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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
AM0 AM0 'N-phenyl-1-{4-[(3,4,5-trimethoxyphen' non-polymer 58 35 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AM0
#
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
AM0 C19 C CH3 0.000 0.000 0.000 0.000
AM0 H19 H H 0.000 1.011 0.223 0.224
AM0 H19A H H 0.000 -0.379 0.723 -0.675
AM0 H19B H H 0.000 -0.571 0.018 0.892
AM0 O3 O O2 0.000 -0.083 -1.296 -0.593
AM0 C15 C CR6 0.000 -1.320 -1.737 -0.944
AM0 C16 C CR6 0.000 -1.473 -2.990 -1.527
AM0 O1 O O2 0.000 -0.383 -3.776 -1.748
AM0 C9 C CH3 0.000 -0.006 -4.671 -0.698
AM0 H9B H H 0.000 0.216 -4.116 0.177
AM0 H9A H H 0.000 -0.803 -5.339 -0.499
AM0 H9 H H 0.000 0.850 -5.221 -0.993
AM0 C17 C CR6 0.000 -2.738 -3.439 -1.885
AM0 O2 O O2 0.000 -2.889 -4.665 -2.456
AM0 C18 C CH3 0.000 -4.218 -5.062 -2.799
AM0 H18B H H 0.000 -4.625 -4.374 -3.494
AM0 H18A H H 0.000 -4.198 -6.029 -3.231
AM0 H18 H H 0.000 -4.819 -5.078 -1.927
AM0 C11 C CR16 0.000 -3.847 -2.638 -1.662
AM0 H11 H H 0.000 -4.833 -2.988 -1.942
AM0 C14 C CR16 0.000 -2.430 -0.937 -0.721
AM0 H14 H H 0.000 -2.311 0.039 -0.267
AM0 C13 C CR6 0.000 -3.694 -1.387 -1.079
AM0 N2 N NH1 0.000 -4.814 -0.578 -0.855
AM0 HN2 H H 0.000 -4.741 0.425 -0.952
AM0 C10 C CR6 0.000 -6.020 -1.152 -0.500
AM0 N3 N NRD6 0.000 -6.141 -2.476 -0.454
AM0 N5 N NRD6 0.000 -7.061 -0.380 -0.204
AM0 C8 C CR6 0.000 -8.218 -0.936 0.136
AM0 N4 N NRD6 0.000 -8.331 -2.260 0.179
AM0 C7 C CR16 0.000 -7.294 -3.024 -0.115
AM0 H7 H H 0.000 -7.389 -4.102 -0.079
AM0 N7 N NR5 0.000 -9.310 -0.134 0.445
AM0 C4 C CR56 0.000 -10.573 -0.571 0.815
AM0 C5 C CR16 0.000 -11.146 -1.821 0.991
AM0 H5 H H 0.000 -10.557 -2.715 0.828
AM0 C6 C CR16 0.000 -12.467 -1.925 1.374
AM0 H6 H H 0.000 -12.912 -2.902 1.511
AM0 C1 C CR16 0.000 -13.228 -0.785 1.585
AM0 H1 H H 0.000 -14.264 -0.879 1.886
AM0 C12 C CR5 0.000 -9.340 1.236 0.442
AM0 N6 N NRD5 0.000 -10.532 1.653 0.784
AM0 C3 C CR56 0.000 -11.340 0.586 1.027
AM0 C2 C CR16 0.000 -12.676 0.465 1.415
AM0 H2 H H 0.000 -13.276 1.351 1.582
AM0 N1 N NH1 0.000 -8.273 2.052 0.127
AM0 HN1 H H 0.000 -7.412 1.649 -0.213
AM0 C24 C CR6 0.000 -8.385 3.438 0.277
AM0 C25 C CR16 0.000 -7.599 4.287 -0.491
AM0 H25 H H 0.000 -6.899 3.876 -1.208
AM0 C20 C CR16 0.000 -7.712 5.655 -0.339
AM0 H20 H H 0.000 -7.099 6.317 -0.937
AM0 C23 C CR16 0.000 -9.284 3.968 1.194
AM0 H23 H H 0.000 -9.900 3.309 1.793
AM0 C22 C CR16 0.000 -9.392 5.336 1.341
AM0 H22 H H 0.000 -10.091 5.750 2.057
AM0 C21 C CR16 0.000 -8.608 6.180 0.575
AM0 H21 H H 0.000 -8.695 7.253 0.690
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
AM0 C19 n/a O3 START
AM0 H19 C19 . .
AM0 H19A C19 . .
AM0 H19B C19 . .
AM0 O3 C19 C15 .
AM0 C15 O3 C14 .
AM0 C16 C15 C17 .
AM0 O1 C16 C9 .
AM0 C9 O1 H9 .
AM0 H9B C9 . .
AM0 H9A C9 . .
AM0 H9 C9 . .
AM0 C17 C16 C11 .
AM0 O2 C17 C18 .
AM0 C18 O2 H18 .
AM0 H18B C18 . .
AM0 H18A C18 . .
AM0 H18 C18 . .
AM0 C11 C17 H11 .
AM0 H11 C11 . .
AM0 C14 C15 C13 .
AM0 H14 C14 . .
AM0 C13 C14 N2 .
AM0 N2 C13 C10 .
AM0 HN2 N2 . .
AM0 C10 N2 N5 .
AM0 N3 C10 . .
AM0 N5 C10 C8 .
AM0 C8 N5 N7 .
AM0 N4 C8 C7 .
AM0 C7 N4 H7 .
AM0 H7 C7 . .
AM0 N7 C8 C12 .
AM0 C4 N7 C5 .
AM0 C5 C4 C6 .
AM0 H5 C5 . .
AM0 C6 C5 C1 .
AM0 H6 C6 . .
AM0 C1 C6 H1 .
AM0 H1 C1 . .
AM0 C12 N7 N1 .
AM0 N6 C12 C3 .
AM0 C3 N6 C2 .
AM0 C2 C3 H2 .
AM0 H2 C2 . .
AM0 N1 C12 C24 .
AM0 HN1 N1 . .
AM0 C24 N1 C23 .
AM0 C25 C24 C20 .
AM0 H25 C25 . .
AM0 C20 C25 H20 .
AM0 H20 C20 . .
AM0 C23 C24 C22 .
AM0 H23 C23 . .
AM0 C22 C23 C21 .
AM0 H22 C22 . .
AM0 C21 C22 H21 .
AM0 H21 C21 . END
AM0 N3 C7 . ADD
AM0 C11 C13 . ADD
AM0 C1 C2 . ADD
AM0 C3 C4 . ADD
AM0 C20 C21 . 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
AM0 N3 C7 double 1.337 0.020
AM0 N3 C10 single 1.350 0.020
AM0 C7 N4 single 1.337 0.020
AM0 N4 C8 double 1.350 0.020
AM0 C8 N5 single 1.350 0.020
AM0 N7 C8 single 1.337 0.020
AM0 N5 C10 double 1.350 0.020
AM0 C10 N2 single 1.350 0.020
AM0 N2 C13 single 1.350 0.020
AM0 C11 C13 double 1.390 0.020
AM0 C11 C17 single 1.390 0.020
AM0 C13 C14 single 1.390 0.020
AM0 C14 C15 double 1.390 0.020
AM0 C16 C15 single 1.487 0.020
AM0 C15 O3 single 1.370 0.020
AM0 C17 C16 double 1.487 0.020
AM0 O1 C16 single 1.370 0.020
AM0 O2 C17 single 1.370 0.020
AM0 C9 O1 single 1.426 0.020
AM0 C18 O2 single 1.426 0.020
AM0 C1 C2 double 1.390 0.020
AM0 C1 C6 single 1.390 0.020
AM0 C2 C3 single 1.390 0.020
AM0 C3 C4 double 1.490 0.020
AM0 C3 N6 single 1.350 0.020
AM0 C5 C4 single 1.390 0.020
AM0 C4 N7 single 1.337 0.020
AM0 C6 C5 double 1.390 0.020
AM0 N6 C12 double 1.350 0.020
AM0 C12 N7 single 1.337 0.020
AM0 N1 C12 single 1.350 0.020
AM0 C24 N1 single 1.350 0.020
AM0 O3 C19 single 1.426 0.020
AM0 C20 C21 double 1.390 0.020
AM0 C20 C25 single 1.390 0.020
AM0 C21 C22 single 1.390 0.020
AM0 C22 C23 double 1.390 0.020
AM0 C23 C24 single 1.390 0.020
AM0 C25 C24 double 1.390 0.020
AM0 H7 C7 single 1.083 0.020
AM0 HN2 N2 single 1.010 0.020
AM0 H11 C11 single 1.083 0.020
AM0 H14 C14 single 1.083 0.020
AM0 H9 C9 single 1.059 0.020
AM0 H9A C9 single 1.059 0.020
AM0 H9B C9 single 1.059 0.020
AM0 H1 C1 single 1.083 0.020
AM0 H2 C2 single 1.083 0.020
AM0 H5 C5 single 1.083 0.020
AM0 H6 C6 single 1.083 0.020
AM0 HN1 N1 single 1.010 0.020
AM0 H18 C18 single 1.059 0.020
AM0 H18A C18 single 1.059 0.020
AM0 H18B C18 single 1.059 0.020
AM0 H19 C19 single 1.059 0.020
AM0 H19A C19 single 1.059 0.020
AM0 H19B C19 single 1.059 0.020
AM0 H20 C20 single 1.083 0.020
AM0 H21 C21 single 1.083 0.020
AM0 H22 C22 single 1.083 0.020
AM0 H23 C23 single 1.083 0.020
AM0 H25 C25 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
AM0 H19 C19 H19A 109.470 3.000
AM0 H19 C19 H19B 109.470 3.000
AM0 H19A C19 H19B 109.470 3.000
AM0 H19 C19 O3 109.470 3.000
AM0 H19A C19 O3 109.470 3.000
AM0 H19B C19 O3 109.470 3.000
AM0 C19 O3 C15 120.000 3.000
AM0 O3 C15 C16 120.000 3.000
AM0 O3 C15 C14 120.000 3.000
AM0 C16 C15 C14 120.000 3.000
AM0 C15 C16 O1 120.000 3.000
AM0 C15 C16 C17 120.000 3.000
AM0 O1 C16 C17 120.000 3.000
AM0 C16 O1 C9 120.000 3.000
AM0 O1 C9 H9B 109.470 3.000
AM0 O1 C9 H9A 109.470 3.000
AM0 O1 C9 H9 109.470 3.000
AM0 H9B C9 H9A 109.470 3.000
AM0 H9B C9 H9 109.470 3.000
AM0 H9A C9 H9 109.470 3.000
AM0 C16 C17 O2 120.000 3.000
AM0 C16 C17 C11 120.000 3.000
AM0 O2 C17 C11 120.000 3.000
AM0 C17 O2 C18 120.000 3.000
AM0 O2 C18 H18B 109.470 3.000
AM0 O2 C18 H18A 109.470 3.000
AM0 O2 C18 H18 109.470 3.000
AM0 H18B C18 H18A 109.470 3.000
AM0 H18B C18 H18 109.470 3.000
AM0 H18A C18 H18 109.470 3.000
AM0 C17 C11 H11 120.000 3.000
AM0 C17 C11 C13 120.000 3.000
AM0 H11 C11 C13 120.000 3.000
AM0 C15 C14 H14 120.000 3.000
AM0 C15 C14 C13 120.000 3.000
AM0 H14 C14 C13 120.000 3.000
AM0 C14 C13 N2 120.000 3.000
AM0 C14 C13 C11 120.000 3.000
AM0 N2 C13 C11 120.000 3.000
AM0 C13 N2 HN2 120.000 3.000
AM0 C13 N2 C10 120.000 3.000
AM0 HN2 N2 C10 120.000 3.000
AM0 N2 C10 N3 120.000 3.000
AM0 N2 C10 N5 120.000 3.000
AM0 N3 C10 N5 120.000 3.000
AM0 C10 N3 C7 120.000 3.000
AM0 C10 N5 C8 120.000 3.000
AM0 N5 C8 N4 120.000 3.000
AM0 N5 C8 N7 120.000 3.000
AM0 N4 C8 N7 120.000 3.000
AM0 C8 N4 C7 120.000 3.000
AM0 N4 C7 H7 120.000 3.000
AM0 N4 C7 N3 120.000 3.000
AM0 H7 C7 N3 120.000 3.000
AM0 C8 N7 C4 108.000 3.000
AM0 C8 N7 C12 108.000 3.000
AM0 C4 N7 C12 108.000 3.000
AM0 N7 C4 C5 132.000 3.000
AM0 N7 C4 C3 108.000 3.000
AM0 C5 C4 C3 120.000 3.000
AM0 C4 C5 H5 120.000 3.000
AM0 C4 C5 C6 120.000 3.000
AM0 H5 C5 C6 120.000 3.000
AM0 C5 C6 H6 120.000 3.000
AM0 C5 C6 C1 120.000 3.000
AM0 H6 C6 C1 120.000 3.000
AM0 C6 C1 H1 120.000 3.000
AM0 C6 C1 C2 120.000 3.000
AM0 H1 C1 C2 120.000 3.000
AM0 N7 C12 N6 108.000 3.000
AM0 N7 C12 N1 108.000 3.000
AM0 N6 C12 N1 108.000 3.000
AM0 C12 N6 C3 108.000 3.000
AM0 N6 C3 C2 132.000 3.000
AM0 N6 C3 C4 108.000 3.000
AM0 C2 C3 C4 120.000 3.000
AM0 C3 C2 H2 120.000 3.000
AM0 C3 C2 C1 120.000 3.000
AM0 H2 C2 C1 120.000 3.000
AM0 C12 N1 HN1 120.000 3.000
AM0 C12 N1 C24 120.000 3.000
AM0 HN1 N1 C24 120.000 3.000
AM0 N1 C24 C25 120.000 3.000
AM0 N1 C24 C23 120.000 3.000
AM0 C25 C24 C23 120.000 3.000
AM0 C24 C25 H25 120.000 3.000
AM0 C24 C25 C20 120.000 3.000
AM0 H25 C25 C20 120.000 3.000
AM0 C25 C20 H20 120.000 3.000
AM0 C25 C20 C21 120.000 3.000
AM0 H20 C20 C21 120.000 3.000
AM0 C24 C23 H23 120.000 3.000
AM0 C24 C23 C22 120.000 3.000
AM0 H23 C23 C22 120.000 3.000
AM0 C23 C22 H22 120.000 3.000
AM0 C23 C22 C21 120.000 3.000
AM0 H22 C22 C21 120.000 3.000
AM0 C22 C21 H21 120.000 3.000
AM0 C22 C21 C20 120.000 3.000
AM0 H21 C21 C20 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
AM0 var_1 H19B C19 O3 C15 60.063 20.000 1
AM0 var_2 C19 O3 C15 C14 -0.041 20.000 1
AM0 CONST_1 O3 C15 C16 C17 180.000 0.000 0
AM0 var_3 C15 C16 O1 C9 90.030 20.000 1
AM0 var_4 C16 O1 C9 H9 179.946 20.000 1
AM0 CONST_2 C15 C16 C17 C11 0.000 0.000 0
AM0 var_5 C16 C17 O2 C18 -179.975 20.000 1
AM0 var_6 C17 O2 C18 H18 -59.968 20.000 1
AM0 CONST_3 C16 C17 C11 C13 0.000 0.000 0
AM0 CONST_4 C17 C11 C13 C14 0.000 0.000 0
AM0 CONST_5 O3 C15 C14 C13 180.000 0.000 0
AM0 CONST_6 C15 C14 C13 N2 180.000 0.000 0
AM0 var_7 C14 C13 N2 C10 -144.778 20.000 1
AM0 var_8 C13 N2 C10 N5 175.704 20.000 1
AM0 CONST_7 N2 C10 N3 C7 180.000 0.000 0
AM0 CONST_8 C10 N3 C7 N4 0.000 0.000 0
AM0 CONST_9 N2 C10 N5 C8 180.000 0.000 0
AM0 CONST_10 C10 N5 C8 N7 180.000 0.000 0
AM0 CONST_11 N5 C8 N4 C7 0.000 0.000 0
AM0 CONST_12 C8 N4 C7 N3 0.000 0.000 0
AM0 var_9 N5 C8 N7 C12 -0.021 20.000 1
AM0 CONST_13 C8 N7 C4 C5 0.000 0.000 0
AM0 CONST_14 N7 C4 C5 C6 180.000 0.000 0
AM0 CONST_15 C4 C5 C6 C1 0.000 0.000 0
AM0 CONST_16 C5 C6 C1 C2 0.000 0.000 0
AM0 CONST_17 C6 C1 C2 C3 0.000 0.000 0
AM0 CONST_18 C8 N7 C12 N1 0.000 0.000 0
AM0 CONST_19 N7 C12 N6 C3 0.000 0.000 0
AM0 CONST_20 C12 N6 C3 C2 180.000 0.000 0
AM0 CONST_21 N6 C3 C4 N7 0.000 0.000 0
AM0 CONST_22 N6 C3 C2 C1 180.000 0.000 0
AM0 var_10 N7 C12 N1 C24 -174.085 20.000 1
AM0 var_11 C12 N1 C24 C23 25.643 20.000 1
AM0 CONST_23 N1 C24 C25 C20 180.000 0.000 0
AM0 CONST_24 C24 C25 C20 C21 0.000 0.000 0
AM0 CONST_25 C25 C20 C21 C22 0.000 0.000 0
AM0 CONST_26 N1 C24 C23 C22 180.000 0.000 0
AM0 CONST_27 C24 C23 C22 C21 0.000 0.000 0
AM0 CONST_28 C23 C22 C21 C20 0.000 0.000 0
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
AM0 plan-1 N3 0.020
AM0 plan-1 C7 0.020
AM0 plan-1 C10 0.020
AM0 plan-1 N4 0.020
AM0 plan-1 C8 0.020
AM0 plan-1 N5 0.020
AM0 plan-1 H7 0.020
AM0 plan-1 N7 0.020
AM0 plan-1 N2 0.020
AM0 plan-1 HN2 0.020
AM0 plan-2 N2 0.020
AM0 plan-2 C10 0.020
AM0 plan-2 C13 0.020
AM0 plan-2 HN2 0.020
AM0 plan-3 C11 0.020
AM0 plan-3 C13 0.020
AM0 plan-3 C17 0.020
AM0 plan-3 H11 0.020
AM0 plan-3 C14 0.020
AM0 plan-3 C15 0.020
AM0 plan-3 C16 0.020
AM0 plan-3 N2 0.020
AM0 plan-3 H14 0.020
AM0 plan-3 O3 0.020
AM0 plan-3 O1 0.020
AM0 plan-3 O2 0.020
AM0 plan-3 HN2 0.020
AM0 plan-4 C1 0.020
AM0 plan-4 C2 0.020
AM0 plan-4 C6 0.020
AM0 plan-4 H1 0.020
AM0 plan-4 C5 0.020
AM0 plan-4 C3 0.020
AM0 plan-4 H2 0.020
AM0 plan-4 C4 0.020
AM0 plan-4 N6 0.020
AM0 plan-4 C12 0.020
AM0 plan-4 N7 0.020
AM0 plan-4 H5 0.020
AM0 plan-4 H6 0.020
AM0 plan-4 N1 0.020
AM0 plan-4 C8 0.020
AM0 plan-4 HN1 0.020
AM0 plan-5 N1 0.020
AM0 plan-5 C12 0.020
AM0 plan-5 C24 0.020
AM0 plan-5 HN1 0.020
AM0 plan-6 C20 0.020
AM0 plan-6 C21 0.020
AM0 plan-6 C25 0.020
AM0 plan-6 H20 0.020
AM0 plan-6 C22 0.020
AM0 plan-6 C23 0.020
AM0 plan-6 C24 0.020
AM0 plan-6 H21 0.020
AM0 plan-6 H22 0.020
AM0 plan-6 H23 0.020
AM0 plan-6 N1 0.020
AM0 plan-6 H25 0.020
AM0 plan-6 HN1 0.020
# ------------------------------------------------------
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