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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
DRF DRF '(2S)-2-ETHOXY-3-{4-[2-(10H-PHENOXAZI' non-polymer 55 31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DRF
#
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
DRF O55 O OC -0.500 0.000 0.000 0.000
DRF C44 C C 0.000 -0.979 -0.191 -0.756
DRF O45 O OC -0.500 -0.836 -0.116 -1.996
DRF C41 C CH1 0.000 -2.331 -0.511 -0.171
DRF H41 H H 0.000 -2.665 -1.492 -0.537
DRF O46 O O2 0.000 -2.239 -0.540 1.254
DRF C48 C CH2 0.000 -1.917 -1.882 1.620
DRF H481 H H 0.000 -0.966 -2.165 1.163
DRF H482 H H 0.000 -2.702 -2.554 1.267
DRF C49 C CH3 0.000 -1.803 -1.982 3.142
DRF H493 H H 0.000 -1.040 -1.331 3.487
DRF H492 H H 0.000 -2.725 -1.707 3.588
DRF H491 H H 0.000 -1.564 -2.978 3.418
DRF C40 C CH2 0.000 -3.337 0.561 -0.596
DRF H401 H H 0.000 -3.406 0.583 -1.686
DRF H402 H H 0.000 -3.003 1.536 -0.234
DRF C33 C CR6 0.000 -4.688 0.242 -0.012
DRF C32 C CR16 0.000 -5.580 -0.539 -0.723
DRF H32 H H 0.000 -5.308 -0.917 -1.701
DRF C31 C CR16 0.000 -6.817 -0.838 -0.187
DRF H31 H H 0.000 -7.512 -1.458 -0.741
DRF C30 C CR6 0.000 -7.170 -0.345 1.060
DRF C35 C CR16 0.000 -6.275 0.443 1.769
DRF H35 H H 0.000 -6.548 0.829 2.743
DRF C34 C CR16 0.000 -5.037 0.736 1.231
DRF H34 H H 0.000 -4.339 1.353 1.783
DRF O27 O O2 0.000 -8.388 -0.632 1.587
DRF C24 C CH2 0.000 -9.067 -1.451 0.634
DRF H241 H H 0.000 -8.492 -2.364 0.463
DRF H242 H H 0.000 -9.169 -0.906 -0.307
DRF C23 C CH2 0.000 -10.454 -1.813 1.168
DRF H231 H H 0.000 -10.350 -2.359 2.108
DRF H232 H H 0.000 -10.972 -2.440 0.439
DRF N22 N NR6 0.000 -11.224 -0.589 1.396
DRF C3 C CR66 0.000 -11.209 0.090 2.629
DRF C2 C CR16 0.000 -10.763 -0.549 3.770
DRF H2 H H 0.000 -10.412 -1.572 3.717
DRF C1 C CR16 0.000 -10.764 0.120 4.981
DRF H1 H H 0.000 -10.415 -0.376 5.878
DRF C6 C CR16 0.000 -11.214 1.425 5.041
DRF H6 H H 0.000 -11.222 1.948 5.989
DRF C5 C CR16 0.000 -11.653 2.068 3.899
DRF H5 H H 0.000 -12.002 3.091 3.959
DRF C4 C CR66 0.000 -11.649 1.410 2.673
DRF O21 O O2 0.000 -12.067 2.082 1.583
DRF C16 C CR66 0.000 -12.446 1.306 0.550
DRF C15 C CR16 0.000 -13.266 1.862 -0.429
DRF H15 H H 0.000 -13.607 2.885 -0.328
DRF C14 C CR16 0.000 -13.648 1.118 -1.528
DRF H14 H H 0.000 -14.286 1.562 -2.282
DRF C13 C CR16 0.000 -13.222 -0.188 -1.672
DRF H13 H H 0.000 -13.520 -0.765 -2.539
DRF C12 C CR16 0.000 -12.413 -0.756 -0.703
DRF H12 H H 0.000 -12.077 -1.780 -0.809
DRF C11 C CR66 0.000 -12.035 -0.013 0.400
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
DRF O55 n/a C44 START
DRF C44 O55 C41 .
DRF O45 C44 . .
DRF C41 C44 C40 .
DRF H41 C41 . .
DRF O46 C41 C48 .
DRF C48 O46 C49 .
DRF H481 C48 . .
DRF H482 C48 . .
DRF C49 C48 H491 .
DRF H493 C49 . .
DRF H492 C49 . .
DRF H491 C49 . .
DRF C40 C41 C33 .
DRF H401 C40 . .
DRF H402 C40 . .
DRF C33 C40 C32 .
DRF C32 C33 C31 .
DRF H32 C32 . .
DRF C31 C32 C30 .
DRF H31 C31 . .
DRF C30 C31 O27 .
DRF C35 C30 C34 .
DRF H35 C35 . .
DRF C34 C35 H34 .
DRF H34 C34 . .
DRF O27 C30 C24 .
DRF C24 O27 C23 .
DRF H241 C24 . .
DRF H242 C24 . .
DRF C23 C24 N22 .
DRF H231 C23 . .
DRF H232 C23 . .
DRF N22 C23 C3 .
DRF C3 N22 C2 .
DRF C2 C3 C1 .
DRF H2 C2 . .
DRF C1 C2 C6 .
DRF H1 C1 . .
DRF C6 C1 C5 .
DRF H6 C6 . .
DRF C5 C6 C4 .
DRF H5 C5 . .
DRF C4 C5 O21 .
DRF O21 C4 C16 .
DRF C16 O21 C15 .
DRF C15 C16 C14 .
DRF H15 C15 . .
DRF C14 C15 C13 .
DRF H14 C14 . .
DRF C13 C14 C12 .
DRF H13 C13 . .
DRF C12 C13 C11 .
DRF H12 C12 . .
DRF C11 C12 . END
DRF C33 C34 . ADD
DRF N22 C11 . ADD
DRF C11 C16 . ADD
DRF C4 C3 . 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
DRF O45 C44 deloc 1.250 0.020
DRF C44 O55 deloc 1.250 0.020
DRF C41 C44 single 1.500 0.020
DRF O46 C41 single 1.426 0.020
DRF C40 C41 single 1.524 0.020
DRF H41 C41 single 1.099 0.020
DRF C48 O46 single 1.426 0.020
DRF C49 C48 single 1.513 0.020
DRF H481 C48 single 1.092 0.020
DRF H482 C48 single 1.092 0.020
DRF H491 C49 single 1.059 0.020
DRF H492 C49 single 1.059 0.020
DRF H493 C49 single 1.059 0.020
DRF C33 C40 single 1.511 0.020
DRF H401 C40 single 1.092 0.020
DRF H402 C40 single 1.092 0.020
DRF C33 C34 double 1.390 0.020
DRF C32 C33 single 1.390 0.020
DRF C34 C35 single 1.390 0.020
DRF H34 C34 single 1.083 0.020
DRF C35 C30 double 1.390 0.020
DRF H35 C35 single 1.083 0.020
DRF O27 C30 single 1.370 0.020
DRF C30 C31 single 1.390 0.020
DRF C24 O27 single 1.426 0.020
DRF C23 C24 single 1.524 0.020
DRF H241 C24 single 1.092 0.020
DRF H242 C24 single 1.092 0.020
DRF N22 C23 single 1.465 0.020
DRF H231 C23 single 1.092 0.020
DRF H232 C23 single 1.092 0.020
DRF N22 C11 single 1.410 0.020
DRF C3 N22 single 1.410 0.020
DRF C11 C16 double 1.490 0.020
DRF C11 C12 single 1.390 0.020
DRF C16 O21 single 1.370 0.020
DRF C15 C16 single 1.390 0.020
DRF O21 C4 single 1.370 0.020
DRF C4 C3 double 1.490 0.020
DRF C4 C5 single 1.390 0.020
DRF C2 C3 single 1.390 0.020
DRF C1 C2 double 1.390 0.020
DRF H2 C2 single 1.083 0.020
DRF C6 C1 single 1.390 0.020
DRF H1 C1 single 1.083 0.020
DRF C5 C6 double 1.390 0.020
DRF H6 C6 single 1.083 0.020
DRF H5 C5 single 1.083 0.020
DRF C14 C15 double 1.390 0.020
DRF H15 C15 single 1.083 0.020
DRF C13 C14 single 1.390 0.020
DRF H14 C14 single 1.083 0.020
DRF C12 C13 double 1.390 0.020
DRF H13 C13 single 1.083 0.020
DRF H12 C12 single 1.083 0.020
DRF C31 C32 double 1.390 0.020
DRF H31 C31 single 1.083 0.020
DRF H32 C32 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
DRF O55 C44 O45 123.000 3.000
DRF O55 C44 C41 118.500 3.000
DRF O45 C44 C41 118.500 3.000
DRF C44 C41 H41 108.810 3.000
DRF C44 C41 O46 109.470 3.000
DRF C44 C41 C40 109.470 3.000
DRF H41 C41 O46 109.470 3.000
DRF H41 C41 C40 108.340 3.000
DRF O46 C41 C40 109.470 3.000
DRF C41 O46 C48 111.800 3.000
DRF O46 C48 H481 109.470 3.000
DRF O46 C48 H482 109.470 3.000
DRF O46 C48 C49 109.470 3.000
DRF H481 C48 H482 107.900 3.000
DRF H481 C48 C49 109.470 3.000
DRF H482 C48 C49 109.470 3.000
DRF C48 C49 H493 109.470 3.000
DRF C48 C49 H492 109.470 3.000
DRF C48 C49 H491 109.470 3.000
DRF H493 C49 H492 109.470 3.000
DRF H493 C49 H491 109.470 3.000
DRF H492 C49 H491 109.470 3.000
DRF C41 C40 H401 109.470 3.000
DRF C41 C40 H402 109.470 3.000
DRF C41 C40 C33 109.470 3.000
DRF H401 C40 H402 107.900 3.000
DRF H401 C40 C33 109.470 3.000
DRF H402 C40 C33 109.470 3.000
DRF C40 C33 C32 120.000 3.000
DRF C40 C33 C34 120.000 3.000
DRF C32 C33 C34 120.000 3.000
DRF C33 C32 H32 120.000 3.000
DRF C33 C32 C31 120.000 3.000
DRF H32 C32 C31 120.000 3.000
DRF C32 C31 H31 120.000 3.000
DRF C32 C31 C30 120.000 3.000
DRF H31 C31 C30 120.000 3.000
DRF C31 C30 C35 120.000 3.000
DRF C31 C30 O27 120.000 3.000
DRF C35 C30 O27 120.000 3.000
DRF C30 C35 H35 120.000 3.000
DRF C30 C35 C34 120.000 3.000
DRF H35 C35 C34 120.000 3.000
DRF C35 C34 H34 120.000 3.000
DRF C35 C34 C33 120.000 3.000
DRF H34 C34 C33 120.000 3.000
DRF C30 O27 C24 120.000 3.000
DRF O27 C24 H241 109.470 3.000
DRF O27 C24 H242 109.470 3.000
DRF O27 C24 C23 109.470 3.000
DRF H241 C24 H242 107.900 3.000
DRF H241 C24 C23 109.470 3.000
DRF H242 C24 C23 109.470 3.000
DRF C24 C23 H231 109.470 3.000
DRF C24 C23 H232 109.470 3.000
DRF C24 C23 N22 109.470 3.000
DRF H231 C23 H232 107.900 3.000
DRF H231 C23 N22 109.470 3.000
DRF H232 C23 N22 109.470 3.000
DRF C23 N22 C3 120.000 3.000
DRF C23 N22 C11 120.000 3.000
DRF C3 N22 C11 120.000 3.000
DRF N22 C3 C2 120.000 3.000
DRF N22 C3 C4 120.000 3.000
DRF C2 C3 C4 120.000 3.000
DRF C3 C2 H2 120.000 3.000
DRF C3 C2 C1 120.000 3.000
DRF H2 C2 C1 120.000 3.000
DRF C2 C1 H1 120.000 3.000
DRF C2 C1 C6 120.000 3.000
DRF H1 C1 C6 120.000 3.000
DRF C1 C6 H6 120.000 3.000
DRF C1 C6 C5 120.000 3.000
DRF H6 C6 C5 120.000 3.000
DRF C6 C5 H5 120.000 3.000
DRF C6 C5 C4 120.000 3.000
DRF H5 C5 C4 120.000 3.000
DRF C5 C4 O21 120.000 3.000
DRF C5 C4 C3 120.000 3.000
DRF O21 C4 C3 120.000 3.000
DRF C4 O21 C16 120.000 3.000
DRF O21 C16 C15 120.000 3.000
DRF O21 C16 C11 120.000 3.000
DRF C15 C16 C11 120.000 3.000
DRF C16 C15 H15 120.000 3.000
DRF C16 C15 C14 120.000 3.000
DRF H15 C15 C14 120.000 3.000
DRF C15 C14 H14 120.000 3.000
DRF C15 C14 C13 120.000 3.000
DRF H14 C14 C13 120.000 3.000
DRF C14 C13 H13 120.000 3.000
DRF C14 C13 C12 120.000 3.000
DRF H13 C13 C12 120.000 3.000
DRF C13 C12 H12 120.000 3.000
DRF C13 C12 C11 120.000 3.000
DRF H12 C12 C11 120.000 3.000
DRF C12 C11 N22 120.000 3.000
DRF C12 C11 C16 120.000 3.000
DRF N22 C11 C16 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
DRF var_1 O55 C44 C41 C40 119.972 20.000 3
DRF var_2 C44 C41 O46 C48 -89.946 20.000 1
DRF var_3 C41 O46 C48 C49 179.975 20.000 1
DRF var_4 O46 C48 C49 H491 179.958 20.000 3
DRF var_5 C44 C41 C40 C33 -179.997 20.000 3
DRF var_6 C41 C40 C33 C32 -90.321 20.000 2
DRF CONST_1 C40 C33 C34 C35 180.000 0.000 0
DRF CONST_2 C40 C33 C32 C31 180.000 0.000 0
DRF CONST_3 C33 C32 C31 C30 0.000 0.000 0
DRF CONST_4 C32 C31 C30 O27 180.000 0.000 0
DRF CONST_5 C31 C30 C35 C34 0.000 0.000 0
DRF CONST_6 C30 C35 C34 C33 0.000 0.000 0
DRF var_7 C31 C30 O27 C24 0.041 20.000 1
DRF var_8 C30 O27 C24 C23 -179.982 20.000 1
DRF var_9 O27 C24 C23 N22 60.012 20.000 3
DRF var_10 C24 C23 N22 C3 -90.310 20.000 1
DRF CONST_7 C23 N22 C11 C12 30.000 0.000 0
DRF CONST_8 C23 N22 C3 C2 -30.000 0.000 0
DRF CONST_9 N22 C3 C2 C1 180.000 0.000 0
DRF CONST_10 C3 C2 C1 C6 0.000 0.000 0
DRF CONST_11 C2 C1 C6 C5 0.000 0.000 0
DRF CONST_12 C1 C6 C5 C4 0.000 0.000 0
DRF CONST_13 C6 C5 C4 O21 180.000 0.000 0
DRF CONST_14 C5 C4 C3 N22 180.000 0.000 0
DRF CONST_15 C5 C4 O21 C16 -150.000 0.000 0
DRF CONST_16 C4 O21 C16 C15 150.000 0.000 0
DRF CONST_17 O21 C16 C15 C14 180.000 0.000 0
DRF CONST_18 C16 C15 C14 C13 0.000 0.000 0
DRF CONST_19 C15 C14 C13 C12 0.000 0.000 0
DRF CONST_20 C14 C13 C12 C11 0.000 0.000 0
DRF CONST_21 C13 C12 C11 N22 180.000 0.000 0
DRF CONST_22 C12 C11 C16 O21 180.000 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
DRF chir_01 C41 C44 O46 C40 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
DRF plan-1 C44 0.020
DRF plan-1 O45 0.020
DRF plan-1 O55 0.020
DRF plan-1 C41 0.020
DRF plan-2 C33 0.020
DRF plan-2 C40 0.020
DRF plan-2 C34 0.020
DRF plan-2 C32 0.020
DRF plan-2 C35 0.020
DRF plan-2 C30 0.020
DRF plan-2 C31 0.020
DRF plan-2 H34 0.020
DRF plan-2 H35 0.020
DRF plan-2 O27 0.020
DRF plan-2 H31 0.020
DRF plan-2 H32 0.020
DRF plan-3 N22 0.020
DRF plan-3 C23 0.020
DRF plan-3 C11 0.020
DRF plan-3 C3 0.020
DRF plan-3 C16 0.020
DRF plan-3 C12 0.020
DRF plan-3 C15 0.020
DRF plan-3 C14 0.020
DRF plan-3 C13 0.020
DRF plan-3 O21 0.020
DRF plan-3 C4 0.020
DRF plan-3 C2 0.020
DRF plan-3 C1 0.020
DRF plan-3 H2 0.020
DRF plan-3 C6 0.020
DRF plan-3 H1 0.020
DRF plan-3 C5 0.020
DRF plan-3 H6 0.020
DRF plan-3 H5 0.020
DRF plan-3 H15 0.020
DRF plan-3 H14 0.020
DRF plan-3 H13 0.020
DRF plan-3 H12 0.020
# ------------------------------------------------------
|
