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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
071 071 '8-{[2-methoxy-5-(4-methylpiperazin-1' non-polymer 61 33 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_071
#
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
071 O16 O O 0.000 0.000 0.000 0.000
071 C14 C C 0.000 -0.325 -0.857 -0.799
071 N15 N NH2 0.000 0.615 -1.498 -1.520
071 HN1A H H 0.000 1.594 -1.270 -1.400
071 HN15 H H 0.000 0.348 -2.212 -2.187
071 C13 C CR5 0.000 -1.753 -1.194 -0.978
071 C9 C CR5 0.000 -2.831 -0.618 -0.307
071 C7 C CH2 0.000 -2.898 0.443 0.752
071 H7 H H 0.000 -2.050 1.122 0.636
071 H7A H H 0.000 -2.853 -0.027 1.737
071 C8 C CH2 0.000 -4.204 1.227 0.618
071 H8 H H 0.000 -4.104 1.902 -0.235
071 H8A H H 0.000 -4.339 1.812 1.530
071 C5 C CR6 0.000 -5.392 0.334 0.414
071 C4 C CR16 0.000 -6.630 0.677 0.922
071 H4 H H 0.000 -6.747 1.568 1.526
071 N1 N NRD6 0.000 -7.672 -0.099 0.663
071 N12 N NRD5 0.000 -2.249 -2.101 -1.807
071 N11 N NR5 0.000 -3.536 -2.141 -1.717
071 C17 C CH3 0.000 -4.408 -3.036 -2.482
071 H17B H H 0.000 -3.887 -3.931 -2.696
071 H17A H H 0.000 -5.271 -3.254 -1.910
071 H17 H H 0.000 -4.688 -2.562 -3.384
071 C10 C CR5 0.000 -3.956 -1.236 -0.810
071 C6 C CR6 0.000 -5.294 -0.850 -0.334
071 N3 N NRD6 0.000 -6.379 -1.570 -0.571
071 C2 C CR6 0.000 -7.551 -1.193 -0.075
071 N18 N NH1 0.000 -8.673 -1.962 -0.335
071 HN18 H H 0.000 -8.581 -2.845 -0.817
071 C19 C CR6 0.000 -9.937 -1.515 0.071
071 C24 C CR6 0.000 -10.922 -2.434 0.425
071 O25 O O2 0.000 -10.657 -3.768 0.376
071 C26 C CH3 0.000 -11.713 -4.653 0.752
071 H26B H H 0.000 -12.000 -4.457 1.753
071 H26A H H 0.000 -12.544 -4.505 0.112
071 H26 H H 0.000 -11.380 -5.655 0.671
071 C23 C CR16 0.000 -12.170 -1.990 0.831
071 H23 H H 0.000 -12.932 -2.705 1.115
071 C22 C CR16 0.000 -12.442 -0.636 0.876
071 H22 H H 0.000 -13.420 -0.291 1.189
071 C21 C CR6 0.000 -11.465 0.284 0.519
071 C20 C CR16 0.000 -10.212 -0.156 0.116
071 H20 H H 0.000 -9.449 0.561 -0.162
071 N30 N NT 0.000 -11.743 1.655 0.566
071 C35 C CH2 0.000 -11.500 2.287 -0.739
071 H35 H H 0.000 -12.181 1.864 -1.481
071 H35A H H 0.000 -10.469 2.103 -1.046
071 C34 C CH2 0.000 -11.740 3.794 -0.625
071 H34 H H 0.000 -11.586 4.262 -1.599
071 H34A H H 0.000 -11.040 4.221 0.097
071 N33 N NT 0.000 -13.117 4.036 -0.175
071 C36 C CH3 0.000 -13.409 5.474 -0.126
071 H36B H H 0.000 -13.226 5.904 -1.076
071 H36A H H 0.000 -14.425 5.619 0.138
071 H36 H H 0.000 -12.787 5.936 0.597
071 C32 C CH2 0.000 -13.360 3.404 1.130
071 H32 H H 0.000 -14.391 3.588 1.437
071 H32A H H 0.000 -12.679 3.827 1.872
071 C31 C CH2 0.000 -13.121 1.897 1.016
071 H31A H H 0.000 -13.821 1.470 0.294
071 H31 H H 0.000 -13.274 1.429 1.991
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
071 O16 n/a C14 START
071 C14 O16 C13 .
071 N15 C14 HN15 .
071 HN1A N15 . .
071 HN15 N15 . .
071 C13 C14 N12 .
071 C9 C13 C7 .
071 C7 C9 C8 .
071 H7 C7 . .
071 H7A C7 . .
071 C8 C7 C5 .
071 H8 C8 . .
071 H8A C8 . .
071 C5 C8 C4 .
071 C4 C5 N1 .
071 H4 C4 . .
071 N1 C4 . .
071 N12 C13 N11 .
071 N11 N12 C10 .
071 C17 N11 H17 .
071 H17B C17 . .
071 H17A C17 . .
071 H17 C17 . .
071 C10 N11 C6 .
071 C6 C10 N3 .
071 N3 C6 C2 .
071 C2 N3 N18 .
071 N18 C2 C19 .
071 HN18 N18 . .
071 C19 N18 C24 .
071 C24 C19 C23 .
071 O25 C24 C26 .
071 C26 O25 H26 .
071 H26B C26 . .
071 H26A C26 . .
071 H26 C26 . .
071 C23 C24 C22 .
071 H23 C23 . .
071 C22 C23 C21 .
071 H22 C22 . .
071 C21 C22 N30 .
071 C20 C21 H20 .
071 H20 C20 . .
071 N30 C21 C35 .
071 C35 N30 C34 .
071 H35 C35 . .
071 H35A C35 . .
071 C34 C35 N33 .
071 H34 C34 . .
071 H34A C34 . .
071 N33 C34 C32 .
071 C36 N33 H36 .
071 H36B C36 . .
071 H36A C36 . .
071 H36 C36 . .
071 C32 N33 C31 .
071 H32 C32 . .
071 H32A C32 . .
071 C31 C32 H31 .
071 H31A C31 . .
071 H31 C31 . END
071 N1 C2 . ADD
071 C5 C6 . ADD
071 C9 C10 . ADD
071 C19 C20 . ADD
071 N30 C31 . 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
071 N1 C2 double 1.350 0.020
071 N1 C4 single 1.337 0.020
071 C2 N3 single 1.350 0.020
071 N18 C2 single 1.350 0.020
071 N3 C6 double 1.350 0.020
071 C4 C5 double 1.390 0.020
071 C5 C6 single 1.487 0.020
071 C5 C8 single 1.511 0.020
071 C6 C10 single 1.490 0.020
071 C8 C7 single 1.524 0.020
071 C7 C9 single 1.510 0.020
071 C9 C10 double 1.490 0.020
071 C9 C13 single 1.490 0.020
071 C10 N11 single 1.337 0.020
071 N11 N12 single 1.402 0.020
071 C17 N11 single 1.485 0.020
071 N12 C13 double 1.350 0.020
071 C13 C14 single 1.490 0.020
071 N15 C14 single 1.332 0.020
071 C14 O16 double 1.220 0.020
071 C19 N18 single 1.350 0.020
071 C19 C20 single 1.390 0.020
071 C24 C19 double 1.487 0.020
071 C20 C21 double 1.390 0.020
071 C21 C22 single 1.390 0.020
071 N30 C21 single 1.405 0.020
071 C22 C23 double 1.390 0.020
071 C23 C24 single 1.390 0.020
071 O25 C24 single 1.370 0.020
071 C26 O25 single 1.426 0.020
071 N30 C31 single 1.469 0.020
071 C35 N30 single 1.469 0.020
071 C31 C32 single 1.524 0.020
071 C32 N33 single 1.469 0.020
071 N33 C34 single 1.469 0.020
071 C36 N33 single 1.469 0.020
071 C34 C35 single 1.524 0.020
071 H4 C4 single 1.083 0.020
071 H7 C7 single 1.092 0.020
071 H7A C7 single 1.092 0.020
071 H8 C8 single 1.092 0.020
071 H8A C8 single 1.092 0.020
071 HN15 N15 single 1.010 0.020
071 HN1A N15 single 1.010 0.020
071 H17 C17 single 1.059 0.020
071 H17A C17 single 1.059 0.020
071 H17B C17 single 1.059 0.020
071 HN18 N18 single 1.010 0.020
071 H20 C20 single 1.083 0.020
071 H22 C22 single 1.083 0.020
071 H23 C23 single 1.083 0.020
071 H26 C26 single 1.059 0.020
071 H26A C26 single 1.059 0.020
071 H26B C26 single 1.059 0.020
071 H31 C31 single 1.092 0.020
071 H31A C31 single 1.092 0.020
071 H32 C32 single 1.092 0.020
071 H32A C32 single 1.092 0.020
071 H34 C34 single 1.092 0.020
071 H34A C34 single 1.092 0.020
071 H35 C35 single 1.092 0.020
071 H35A C35 single 1.092 0.020
071 H36 C36 single 1.059 0.020
071 H36A C36 single 1.059 0.020
071 H36B C36 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
071 O16 C14 N15 123.000 3.000
071 O16 C14 C13 120.500 3.000
071 N15 C14 C13 120.000 3.000
071 C14 N15 HN1A 120.000 3.000
071 C14 N15 HN15 120.000 3.000
071 HN1A N15 HN15 120.000 3.000
071 C14 C13 C9 117.000 3.000
071 C14 C13 N12 126.000 3.000
071 C9 C13 N12 108.000 3.000
071 C13 C9 C7 126.000 3.000
071 C13 C9 C10 108.000 3.000
071 C7 C9 C10 126.000 3.000
071 C9 C7 H7 109.470 3.000
071 C9 C7 H7A 109.470 3.000
071 C9 C7 C8 109.470 3.000
071 H7 C7 H7A 107.900 3.000
071 H7 C7 C8 109.470 3.000
071 H7A C7 C8 109.470 3.000
071 C7 C8 H8 109.470 3.000
071 C7 C8 H8A 109.470 3.000
071 C7 C8 C5 109.470 3.000
071 H8 C8 H8A 107.900 3.000
071 H8 C8 C5 109.470 3.000
071 H8A C8 C5 109.470 3.000
071 C8 C5 C4 120.000 3.000
071 C8 C5 C6 120.000 3.000
071 C4 C5 C6 120.000 3.000
071 C5 C4 H4 120.000 3.000
071 C5 C4 N1 120.000 3.000
071 H4 C4 N1 120.000 3.000
071 C4 N1 C2 120.000 3.000
071 C13 N12 N11 108.000 3.000
071 N12 N11 C17 108.000 3.000
071 N12 N11 C10 108.000 3.000
071 C17 N11 C10 126.000 3.000
071 N11 C17 H17B 109.470 3.000
071 N11 C17 H17A 109.470 3.000
071 N11 C17 H17 109.470 3.000
071 H17B C17 H17A 109.470 3.000
071 H17B C17 H17 109.470 3.000
071 H17A C17 H17 109.470 3.000
071 N11 C10 C6 126.000 3.000
071 N11 C10 C9 108.000 3.000
071 C6 C10 C9 126.000 3.000
071 C10 C6 N3 120.000 3.000
071 C10 C6 C5 120.000 3.000
071 N3 C6 C5 120.000 3.000
071 C6 N3 C2 120.000 3.000
071 N3 C2 N18 120.000 3.000
071 N3 C2 N1 120.000 3.000
071 N18 C2 N1 120.000 3.000
071 C2 N18 HN18 120.000 3.000
071 C2 N18 C19 120.000 3.000
071 HN18 N18 C19 120.000 3.000
071 N18 C19 C24 120.000 3.000
071 N18 C19 C20 120.000 3.000
071 C24 C19 C20 120.000 3.000
071 C19 C24 O25 120.000 3.000
071 C19 C24 C23 120.000 3.000
071 O25 C24 C23 120.000 3.000
071 C24 O25 C26 120.000 3.000
071 O25 C26 H26B 109.470 3.000
071 O25 C26 H26A 109.470 3.000
071 O25 C26 H26 109.470 3.000
071 H26B C26 H26A 109.470 3.000
071 H26B C26 H26 109.470 3.000
071 H26A C26 H26 109.470 3.000
071 C24 C23 H23 120.000 3.000
071 C24 C23 C22 120.000 3.000
071 H23 C23 C22 120.000 3.000
071 C23 C22 H22 120.000 3.000
071 C23 C22 C21 120.000 3.000
071 H22 C22 C21 120.000 3.000
071 C22 C21 C20 120.000 3.000
071 C22 C21 N30 120.000 3.000
071 C20 C21 N30 120.000 3.000
071 C21 C20 H20 120.000 3.000
071 C21 C20 C19 120.000 3.000
071 H20 C20 C19 120.000 3.000
071 C21 N30 C35 109.500 3.000
071 C21 N30 C31 109.500 3.000
071 C35 N30 C31 109.470 3.000
071 N30 C35 H35 109.470 3.000
071 N30 C35 H35A 109.470 3.000
071 N30 C35 C34 109.470 3.000
071 H35 C35 H35A 107.900 3.000
071 H35 C35 C34 109.470 3.000
071 H35A C35 C34 109.470 3.000
071 C35 C34 H34 109.470 3.000
071 C35 C34 H34A 109.470 3.000
071 C35 C34 N33 109.470 3.000
071 H34 C34 H34A 107.900 3.000
071 H34 C34 N33 109.470 3.000
071 H34A C34 N33 109.470 3.000
071 C34 N33 C36 109.470 3.000
071 C34 N33 C32 109.470 3.000
071 C36 N33 C32 109.470 3.000
071 N33 C36 H36B 109.470 3.000
071 N33 C36 H36A 109.470 3.000
071 N33 C36 H36 109.470 3.000
071 H36B C36 H36A 109.470 3.000
071 H36B C36 H36 109.470 3.000
071 H36A C36 H36 109.470 3.000
071 N33 C32 H32 109.470 3.000
071 N33 C32 H32A 109.470 3.000
071 N33 C32 C31 109.470 3.000
071 H32 C32 H32A 107.900 3.000
071 H32 C32 C31 109.470 3.000
071 H32A C32 C31 109.470 3.000
071 C32 C31 H31A 109.470 3.000
071 C32 C31 H31 109.470 3.000
071 C32 C31 N30 109.470 3.000
071 H31A C31 H31 107.900 3.000
071 H31A C31 N30 109.470 3.000
071 H31 C31 N30 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
071 CONST_1 O16 C14 N15 HN15 180.000 0.000 0
071 var_1 O16 C14 C13 N12 -179.966 20.000 1
071 CONST_2 C14 C13 C9 C7 0.000 0.000 0
071 CONST_3 C13 C9 C10 N11 0.000 0.000 0
071 var_2 C13 C9 C7 C8 150.000 20.000 2
071 var_3 C9 C7 C8 C5 60.000 20.000 3
071 var_4 C7 C8 C5 C4 150.000 20.000 2
071 CONST_4 C8 C5 C6 C10 0.000 0.000 0
071 CONST_5 C8 C5 C4 N1 180.000 0.000 0
071 CONST_6 C5 C4 N1 C2 0.000 0.000 0
071 CONST_7 C4 N1 C2 N3 0.000 0.000 0
071 CONST_8 C14 C13 N12 N11 180.000 0.000 0
071 CONST_9 C13 N12 N11 C10 0.000 0.000 0
071 var_5 N12 N11 C17 H17 -90.043 20.000 1
071 CONST_10 N12 N11 C10 C6 180.000 0.000 0
071 var_6 N11 C10 C6 N3 0.000 20.000 1
071 CONST_11 C10 C6 N3 C2 180.000 0.000 0
071 CONST_12 C6 N3 C2 N18 180.000 0.000 0
071 var_7 N3 C2 N18 C19 -173.957 20.000 1
071 var_8 C2 N18 C19 C24 -148.832 20.000 1
071 CONST_13 N18 C19 C20 C21 180.000 0.000 0
071 CONST_14 N18 C19 C24 C23 180.000 0.000 0
071 var_9 C19 C24 O25 C26 179.995 20.000 1
071 var_10 C24 O25 C26 H26 -179.996 20.000 1
071 CONST_15 C19 C24 C23 C22 0.000 0.000 0
071 CONST_16 C24 C23 C22 C21 0.000 0.000 0
071 CONST_17 C23 C22 C21 N30 180.000 0.000 0
071 CONST_18 C22 C21 C20 C19 0.000 0.000 0
071 var_11 C22 C21 N30 C35 -123.808 20.000 1
071 var_12 C21 N30 C31 C32 180.000 20.000 1
071 var_13 C21 N30 C35 C34 180.000 20.000 1
071 var_14 N30 C35 C34 N33 -60.000 20.000 3
071 var_15 C35 C34 N33 C32 60.000 20.000 1
071 var_16 C34 N33 C36 H36 -63.752 20.000 1
071 var_17 C34 N33 C32 C31 -60.000 20.000 1
071 var_18 N33 C32 C31 N30 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
071 chir_01 N30 C21 C31 C35 positiv
071 chir_02 N33 C32 C34 C36 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
071 plan-1 N1 0.020
071 plan-1 C2 0.020
071 plan-1 C4 0.020
071 plan-1 N3 0.020
071 plan-1 C5 0.020
071 plan-1 C6 0.020
071 plan-1 N18 0.020
071 plan-1 H4 0.020
071 plan-1 C8 0.020
071 plan-1 C10 0.020
071 plan-1 HN18 0.020
071 plan-2 C9 0.020
071 plan-2 C7 0.020
071 plan-2 C10 0.020
071 plan-2 C13 0.020
071 plan-2 N11 0.020
071 plan-2 N12 0.020
071 plan-2 C6 0.020
071 plan-2 C17 0.020
071 plan-2 C14 0.020
071 plan-3 C14 0.020
071 plan-3 C13 0.020
071 plan-3 N15 0.020
071 plan-3 O16 0.020
071 plan-3 HN1A 0.020
071 plan-3 HN15 0.020
071 plan-4 N15 0.020
071 plan-4 C14 0.020
071 plan-4 HN15 0.020
071 plan-4 HN1A 0.020
071 plan-5 N18 0.020
071 plan-5 C2 0.020
071 plan-5 C19 0.020
071 plan-5 HN18 0.020
071 plan-6 C19 0.020
071 plan-6 N18 0.020
071 plan-6 C20 0.020
071 plan-6 C24 0.020
071 plan-6 C21 0.020
071 plan-6 C22 0.020
071 plan-6 C23 0.020
071 plan-6 H20 0.020
071 plan-6 N30 0.020
071 plan-6 H22 0.020
071 plan-6 H23 0.020
071 plan-6 O25 0.020
071 plan-6 HN18 0.020
# ------------------------------------------------------
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