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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
2IC 2IC '"5-[(5S,9R)-9-(4-CYANOPHENYL)-3-(3,5' non-polymer 56 37 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2IC
#
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
2IC CL57 CL CL 0.000 0.000 0.000 0.000
2IC C5 C CR6 0.000 -1.606 -0.402 0.468
2IC C3 C CR16 0.000 -1.891 -1.673 0.967
2IC H3 H H 0.000 -1.101 -2.408 1.059
2IC C6 C CR16 0.000 -2.625 0.544 0.347
2IC H6 H H 0.000 -2.403 1.530 -0.041
2IC C8 C CR6 0.000 -3.931 0.221 0.726
2IC C9 C CR16 0.000 -4.211 -1.053 1.226
2IC H9 H H 0.000 -5.222 -1.308 1.520
2IC C2 C CR6 0.000 -3.193 -1.998 1.346
2IC CL1 CL CL 0.000 -3.542 -3.567 1.961
2IC N11 N NR5 0.000 -4.975 1.190 0.602
2IC C50 C CR5 0.000 -6.309 0.889 0.364
2IC O51 O O 0.000 -6.822 -0.205 0.158
2IC C14 C CT 0.000 -7.125 2.193 0.352
2IC N13 N NR5 0.000 -6.061 3.160 0.547
2IC C52 C CH3 0.000 -6.296 4.593 0.634
2IC H523 H H 0.000 -7.313 4.763 0.863
2IC H522 H H 0.000 -5.685 4.998 1.395
2IC H521 H H 0.000 -6.057 5.040 -0.293
2IC C12 C CR5 0.000 -4.799 2.569 0.713
2IC O56 O O 0.000 -3.770 3.190 0.957
2IC C22 C CH1 0.000 -8.242 2.220 1.428
2IC H22 H H 0.000 -8.375 3.272 1.718
2IC C24 C CR6 0.000 -7.970 1.448 2.704
2IC C25 C CR16 0.000 -6.873 1.780 3.502
2IC H25 H H 0.000 -6.215 2.589 3.208
2IC C32 C CR16 0.000 -8.816 0.406 3.085
2IC H32 H H 0.000 -9.668 0.148 2.468
2IC C30 C CR16 0.000 -8.567 -0.303 4.259
2IC H30 H H 0.000 -9.224 -1.112 4.553
2IC C29 C CR6 0.000 -7.471 0.029 5.055
2IC C34 C CSP 0.000 -7.215 -0.698 6.258
2IC N35 N NS 0.000 -7.006 -1.289 7.237
2IC C27 C CR16 0.000 -6.624 1.070 4.676
2IC H27 H H 0.000 -5.773 1.328 5.294
2IC C19 C CH2 0.000 -9.479 1.830 0.610
2IC H191 H H 0.000 -10.418 2.148 1.067
2IC H192 H H 0.000 -9.529 0.763 0.383
2IC N18 N NT 0.000 -9.256 2.583 -0.626
2IC C15 C CH2 0.000 -7.855 2.339 -0.999
2IC H152 H H 0.000 -7.428 3.175 -1.556
2IC H151 H H 0.000 -7.739 1.420 -1.578
2IC C36 C CH2 0.000 -10.187 2.214 -1.681
2IC H361 H H 0.000 -11.201 2.405 -1.323
2IC H362 H H 0.000 -10.068 1.148 -1.883
2IC C39 C CR5 0.000 -9.945 2.994 -2.942
2IC C44 C CR15 0.000 -9.126 2.667 -3.982
2IC H44 H H 0.000 -8.525 1.768 -4.028
2IC C43 C CR5 0.000 -9.163 3.661 -5.002
2IC C41 C CR15 0.000 -10.011 4.698 -4.684
2IC H41 H H 0.000 -10.184 5.556 -5.322
2IC S40 S S2 0.000 -10.760 4.471 -3.161
2IC C46 C C 0.000 -8.415 3.624 -6.231
2IC O47 O OC -0.500 -8.439 4.490 -7.134
2IC O48 O OC -0.500 -7.698 2.604 -6.338
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
2IC CL57 n/a C5 START
2IC C5 CL57 C6 .
2IC C3 C5 H3 .
2IC H3 C3 . .
2IC C6 C5 C8 .
2IC H6 C6 . .
2IC C8 C6 N11 .
2IC C9 C8 C2 .
2IC H9 C9 . .
2IC C2 C9 CL1 .
2IC CL1 C2 . .
2IC N11 C8 C50 .
2IC C50 N11 C14 .
2IC O51 C50 . .
2IC C14 C50 C22 .
2IC N13 C14 C12 .
2IC C52 N13 H521 .
2IC H523 C52 . .
2IC H522 C52 . .
2IC H521 C52 . .
2IC C12 N13 O56 .
2IC O56 C12 . .
2IC C22 C14 C19 .
2IC H22 C22 . .
2IC C24 C22 C32 .
2IC C25 C24 H25 .
2IC H25 C25 . .
2IC C32 C24 C30 .
2IC H32 C32 . .
2IC C30 C32 C29 .
2IC H30 C30 . .
2IC C29 C30 C27 .
2IC C34 C29 N35 .
2IC N35 C34 . .
2IC C27 C29 H27 .
2IC H27 C27 . .
2IC C19 C22 N18 .
2IC H191 C19 . .
2IC H192 C19 . .
2IC N18 C19 C36 .
2IC C15 N18 H151 .
2IC H152 C15 . .
2IC H151 C15 . .
2IC C36 N18 C39 .
2IC H361 C36 . .
2IC H362 C36 . .
2IC C39 C36 C44 .
2IC C44 C39 C43 .
2IC H44 C44 . .
2IC C43 C44 C46 .
2IC C41 C43 S40 .
2IC H41 C41 . .
2IC S40 C41 . .
2IC C46 C43 O48 .
2IC O47 C46 . .
2IC O48 C46 . END
2IC C2 C3 . ADD
2IC C12 N11 . ADD
2IC C14 C15 . ADD
2IC C27 C25 . ADD
2IC C39 S40 . 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
2IC CL1 C2 single 1.795 0.020
2IC C2 C9 double 1.390 0.020
2IC C2 C3 single 1.390 0.020
2IC C3 C5 double 1.390 0.020
2IC H3 C3 single 1.083 0.020
2IC C9 C8 single 1.390 0.020
2IC N11 C8 single 1.337 0.020
2IC C8 C6 double 1.390 0.020
2IC H9 C9 single 1.083 0.020
2IC C12 N11 single 1.337 0.020
2IC C12 N13 single 1.337 0.020
2IC O56 C12 double 1.285 0.020
2IC C22 C14 single 1.524 0.020
2IC C14 C15 single 1.524 0.020
2IC C14 C50 single 1.500 0.020
2IC N13 C14 single 1.485 0.020
2IC C15 N18 single 1.469 0.020
2IC H151 C15 single 1.092 0.020
2IC H152 C15 single 1.092 0.020
2IC C36 N18 single 1.469 0.020
2IC N18 C19 single 1.469 0.020
2IC C19 C22 single 1.524 0.020
2IC H191 C19 single 1.092 0.020
2IC H192 C19 single 1.092 0.020
2IC C24 C22 single 1.480 0.020
2IC H22 C22 single 1.099 0.020
2IC C32 C24 single 1.390 0.020
2IC C25 C24 double 1.390 0.020
2IC C27 C29 double 1.390 0.020
2IC C27 C25 single 1.390 0.020
2IC H27 C27 single 1.083 0.020
2IC C30 C32 double 1.390 0.020
2IC C29 C30 single 1.390 0.020
2IC H30 C30 single 1.083 0.020
2IC H32 C32 single 1.083 0.020
2IC N35 C34 triple 1.158 0.020
2IC C34 C29 single 1.285 0.020
2IC C6 C5 single 1.390 0.020
2IC C5 CL57 single 1.795 0.020
2IC H6 C6 single 1.083 0.020
2IC C50 N11 single 1.337 0.020
2IC C52 N13 single 1.485 0.020
2IC H25 C25 single 1.083 0.020
2IC C39 C36 single 1.510 0.020
2IC H361 C36 single 1.092 0.020
2IC H362 C36 single 1.092 0.020
2IC C44 C39 double 1.387 0.020
2IC C39 S40 single 1.745 0.020
2IC S40 C41 single 1.745 0.020
2IC C41 C43 double 1.387 0.020
2IC H41 C41 single 1.083 0.020
2IC C46 C43 single 1.490 0.020
2IC C43 C44 single 1.387 0.020
2IC H44 C44 single 1.083 0.020
2IC O47 C46 deloc 1.250 0.020
2IC O48 C46 deloc 1.250 0.020
2IC O51 C50 double 1.285 0.020
2IC H521 C52 single 1.059 0.020
2IC H522 C52 single 1.059 0.020
2IC H523 C52 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
2IC CL57 C5 C3 120.000 3.000
2IC CL57 C5 C6 120.000 3.000
2IC C3 C5 C6 120.000 3.000
2IC C5 C3 H3 120.000 3.000
2IC C5 C3 C2 120.000 3.000
2IC H3 C3 C2 120.000 3.000
2IC C5 C6 H6 120.000 3.000
2IC C5 C6 C8 120.000 3.000
2IC H6 C6 C8 120.000 3.000
2IC C6 C8 C9 120.000 3.000
2IC C6 C8 N11 132.000 3.000
2IC C9 C8 N11 132.000 3.000
2IC C8 C9 H9 120.000 3.000
2IC C8 C9 C2 120.000 3.000
2IC H9 C9 C2 120.000 3.000
2IC C9 C2 CL1 120.000 3.000
2IC C9 C2 C3 120.000 3.000
2IC CL1 C2 C3 120.000 3.000
2IC C8 N11 C50 108.000 3.000
2IC C8 N11 C12 108.000 3.000
2IC C50 N11 C12 108.000 3.000
2IC N11 C50 O51 108.000 3.000
2IC N11 C50 C14 108.000 3.000
2IC O51 C50 C14 108.000 3.000
2IC C50 C14 N13 109.500 3.000
2IC C50 C14 C22 109.470 3.000
2IC C50 C14 C15 109.470 3.000
2IC N13 C14 C22 109.500 3.000
2IC N13 C14 C15 109.500 3.000
2IC C22 C14 C15 111.000 3.000
2IC C14 N13 C52 108.000 3.000
2IC C14 N13 C12 108.000 3.000
2IC C52 N13 C12 126.000 3.000
2IC N13 C52 H523 109.470 3.000
2IC N13 C52 H522 109.470 3.000
2IC N13 C52 H521 109.470 3.000
2IC H523 C52 H522 109.470 3.000
2IC H523 C52 H521 109.470 3.000
2IC H522 C52 H521 109.470 3.000
2IC N13 C12 O56 108.000 3.000
2IC N13 C12 N11 108.000 3.000
2IC O56 C12 N11 108.000 3.000
2IC C14 C22 H22 108.340 3.000
2IC C14 C22 C24 109.470 3.000
2IC C14 C22 C19 111.000 3.000
2IC H22 C22 C24 109.470 3.000
2IC H22 C22 C19 108.340 3.000
2IC C24 C22 C19 109.470 3.000
2IC C22 C24 C25 120.000 3.000
2IC C22 C24 C32 120.000 3.000
2IC C25 C24 C32 120.000 3.000
2IC C24 C25 H25 120.000 3.000
2IC C24 C25 C27 120.000 3.000
2IC H25 C25 C27 120.000 3.000
2IC C24 C32 H32 120.000 3.000
2IC C24 C32 C30 120.000 3.000
2IC H32 C32 C30 120.000 3.000
2IC C32 C30 H30 120.000 3.000
2IC C32 C30 C29 120.000 3.000
2IC H30 C30 C29 120.000 3.000
2IC C30 C29 C34 120.000 3.000
2IC C30 C29 C27 120.000 3.000
2IC C34 C29 C27 120.000 3.000
2IC C29 C34 N35 180.000 3.000
2IC C29 C27 H27 120.000 3.000
2IC C29 C27 C25 120.000 3.000
2IC H27 C27 C25 120.000 3.000
2IC C22 C19 H191 109.470 3.000
2IC C22 C19 H192 109.470 3.000
2IC C22 C19 N18 109.500 3.000
2IC H191 C19 H192 107.900 3.000
2IC H191 C19 N18 109.470 3.000
2IC H192 C19 N18 109.470 3.000
2IC C19 N18 C15 109.470 3.000
2IC C19 N18 C36 109.470 3.000
2IC C15 N18 C36 109.470 3.000
2IC N18 C15 H152 109.470 3.000
2IC N18 C15 H151 109.470 3.000
2IC N18 C15 C14 109.500 3.000
2IC H152 C15 H151 107.900 3.000
2IC H152 C15 C14 109.470 3.000
2IC H151 C15 C14 109.470 3.000
2IC N18 C36 H361 109.470 3.000
2IC N18 C36 H362 109.470 3.000
2IC N18 C36 C39 109.500 3.000
2IC H361 C36 H362 107.900 3.000
2IC H361 C36 C39 109.470 3.000
2IC H362 C36 C39 109.470 3.000
2IC C36 C39 C44 126.000 3.000
2IC C36 C39 S40 108.000 3.000
2IC C44 C39 S40 108.000 3.000
2IC C39 C44 H44 126.000 3.000
2IC C39 C44 C43 108.000 3.000
2IC H44 C44 C43 126.000 3.000
2IC C44 C43 C41 108.000 3.000
2IC C44 C43 C46 126.000 3.000
2IC C41 C43 C46 126.000 3.000
2IC C43 C41 H41 126.000 3.000
2IC C43 C41 S40 108.000 3.000
2IC H41 C41 S40 108.000 3.000
2IC C41 S40 C39 91.152 3.000
2IC C43 C46 O47 120.000 3.000
2IC C43 C46 O48 120.000 3.000
2IC O47 C46 O48 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
2IC CONST_1 CL57 C5 C3 C2 180.000 0.000 0
2IC CONST_2 CL57 C5 C6 C8 180.000 0.000 0
2IC CONST_3 C5 C6 C8 N11 180.000 0.000 0
2IC CONST_4 C6 C8 C9 C2 0.000 0.000 0
2IC CONST_5 C8 C9 C2 CL1 180.000 0.000 0
2IC CONST_6 C9 C2 C3 C5 0.000 0.000 0
2IC var_1 C6 C8 N11 C50 150.016 20.000 1
2IC CONST_7 C8 N11 C50 C14 180.000 0.000 0
2IC CONST_8 N11 C50 C14 C22 -120.000 0.000 0
2IC var_2 C50 C14 C15 N18 120.000 20.000 1
2IC CONST_9 C50 C14 N13 C12 0.000 0.000 0
2IC var_3 C14 N13 C52 H521 -100.976 20.000 1
2IC CONST_10 C14 N13 C12 O56 180.000 0.000 0
2IC CONST_11 N13 C12 N11 C8 180.000 0.000 0
2IC var_4 C50 C14 C22 C19 -90.000 20.000 1
2IC var_5 C14 C22 C24 C32 -120.175 20.000 1
2IC CONST_12 C22 C24 C25 C27 180.000 0.000 0
2IC CONST_13 C22 C24 C32 C30 180.000 0.000 0
2IC CONST_14 C24 C32 C30 C29 0.000 0.000 0
2IC CONST_15 C32 C30 C29 C27 0.000 0.000 0
2IC var_6 C30 C29 C34 N35 -150.459 20.000 1
2IC CONST_16 C30 C29 C27 C25 0.000 0.000 0
2IC CONST_17 C29 C27 C25 C24 0.000 0.000 0
2IC var_7 C14 C22 C19 N18 -30.000 20.000 3
2IC var_8 C22 C19 N18 C36 180.000 20.000 1
2IC var_9 C19 N18 C15 C14 -30.000 20.000 1
2IC var_10 C19 N18 C36 C39 -179.988 20.000 1
2IC var_11 N18 C36 C39 C44 90.028 20.000 2
2IC CONST_18 C36 C39 S40 C41 180.000 0.000 0
2IC CONST_19 C36 C39 C44 C43 180.000 0.000 0
2IC CONST_20 C39 C44 C43 C46 180.000 0.000 0
2IC CONST_21 C44 C43 C41 S40 0.000 0.000 0
2IC CONST_22 C43 C41 S40 C39 0.000 0.000 0
2IC var_12 C44 C43 C46 O48 -0.004 20.000 1
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
2IC chir_01 C14 C15 C22 N13 positiv
2IC chir_02 N18 C15 C19 C36 positiv
2IC chir_03 C22 C14 C19 C24 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
2IC plan-1 C2 0.020
2IC plan-1 C3 0.020
2IC plan-1 C9 0.020
2IC plan-1 CL1 0.020
2IC plan-1 C8 0.020
2IC plan-1 C5 0.020
2IC plan-1 C6 0.020
2IC plan-1 H3 0.020
2IC plan-1 N11 0.020
2IC plan-1 H9 0.020
2IC plan-1 CL57 0.020
2IC plan-1 H6 0.020
2IC plan-2 C12 0.020
2IC plan-2 N11 0.020
2IC plan-2 N13 0.020
2IC plan-2 O56 0.020
2IC plan-2 C14 0.020
2IC plan-2 C50 0.020
2IC plan-2 C8 0.020
2IC plan-2 C52 0.020
2IC plan-2 O51 0.020
2IC plan-3 C24 0.020
2IC plan-3 C22 0.020
2IC plan-3 C32 0.020
2IC plan-3 C25 0.020
2IC plan-3 C27 0.020
2IC plan-3 C30 0.020
2IC plan-3 C29 0.020
2IC plan-3 H27 0.020
2IC plan-3 H30 0.020
2IC plan-3 H32 0.020
2IC plan-3 H25 0.020
2IC plan-3 C34 0.020
2IC plan-4 C39 0.020
2IC plan-4 C36 0.020
2IC plan-4 S40 0.020
2IC plan-4 C44 0.020
2IC plan-4 C41 0.020
2IC plan-4 C43 0.020
2IC plan-4 H41 0.020
2IC plan-4 C46 0.020
2IC plan-4 H44 0.020
2IC plan-5 C46 0.020
2IC plan-5 C43 0.020
2IC plan-5 O47 0.020
2IC plan-5 O48 0.020
# ------------------------------------------------------
|
