
# ------------------------------------------------------
|
