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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
IN7 IN7 '[4-(4-PHENYL-PIPERIDIN-1-YL)-BENZENE' non-polymer 47 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IN7
#
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
IN7 O4 O OC -0.500 0.000 0.000 0.000
IN7 C9 C C 0.000 -0.727 0.897 -0.481
IN7 O3 O OC -0.500 -0.405 1.456 -1.552
IN7 C8 C CH2 0.000 -1.991 1.303 0.232
IN7 H81 H H 0.000 -2.848 1.133 -0.423
IN7 H82 H H 0.000 -1.937 2.363 0.491
IN7 N2 N NH1 0.000 -2.142 0.508 1.452
IN7 HN2 H H 0.000 -1.448 -0.185 1.692
IN7 S S ST 0.000 -3.451 0.743 2.437
IN7 O2 O OS 0.000 -3.389 -0.285 3.415
IN7 O1 O OS 0.000 -3.481 2.137 2.712
IN7 C4 C CR6 0.000 -4.896 0.411 1.484
IN7 C3 C CR16 0.000 -5.417 -0.868 1.444
IN7 H3 H H 0.000 -4.937 -1.664 1.999
IN7 C2 C CR16 0.000 -6.549 -1.131 0.698
IN7 H2 H H 0.000 -6.958 -2.134 0.668
IN7 C5 C CR16 0.000 -5.508 1.433 0.782
IN7 H5 H H 0.000 -5.103 2.437 0.822
IN7 C6 C CR16 0.000 -6.637 1.176 0.029
IN7 H6 H H 0.000 -7.112 1.974 -0.528
IN7 C1 C CR6 0.000 -7.163 -0.108 -0.012
IN7 N1 N NT 0.000 -8.307 -0.371 -0.769
IN7 C18 C CH2 0.000 -7.901 -1.275 -1.848
IN7 H181 H H 0.000 -7.501 -2.195 -1.416
IN7 H182 H H 0.000 -7.129 -0.793 -2.451
IN7 C7 C CH2 0.000 -9.107 -1.605 -2.729
IN7 H72 H H 0.000 -9.889 -2.065 -2.122
IN7 H71 H H 0.000 -8.806 -2.298 -3.518
IN7 C15 C CH2 0.000 -8.704 0.897 -1.387
IN7 H151 H H 0.000 -7.889 1.262 -2.016
IN7 H152 H H 0.000 -8.915 1.629 -0.605
IN7 C13 C CH2 0.000 -9.955 0.688 -2.243
IN7 H131 H H 0.000 -10.261 1.639 -2.683
IN7 H132 H H 0.000 -10.764 0.299 -1.620
IN7 C11 C CH1 0.000 -9.640 -0.315 -3.358
IN7 H11 H H 0.000 -8.881 0.108 -4.030
IN7 C16 C CR6 0.000 -10.896 -0.614 -4.137
IN7 C14 C CR16 0.000 -10.950 -0.340 -5.491
IN7 H14 H H 0.000 -10.091 0.089 -5.992
IN7 C12 C CR16 0.000 -12.101 -0.614 -6.206
IN7 H12 H H 0.000 -12.144 -0.399 -7.266
IN7 C17 C CR16 0.000 -11.989 -1.166 -3.499
IN7 H17 H H 0.000 -11.944 -1.387 -2.440
IN7 C19 C CR16 0.000 -13.142 -1.436 -4.214
IN7 H19 H H 0.000 -14.002 -1.863 -3.712
IN7 C10 C CR16 0.000 -13.198 -1.161 -5.566
IN7 H10 H H 0.000 -14.100 -1.375 -6.126
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
IN7 O4 n/a C9 START
IN7 C9 O4 C8 .
IN7 O3 C9 . .
IN7 C8 C9 N2 .
IN7 H81 C8 . .
IN7 H82 C8 . .
IN7 N2 C8 S .
IN7 HN2 N2 . .
IN7 S N2 C4 .
IN7 O2 S . .
IN7 O1 S . .
IN7 C4 S C5 .
IN7 C3 C4 C2 .
IN7 H3 C3 . .
IN7 C2 C3 H2 .
IN7 H2 C2 . .
IN7 C5 C4 C6 .
IN7 H5 C5 . .
IN7 C6 C5 C1 .
IN7 H6 C6 . .
IN7 C1 C6 N1 .
IN7 N1 C1 C15 .
IN7 C18 N1 C7 .
IN7 H181 C18 . .
IN7 H182 C18 . .
IN7 C7 C18 H71 .
IN7 H72 C7 . .
IN7 H71 C7 . .
IN7 C15 N1 C13 .
IN7 H151 C15 . .
IN7 H152 C15 . .
IN7 C13 C15 C11 .
IN7 H131 C13 . .
IN7 H132 C13 . .
IN7 C11 C13 C16 .
IN7 H11 C11 . .
IN7 C16 C11 C17 .
IN7 C14 C16 C12 .
IN7 H14 C14 . .
IN7 C12 C14 H12 .
IN7 H12 C12 . .
IN7 C17 C16 C19 .
IN7 H17 C17 . .
IN7 C19 C17 C10 .
IN7 H19 C19 . .
IN7 C10 C19 H10 .
IN7 H10 C10 . END
IN7 C1 C2 . ADD
IN7 C7 C11 . ADD
IN7 C10 C12 . 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
IN7 C1 C2 double 1.390 0.020
IN7 C1 C6 single 1.390 0.020
IN7 N1 C1 single 1.405 0.020
IN7 C2 C3 single 1.390 0.020
IN7 H2 C2 single 1.083 0.020
IN7 C3 C4 double 1.390 0.020
IN7 H3 C3 single 1.083 0.020
IN7 C7 C11 single 1.524 0.020
IN7 C7 C18 single 1.524 0.020
IN7 H71 C7 single 1.092 0.020
IN7 H72 C7 single 1.092 0.020
IN7 C6 C5 double 1.390 0.020
IN7 H6 C6 single 1.083 0.020
IN7 O2 S double 1.436 0.020
IN7 C5 C4 single 1.390 0.020
IN7 C4 S single 1.595 0.020
IN7 H5 C5 single 1.083 0.020
IN7 O3 C9 deloc 1.250 0.020
IN7 O1 S double 1.436 0.020
IN7 S N2 single 1.600 0.020
IN7 C11 C13 single 1.524 0.020
IN7 C16 C11 single 1.480 0.020
IN7 H11 C11 single 1.099 0.020
IN7 C13 C15 single 1.524 0.020
IN7 H131 C13 single 1.092 0.020
IN7 H132 C13 single 1.092 0.020
IN7 C15 N1 single 1.469 0.020
IN7 H151 C15 single 1.092 0.020
IN7 H152 C15 single 1.092 0.020
IN7 C18 N1 single 1.469 0.020
IN7 H181 C18 single 1.092 0.020
IN7 H182 C18 single 1.092 0.020
IN7 C10 C12 double 1.390 0.020
IN7 C10 C19 single 1.390 0.020
IN7 H10 C10 single 1.083 0.020
IN7 C12 C14 single 1.390 0.020
IN7 H12 C12 single 1.083 0.020
IN7 C14 C16 double 1.390 0.020
IN7 H14 C14 single 1.083 0.020
IN7 C17 C16 single 1.390 0.020
IN7 C19 C17 double 1.390 0.020
IN7 H17 C17 single 1.083 0.020
IN7 H19 C19 single 1.083 0.020
IN7 N2 C8 single 1.450 0.020
IN7 HN2 N2 single 1.010 0.020
IN7 C8 C9 single 1.510 0.020
IN7 H81 C8 single 1.092 0.020
IN7 H82 C8 single 1.092 0.020
IN7 C9 O4 deloc 1.250 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
IN7 O4 C9 O3 123.000 3.000
IN7 O4 C9 C8 118.500 3.000
IN7 O3 C9 C8 118.500 3.000
IN7 C9 C8 H81 109.470 3.000
IN7 C9 C8 H82 109.470 3.000
IN7 C9 C8 N2 111.600 3.000
IN7 H81 C8 H82 107.900 3.000
IN7 H81 C8 N2 109.470 3.000
IN7 H82 C8 N2 109.470 3.000
IN7 C8 N2 HN2 118.500 3.000
IN7 C8 N2 S 120.000 3.000
IN7 HN2 N2 S 120.000 3.000
IN7 N2 S O2 109.500 3.000
IN7 N2 S O1 109.500 3.000
IN7 N2 S C4 109.500 3.000
IN7 O2 S O1 109.500 3.000
IN7 O2 S C4 109.500 3.000
IN7 O1 S C4 109.500 3.000
IN7 S C4 C3 120.000 3.000
IN7 S C4 C5 120.000 3.000
IN7 C3 C4 C5 120.000 3.000
IN7 C4 C3 H3 120.000 3.000
IN7 C4 C3 C2 120.000 3.000
IN7 H3 C3 C2 120.000 3.000
IN7 C3 C2 H2 120.000 3.000
IN7 C3 C2 C1 120.000 3.000
IN7 H2 C2 C1 120.000 3.000
IN7 C4 C5 H5 120.000 3.000
IN7 C4 C5 C6 120.000 3.000
IN7 H5 C5 C6 120.000 3.000
IN7 C5 C6 H6 120.000 3.000
IN7 C5 C6 C1 120.000 3.000
IN7 H6 C6 C1 120.000 3.000
IN7 C6 C1 N1 120.000 3.000
IN7 C6 C1 C2 120.000 3.000
IN7 N1 C1 C2 120.000 3.000
IN7 C1 N1 C18 109.500 3.000
IN7 C1 N1 C15 109.500 3.000
IN7 C18 N1 C15 109.470 3.000
IN7 N1 C18 H181 109.470 3.000
IN7 N1 C18 H182 109.470 3.000
IN7 N1 C18 C7 109.470 3.000
IN7 H181 C18 H182 107.900 3.000
IN7 H181 C18 C7 109.470 3.000
IN7 H182 C18 C7 109.470 3.000
IN7 C18 C7 H72 109.470 3.000
IN7 C18 C7 H71 109.470 3.000
IN7 C18 C7 C11 111.000 3.000
IN7 H72 C7 H71 107.900 3.000
IN7 H72 C7 C11 109.470 3.000
IN7 H71 C7 C11 109.470 3.000
IN7 N1 C15 H151 109.470 3.000
IN7 N1 C15 H152 109.470 3.000
IN7 N1 C15 C13 109.470 3.000
IN7 H151 C15 H152 107.900 3.000
IN7 H151 C15 C13 109.470 3.000
IN7 H152 C15 C13 109.470 3.000
IN7 C15 C13 H131 109.470 3.000
IN7 C15 C13 H132 109.470 3.000
IN7 C15 C13 C11 111.000 3.000
IN7 H131 C13 H132 107.900 3.000
IN7 H131 C13 C11 109.470 3.000
IN7 H132 C13 C11 109.470 3.000
IN7 C13 C11 H11 108.340 3.000
IN7 C13 C11 C16 109.470 3.000
IN7 C13 C11 C7 109.470 3.000
IN7 H11 C11 C16 109.470 3.000
IN7 H11 C11 C7 108.340 3.000
IN7 C16 C11 C7 109.470 3.000
IN7 C11 C16 C14 120.000 3.000
IN7 C11 C16 C17 120.000 3.000
IN7 C14 C16 C17 120.000 3.000
IN7 C16 C14 H14 120.000 3.000
IN7 C16 C14 C12 120.000 3.000
IN7 H14 C14 C12 120.000 3.000
IN7 C14 C12 H12 120.000 3.000
IN7 C14 C12 C10 120.000 3.000
IN7 H12 C12 C10 120.000 3.000
IN7 C16 C17 H17 120.000 3.000
IN7 C16 C17 C19 120.000 3.000
IN7 H17 C17 C19 120.000 3.000
IN7 C17 C19 H19 120.000 3.000
IN7 C17 C19 C10 120.000 3.000
IN7 H19 C19 C10 120.000 3.000
IN7 C19 C10 H10 120.000 3.000
IN7 C19 C10 C12 120.000 3.000
IN7 H10 C10 C12 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
IN7 var_1 O4 C9 C8 N2 0.041 20.000 3
IN7 var_2 C9 C8 N2 S -179.977 20.000 3
IN7 var_3 C8 N2 S C4 59.945 20.000 1
IN7 var_4 N2 S C4 C5 -90.258 20.000 1
IN7 CONST_1 S C4 C3 C2 180.000 0.000 0
IN7 CONST_2 C4 C3 C2 C1 0.000 0.000 0
IN7 CONST_3 S C4 C5 C6 180.000 0.000 0
IN7 CONST_4 C4 C5 C6 C1 0.000 0.000 0
IN7 CONST_5 C5 C6 C1 N1 180.000 0.000 0
IN7 CONST_6 C6 C1 C2 C3 0.000 0.000 0
IN7 var_5 C6 C1 N1 C15 -0.031 20.000 1
IN7 var_6 C1 N1 C18 C7 180.000 20.000 1
IN7 var_7 N1 C18 C7 C11 60.000 20.000 3
IN7 var_8 C18 C7 C11 C13 -60.000 20.000 3
IN7 var_9 C1 N1 C15 C13 180.000 20.000 1
IN7 var_10 N1 C15 C13 C11 -60.000 20.000 3
IN7 var_11 C15 C13 C11 C16 180.000 20.000 3
IN7 var_12 C13 C11 C16 C17 -60.310 20.000 1
IN7 CONST_7 C11 C16 C14 C12 180.000 0.000 0
IN7 CONST_8 C16 C14 C12 C10 0.000 0.000 0
IN7 CONST_9 C11 C16 C17 C19 180.000 0.000 0
IN7 CONST_10 C16 C17 C19 C10 0.000 0.000 0
IN7 CONST_11 C17 C19 C10 C12 0.000 0.000 0
IN7 CONST_12 C19 C10 C12 C14 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
IN7 chir_01 S O2 C4 O1 negativ
IN7 chir_02 C11 C7 C13 C16 positiv
IN7 chir_03 N1 C1 C15 C18 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
IN7 plan-1 C1 0.020
IN7 plan-1 C2 0.020
IN7 plan-1 C6 0.020
IN7 plan-1 N1 0.020
IN7 plan-1 C3 0.020
IN7 plan-1 C4 0.020
IN7 plan-1 C5 0.020
IN7 plan-1 H2 0.020
IN7 plan-1 H3 0.020
IN7 plan-1 H6 0.020
IN7 plan-1 S 0.020
IN7 plan-1 H5 0.020
IN7 plan-2 C10 0.020
IN7 plan-2 C12 0.020
IN7 plan-2 C19 0.020
IN7 plan-2 H10 0.020
IN7 plan-2 C14 0.020
IN7 plan-2 C16 0.020
IN7 plan-2 C17 0.020
IN7 plan-2 H12 0.020
IN7 plan-2 H14 0.020
IN7 plan-2 C11 0.020
IN7 plan-2 H17 0.020
IN7 plan-2 H19 0.020
IN7 plan-3 N2 0.020
IN7 plan-3 S 0.020
IN7 plan-3 C8 0.020
IN7 plan-3 HN2 0.020
IN7 plan-4 C9 0.020
IN7 plan-4 O3 0.020
IN7 plan-4 C8 0.020
IN7 plan-4 O4 0.020
# ------------------------------------------------------
|
