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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
GEQ GEQ '5-{[4-(9H-FLUOREN-9-YL)PIPERAZIN-1-Y' non-polymer 53 30 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GEQ
#
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
GEQ O2B O O 0.000 0.000 0.000 0.000
GEQ C1B C C 0.000 -0.937 0.146 0.760
GEQ C2A C CR6 0.000 -0.952 -0.560 2.057
GEQ C3A C CR16 0.000 -0.426 -1.854 2.155
GEQ H3A H H 0.000 -0.011 -2.332 1.277
GEQ C4A C CR16 0.000 -0.433 -2.519 3.347
GEQ H4A H H 0.000 -0.024 -3.520 3.408
GEQ C5A C CR56 0.000 -0.964 -1.916 4.483
GEQ N9A N NR15 0.000 -1.106 -2.326 5.787
GEQ H9A H H 0.000 -0.805 -3.249 6.159
GEQ C8A C CR15 0.000 -1.703 -1.339 6.524
GEQ H8A H H 0.000 -1.931 -1.405 7.581
GEQ C7A C CR15 0.000 -1.964 -0.279 5.745
GEQ H7A H H 0.000 -2.431 0.648 6.053
GEQ C6A C CR56 0.000 -1.495 -0.614 4.398
GEQ C1A C CR16 0.000 -1.482 0.065 3.182
GEQ H1A H H 0.000 -1.881 1.069 3.112
GEQ N1C N N 0.000 -1.965 0.947 0.417
GEQ C6C C CH2 0.000 -3.177 1.024 1.246
GEQ H6C1 H H 0.000 -3.220 1.992 1.751
GEQ H6C2 H H 0.000 -3.167 0.226 1.992
GEQ C5C C CH2 0.000 -4.398 0.864 0.344
GEQ H5C1 H H 0.000 -5.306 0.993 0.936
GEQ H5C2 H H 0.000 -4.392 -0.135 -0.099
GEQ N4C N NT 0.000 -4.359 1.872 -0.722
GEQ C3C C CH2 0.000 -3.214 1.558 -1.583
GEQ H3C1 H H 0.000 -3.226 2.213 -2.456
GEQ H3C2 H H 0.000 -3.280 0.518 -1.908
GEQ C2C C CH2 0.000 -1.912 1.769 -0.803
GEQ H2C2 H H 0.000 -1.807 2.821 -0.530
GEQ H2C1 H H 0.000 -1.058 1.465 -1.412
GEQ C1D C CH1 0.000 -5.565 1.673 -1.536
GEQ H1D H H 0.000 -5.459 2.187 -2.501
GEQ C1F C CR56 0.000 -5.807 0.201 -1.755
GEQ C6F C CR56 0.000 -7.046 -0.108 -1.199
GEQ C5F C CR16 0.000 -7.518 -1.420 -1.263
GEQ H5F H H 0.000 -8.479 -1.672 -0.833
GEQ C4F C CR16 0.000 -6.759 -2.395 -1.876
GEQ H4F H H 0.000 -7.127 -3.412 -1.928
GEQ C3F C CR16 0.000 -5.528 -2.079 -2.424
GEQ H3F H H 0.000 -4.936 -2.849 -2.902
GEQ C2F C CR16 0.000 -5.054 -0.781 -2.363
GEQ H2F H H 0.000 -4.091 -0.535 -2.793
GEQ C6E C CR56 0.000 -7.643 1.118 -0.613
GEQ C1E C CR56 0.000 -6.778 2.191 -0.802
GEQ C5E C CR16 0.000 -8.855 1.324 0.049
GEQ H5E H H 0.000 -9.536 0.496 0.201
GEQ C4E C CR16 0.000 -9.184 2.581 0.508
GEQ H4E H H 0.000 -10.124 2.739 1.022
GEQ C3E C CR16 0.000 -8.318 3.642 0.314
GEQ H3E H H 0.000 -8.582 4.628 0.676
GEQ C2E C CR16 0.000 -7.116 3.446 -0.340
GEQ H2E H H 0.000 -6.439 4.278 -0.490
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
GEQ O2B n/a C1B START
GEQ C1B O2B N1C .
GEQ C2A C1B C3A .
GEQ C3A C2A C4A .
GEQ H3A C3A . .
GEQ C4A C3A C5A .
GEQ H4A C4A . .
GEQ C5A C4A N9A .
GEQ N9A C5A C8A .
GEQ H9A N9A . .
GEQ C8A N9A C7A .
GEQ H8A C8A . .
GEQ C7A C8A C6A .
GEQ H7A C7A . .
GEQ C6A C7A C1A .
GEQ C1A C6A H1A .
GEQ H1A C1A . .
GEQ N1C C1B C6C .
GEQ C6C N1C C5C .
GEQ H6C1 C6C . .
GEQ H6C2 C6C . .
GEQ C5C C6C N4C .
GEQ H5C1 C5C . .
GEQ H5C2 C5C . .
GEQ N4C C5C C1D .
GEQ C3C N4C C2C .
GEQ H3C1 C3C . .
GEQ H3C2 C3C . .
GEQ C2C C3C H2C1 .
GEQ H2C2 C2C . .
GEQ H2C1 C2C . .
GEQ C1D N4C C1F .
GEQ H1D C1D . .
GEQ C1F C1D C6F .
GEQ C6F C1F C6E .
GEQ C5F C6F C4F .
GEQ H5F C5F . .
GEQ C4F C5F C3F .
GEQ H4F C4F . .
GEQ C3F C4F C2F .
GEQ H3F C3F . .
GEQ C2F C3F H2F .
GEQ H2F C2F . .
GEQ C6E C6F C5E .
GEQ C1E C6E . .
GEQ C5E C6E C4E .
GEQ H5E C5E . .
GEQ C4E C5E C3E .
GEQ H4E C4E . .
GEQ C3E C4E C2E .
GEQ H3E C3E . .
GEQ C2E C3E H2E .
GEQ H2E C2E . END
GEQ C1A C2A . ADD
GEQ C5A C6A . ADD
GEQ N1C C2C . ADD
GEQ C1D C1E . ADD
GEQ C1E C2E . ADD
GEQ C1F C2F . 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
GEQ C1A C2A double 1.390 0.020
GEQ C1A C6A single 1.390 0.020
GEQ H1A C1A single 1.083 0.020
GEQ C3A C2A single 1.390 0.020
GEQ C2A C1B single 1.500 0.020
GEQ C4A C3A double 1.390 0.020
GEQ H3A C3A single 1.083 0.020
GEQ C5A C4A single 1.390 0.020
GEQ H4A C4A single 1.083 0.020
GEQ C5A C6A double 1.490 0.020
GEQ N9A C5A single 1.340 0.020
GEQ C6A C7A single 1.440 0.020
GEQ C7A C8A double 1.380 0.020
GEQ H7A C7A single 1.083 0.020
GEQ C8A N9A single 1.350 0.020
GEQ H8A C8A single 1.083 0.020
GEQ H9A N9A single 1.040 0.020
GEQ C1B O2B double 1.220 0.020
GEQ N1C C1B single 1.330 0.020
GEQ N1C C2C single 1.455 0.020
GEQ C6C N1C single 1.455 0.020
GEQ C2C C3C single 1.524 0.020
GEQ H2C1 C2C single 1.092 0.020
GEQ H2C2 C2C single 1.092 0.020
GEQ C3C N4C single 1.469 0.020
GEQ H3C1 C3C single 1.092 0.020
GEQ H3C2 C3C single 1.092 0.020
GEQ N4C C5C single 1.469 0.020
GEQ C1D N4C single 1.469 0.020
GEQ C5C C6C single 1.524 0.020
GEQ H5C1 C5C single 1.092 0.020
GEQ H5C2 C5C single 1.092 0.020
GEQ H6C1 C6C single 1.092 0.020
GEQ H6C2 C6C single 1.092 0.020
GEQ C1D C1E single 1.460 0.020
GEQ C1F C1D single 1.460 0.020
GEQ H1D C1D single 1.099 0.020
GEQ C1E C2E double 1.390 0.020
GEQ C1E C6E single 1.490 0.020
GEQ C2E C3E single 1.390 0.020
GEQ H2E C2E single 1.083 0.020
GEQ C3E C4E double 1.390 0.020
GEQ H3E C3E single 1.083 0.020
GEQ C4E C5E single 1.390 0.020
GEQ H4E C4E single 1.083 0.020
GEQ C5E C6E double 1.390 0.020
GEQ H5E C5E single 1.083 0.020
GEQ C6E C6F single 1.490 0.020
GEQ C1F C2F double 1.390 0.020
GEQ C6F C1F single 1.490 0.020
GEQ C2F C3F single 1.390 0.020
GEQ H2F C2F single 1.083 0.020
GEQ C3F C4F double 1.390 0.020
GEQ H3F C3F single 1.083 0.020
GEQ C4F C5F single 1.390 0.020
GEQ H4F C4F single 1.083 0.020
GEQ C5F C6F double 1.390 0.020
GEQ H5F C5F 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
GEQ O2B C1B C2A 120.500 3.000
GEQ O2B C1B N1C 123.000 3.000
GEQ C2A C1B N1C 120.000 3.000
GEQ C1B C2A C3A 120.000 3.000
GEQ C1B C2A C1A 120.000 3.000
GEQ C3A C2A C1A 120.000 3.000
GEQ C2A C3A H3A 120.000 3.000
GEQ C2A C3A C4A 120.000 3.000
GEQ H3A C3A C4A 120.000 3.000
GEQ C3A C4A H4A 120.000 3.000
GEQ C3A C4A C5A 120.000 3.000
GEQ H4A C4A C5A 120.000 3.000
GEQ C4A C5A N9A 132.000 3.000
GEQ C4A C5A C6A 120.000 3.000
GEQ N9A C5A C6A 108.000 3.000
GEQ C5A N9A H9A 126.000 3.000
GEQ C5A N9A C8A 108.000 3.000
GEQ H9A N9A C8A 126.000 3.000
GEQ N9A C8A H8A 126.000 3.000
GEQ N9A C8A C7A 108.000 3.000
GEQ H8A C8A C7A 126.000 3.000
GEQ C8A C7A H7A 126.000 3.000
GEQ C8A C7A C6A 108.000 3.000
GEQ H7A C7A C6A 108.000 3.000
GEQ C7A C6A C1A 126.000 3.000
GEQ C7A C6A C5A 120.000 3.000
GEQ C1A C6A C5A 120.000 3.000
GEQ C6A C1A H1A 120.000 3.000
GEQ C6A C1A C2A 120.000 3.000
GEQ H1A C1A C2A 120.000 3.000
GEQ C1B N1C C6C 127.000 3.000
GEQ C1B N1C C2C 127.000 3.000
GEQ C6C N1C C2C 120.000 3.000
GEQ N1C C6C H6C1 109.470 3.000
GEQ N1C C6C H6C2 109.470 3.000
GEQ N1C C6C C5C 105.000 3.000
GEQ H6C1 C6C H6C2 107.900 3.000
GEQ H6C1 C6C C5C 109.470 3.000
GEQ H6C2 C6C C5C 109.470 3.000
GEQ C6C C5C H5C1 109.470 3.000
GEQ C6C C5C H5C2 109.470 3.000
GEQ C6C C5C N4C 109.470 3.000
GEQ H5C1 C5C H5C2 107.900 3.000
GEQ H5C1 C5C N4C 109.470 3.000
GEQ H5C2 C5C N4C 109.470 3.000
GEQ C5C N4C C3C 109.470 3.000
GEQ C5C N4C C1D 109.470 3.000
GEQ C3C N4C C1D 109.470 3.000
GEQ N4C C3C H3C1 109.470 3.000
GEQ N4C C3C H3C2 109.470 3.000
GEQ N4C C3C C2C 109.470 3.000
GEQ H3C1 C3C H3C2 107.900 3.000
GEQ H3C1 C3C C2C 109.470 3.000
GEQ H3C2 C3C C2C 109.470 3.000
GEQ C3C C2C H2C2 109.470 3.000
GEQ C3C C2C H2C1 109.470 3.000
GEQ C3C C2C N1C 105.000 3.000
GEQ H2C2 C2C H2C1 107.900 3.000
GEQ H2C2 C2C N1C 109.470 3.000
GEQ H2C1 C2C N1C 109.470 3.000
GEQ N4C C1D H1D 109.500 3.000
GEQ N4C C1D C1F 109.500 3.000
GEQ N4C C1D C1E 109.500 3.000
GEQ H1D C1D C1F 109.500 3.000
GEQ H1D C1D C1E 109.500 3.000
GEQ C1F C1D C1E 109.500 3.000
GEQ C1D C1F C6F 120.000 3.000
GEQ C1D C1F C2F 120.000 3.000
GEQ C6F C1F C2F 120.000 3.000
GEQ C1F C6F C5F 120.000 3.000
GEQ C1F C6F C6E 120.000 3.000
GEQ C5F C6F C6E 120.000 3.000
GEQ C6F C5F H5F 120.000 3.000
GEQ C6F C5F C4F 120.000 3.000
GEQ H5F C5F C4F 120.000 3.000
GEQ C5F C4F H4F 120.000 3.000
GEQ C5F C4F C3F 120.000 3.000
GEQ H4F C4F C3F 120.000 3.000
GEQ C4F C3F H3F 120.000 3.000
GEQ C4F C3F C2F 120.000 3.000
GEQ H3F C3F C2F 120.000 3.000
GEQ C3F C2F H2F 120.000 3.000
GEQ C3F C2F C1F 120.000 3.000
GEQ H2F C2F C1F 120.000 3.000
GEQ C6F C6E C1E 120.000 3.000
GEQ C6F C6E C5E 120.000 3.000
GEQ C1E C6E C5E 120.000 3.000
GEQ C6E C1E C1D 120.000 3.000
GEQ C6E C1E C2E 120.000 3.000
GEQ C1D C1E C2E 120.000 3.000
GEQ C6E C5E H5E 120.000 3.000
GEQ C6E C5E C4E 120.000 3.000
GEQ H5E C5E C4E 120.000 3.000
GEQ C5E C4E H4E 120.000 3.000
GEQ C5E C4E C3E 120.000 3.000
GEQ H4E C4E C3E 120.000 3.000
GEQ C4E C3E H3E 120.000 3.000
GEQ C4E C3E C2E 120.000 3.000
GEQ H3E C3E C2E 120.000 3.000
GEQ C3E C2E H2E 120.000 3.000
GEQ C3E C2E C1E 120.000 3.000
GEQ H2E C2E C1E 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
GEQ var_1 O2B C1B C2A C3A -36.125 20.000 1
GEQ CONST_1 C1B C2A C3A C4A 180.000 0.000 0
GEQ CONST_2 C2A C3A C4A C5A 0.000 0.000 0
GEQ CONST_3 C3A C4A C5A N9A 180.000 0.000 0
GEQ CONST_4 C4A C5A C6A C7A 180.000 0.000 0
GEQ CONST_5 C4A C5A N9A C8A 180.000 0.000 0
GEQ CONST_6 C5A N9A C8A C7A 0.000 0.000 0
GEQ CONST_7 N9A C8A C7A C6A 0.000 0.000 0
GEQ CONST_8 C8A C7A C6A C1A 180.000 0.000 0
GEQ CONST_9 C7A C6A C1A C2A 180.000 0.000 0
GEQ CONST_10 C6A C1A C2A C1B 180.000 0.000 0
GEQ CONST_11 O2B C1B N1C C6C 180.000 0.000 0
GEQ var_2 C1B N1C C2C C3C 120.000 20.000 1
GEQ var_3 C1B N1C C6C C5C -120.000 20.000 1
GEQ var_4 N1C C6C C5C N4C -60.000 20.000 3
GEQ var_5 C6C C5C N4C C1D 180.000 20.000 1
GEQ var_6 C5C N4C C3C C2C -60.000 20.000 1
GEQ var_7 N4C C3C C2C N1C 60.000 20.000 3
GEQ var_8 C5C N4C C1D C1F -41.922 20.000 1
GEQ CONST_12 N4C C1D C1E C6E -120.000 0.000 0
GEQ CONST_13 N4C C1D C1F C6F 120.000 0.000 0
GEQ CONST_14 C1D C1F C2F C3F 180.000 0.000 0
GEQ CONST_15 C1D C1F C6F C6E 0.000 0.000 0
GEQ CONST_16 C1F C6F C5F C4F 0.000 0.000 0
GEQ CONST_17 C6F C5F C4F C3F 0.000 0.000 0
GEQ CONST_18 C5F C4F C3F C2F 0.000 0.000 0
GEQ CONST_19 C4F C3F C2F C1F 0.000 0.000 0
GEQ CONST_20 C1F C6F C6E C5E 180.000 0.000 0
GEQ CONST_21 C6F C6E C1E C1D 0.000 0.000 0
GEQ CONST_22 C6E C1E C2E C3E 0.000 0.000 0
GEQ CONST_23 C6F C6E C5E C4E 180.000 0.000 0
GEQ CONST_24 C6E C5E C4E C3E 0.000 0.000 0
GEQ CONST_25 C5E C4E C3E C2E 0.000 0.000 0
GEQ CONST_26 C4E C3E C2E C1E 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
GEQ chir_01 N4C C3C C5C C1D positiv
GEQ chir_02 C1D N4C C1E C1F 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
GEQ plan-1 C1A 0.020
GEQ plan-1 C2A 0.020
GEQ plan-1 C6A 0.020
GEQ plan-1 H1A 0.020
GEQ plan-1 C3A 0.020
GEQ plan-1 C4A 0.020
GEQ plan-1 C1B 0.020
GEQ plan-1 H3A 0.020
GEQ plan-1 C5A 0.020
GEQ plan-1 H4A 0.020
GEQ plan-1 N9A 0.020
GEQ plan-1 C7A 0.020
GEQ plan-1 C8A 0.020
GEQ plan-1 H7A 0.020
GEQ plan-1 H8A 0.020
GEQ plan-1 H9A 0.020
GEQ plan-2 C1B 0.020
GEQ plan-2 C2A 0.020
GEQ plan-2 O2B 0.020
GEQ plan-2 N1C 0.020
GEQ plan-3 N1C 0.020
GEQ plan-3 C1B 0.020
GEQ plan-3 C2C 0.020
GEQ plan-3 C6C 0.020
GEQ plan-4 C1E 0.020
GEQ plan-4 C1D 0.020
GEQ plan-4 C2E 0.020
GEQ plan-4 C6E 0.020
GEQ plan-4 C3E 0.020
GEQ plan-4 C4E 0.020
GEQ plan-4 C5E 0.020
GEQ plan-4 H2E 0.020
GEQ plan-4 H3E 0.020
GEQ plan-4 H4E 0.020
GEQ plan-4 H5E 0.020
GEQ plan-4 C6F 0.020
GEQ plan-4 C1F 0.020
GEQ plan-4 C5F 0.020
GEQ plan-4 C2F 0.020
GEQ plan-4 C3F 0.020
GEQ plan-4 C4F 0.020
GEQ plan-4 H2F 0.020
GEQ plan-4 H3F 0.020
GEQ plan-4 H4F 0.020
GEQ plan-4 H5F 0.020
# ------------------------------------------------------
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