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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
P1Z P1Z '4-BUTYL-1,2-DIPHENYL-PYRAZOLIDINE-3,' non-polymer 43 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_P1Z
#
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
P1Z O5 O O 0.000 0.000 0.000 0.000
P1Z C5 C CR5 0.000 -1.044 -0.617 0.007
P1Z C4 C CH1 0.000 -1.209 -2.120 0.105
P1Z H4 H H 0.000 -0.731 -2.617 -0.751
P1Z C3 C CR5 0.000 -2.709 -2.327 0.070
P1Z O3 O O 0.000 -3.300 -3.384 0.125
P1Z C18 C CH2 0.000 -0.627 -2.640 1.421
P1Z H181 H H 0.000 -0.917 -3.683 1.560
P1Z H182 H H 0.000 -1.012 -2.042 2.250
P1Z C19 C CH2 0.000 0.899 -2.534 1.380
P1Z H191 H H 0.000 1.188 -1.491 1.239
P1Z H192 H H 0.000 1.282 -3.132 0.551
P1Z C20 C CH2 0.000 1.482 -3.053 2.697
P1Z H201 H H 0.000 1.191 -4.096 2.836
P1Z H202 H H 0.000 1.097 -2.455 3.525
P1Z C21 C CH3 0.000 3.008 -2.948 2.656
P1Z H213 H H 0.000 3.415 -3.306 3.567
P1Z H212 H H 0.000 3.384 -3.528 1.852
P1Z H211 H H 0.000 3.292 -1.936 2.520
P1Z N1 N NR5 0.000 -2.286 -0.104 -0.069
P1Z C6 C CR6 0.000 -2.565 1.263 -0.173
P1Z C11 C CR16 0.000 -3.439 1.722 -1.149
P1Z H11 H H 0.000 -3.900 1.022 -1.835
P1Z C10 C CR16 0.000 -3.718 3.071 -1.246
P1Z H10 H H 0.000 -4.406 3.428 -2.002
P1Z C9 C CR16 0.000 -3.120 3.965 -0.377
P1Z H9 H H 0.000 -3.337 5.023 -0.458
P1Z C7 C CR16 0.000 -1.967 2.164 0.698
P1Z H7 H H 0.000 -1.282 1.809 1.459
P1Z C8 C CR16 0.000 -2.247 3.513 0.594
P1Z H8 H H 0.000 -1.781 4.216 1.273
P1Z N2 N NR5 0.000 -3.257 -1.101 -0.032
P1Z C12 C CR6 0.000 -4.634 -0.859 -0.094
P1Z C17 C CR16 0.000 -5.212 0.091 0.738
P1Z H17 H H 0.000 -4.598 0.642 1.440
P1Z C13 C CR16 0.000 -5.427 -1.572 -0.985
P1Z H13 H H 0.000 -4.980 -2.316 -1.632
P1Z C14 C CR16 0.000 -6.784 -1.330 -1.044
P1Z H14 H H 0.000 -7.403 -1.886 -1.737
P1Z C15 C CR16 0.000 -7.356 -0.379 -0.217
P1Z H15 H H 0.000 -8.422 -0.191 -0.266
P1Z C16 C CR16 0.000 -6.570 0.333 0.669
P1Z H16 H H 0.000 -7.019 1.081 1.311
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
P1Z O5 n/a C5 START
P1Z C5 O5 N1 .
P1Z C4 C5 C18 .
P1Z H4 C4 . .
P1Z C3 C4 O3 .
P1Z O3 C3 . .
P1Z C18 C4 C19 .
P1Z H181 C18 . .
P1Z H182 C18 . .
P1Z C19 C18 C20 .
P1Z H191 C19 . .
P1Z H192 C19 . .
P1Z C20 C19 C21 .
P1Z H201 C20 . .
P1Z H202 C20 . .
P1Z C21 C20 H211 .
P1Z H213 C21 . .
P1Z H212 C21 . .
P1Z H211 C21 . .
P1Z N1 C5 N2 .
P1Z C6 N1 C7 .
P1Z C11 C6 C10 .
P1Z H11 C11 . .
P1Z C10 C11 C9 .
P1Z H10 C10 . .
P1Z C9 C10 H9 .
P1Z H9 C9 . .
P1Z C7 C6 C8 .
P1Z H7 C7 . .
P1Z C8 C7 H8 .
P1Z H8 C8 . .
P1Z N2 N1 C12 .
P1Z C12 N2 C13 .
P1Z C17 C12 H17 .
P1Z H17 C17 . .
P1Z C13 C12 C14 .
P1Z H13 C13 . .
P1Z C14 C13 C15 .
P1Z H14 C14 . .
P1Z C15 C14 C16 .
P1Z H15 C15 . .
P1Z C16 C15 H16 .
P1Z H16 C16 . END
P1Z C16 C17 . ADD
P1Z C8 C9 . ADD
P1Z N2 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
P1Z C16 C17 double 1.390 0.020
P1Z C16 C15 single 1.390 0.020
P1Z H16 C16 single 1.083 0.020
P1Z C17 C12 single 1.390 0.020
P1Z H17 C17 single 1.083 0.020
P1Z C13 C12 double 1.390 0.020
P1Z C12 N2 single 1.337 0.020
P1Z C14 C13 single 1.390 0.020
P1Z H13 C13 single 1.083 0.020
P1Z C15 C14 double 1.390 0.020
P1Z H14 C14 single 1.083 0.020
P1Z H15 C15 single 1.083 0.020
P1Z C8 C9 double 1.390 0.020
P1Z C8 C7 single 1.390 0.020
P1Z H8 C8 single 1.083 0.020
P1Z C9 C10 single 1.390 0.020
P1Z H9 C9 single 1.083 0.020
P1Z C10 C11 double 1.390 0.020
P1Z H10 C10 single 1.083 0.020
P1Z C11 C6 single 1.390 0.020
P1Z H11 C11 single 1.083 0.020
P1Z C7 C6 double 1.390 0.020
P1Z C6 N1 single 1.337 0.020
P1Z H7 C7 single 1.083 0.020
P1Z C21 C20 single 1.513 0.020
P1Z H211 C21 single 1.059 0.020
P1Z H212 C21 single 1.059 0.020
P1Z H213 C21 single 1.059 0.020
P1Z C20 C19 single 1.524 0.020
P1Z H201 C20 single 1.092 0.020
P1Z H202 C20 single 1.092 0.020
P1Z C19 C18 single 1.524 0.020
P1Z H191 C19 single 1.092 0.020
P1Z H192 C19 single 1.092 0.020
P1Z C18 C4 single 1.524 0.020
P1Z H181 C18 single 1.092 0.020
P1Z H182 C18 single 1.092 0.020
P1Z N2 C3 single 1.337 0.020
P1Z N2 N1 single 1.400 0.020
P1Z C3 C4 single 1.480 0.020
P1Z O3 C3 double 1.285 0.020
P1Z C4 C5 single 1.480 0.020
P1Z H4 C4 single 1.099 0.020
P1Z N1 C5 single 1.337 0.020
P1Z C5 O5 double 1.285 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
P1Z O5 C5 C4 108.000 3.000
P1Z O5 C5 N1 108.000 3.000
P1Z C4 C5 N1 126.000 3.000
P1Z C5 C4 H4 109.470 3.000
P1Z C5 C4 C3 109.500 3.000
P1Z C5 C4 C18 109.470 3.000
P1Z H4 C4 C3 109.470 3.000
P1Z H4 C4 C18 108.340 3.000
P1Z C3 C4 C18 109.470 3.000
P1Z C4 C3 O3 108.000 3.000
P1Z C4 C3 N2 126.000 3.000
P1Z O3 C3 N2 108.000 3.000
P1Z C4 C18 H181 109.470 3.000
P1Z C4 C18 H182 109.470 3.000
P1Z C4 C18 C19 111.000 3.000
P1Z H181 C18 H182 107.900 3.000
P1Z H181 C18 C19 109.470 3.000
P1Z H182 C18 C19 109.470 3.000
P1Z C18 C19 H191 109.470 3.000
P1Z C18 C19 H192 109.470 3.000
P1Z C18 C19 C20 111.000 3.000
P1Z H191 C19 H192 107.900 3.000
P1Z H191 C19 C20 109.470 3.000
P1Z H192 C19 C20 109.470 3.000
P1Z C19 C20 H201 109.470 3.000
P1Z C19 C20 H202 109.470 3.000
P1Z C19 C20 C21 111.000 3.000
P1Z H201 C20 H202 107.900 3.000
P1Z H201 C20 C21 109.470 3.000
P1Z H202 C20 C21 109.470 3.000
P1Z C20 C21 H213 109.470 3.000
P1Z C20 C21 H212 109.470 3.000
P1Z C20 C21 H211 109.470 3.000
P1Z H213 C21 H212 109.470 3.000
P1Z H213 C21 H211 109.470 3.000
P1Z H212 C21 H211 109.470 3.000
P1Z C5 N1 C6 108.000 3.000
P1Z C5 N1 N2 108.000 3.000
P1Z C6 N1 N2 108.000 3.000
P1Z N1 C6 C11 132.000 3.000
P1Z N1 C6 C7 132.000 3.000
P1Z C11 C6 C7 120.000 3.000
P1Z C6 C11 H11 120.000 3.000
P1Z C6 C11 C10 120.000 3.000
P1Z H11 C11 C10 120.000 3.000
P1Z C11 C10 H10 120.000 3.000
P1Z C11 C10 C9 120.000 3.000
P1Z H10 C10 C9 120.000 3.000
P1Z C10 C9 H9 120.000 3.000
P1Z C10 C9 C8 120.000 3.000
P1Z H9 C9 C8 120.000 3.000
P1Z C6 C7 H7 120.000 3.000
P1Z C6 C7 C8 120.000 3.000
P1Z H7 C7 C8 120.000 3.000
P1Z C7 C8 H8 120.000 3.000
P1Z C7 C8 C9 120.000 3.000
P1Z H8 C8 C9 120.000 3.000
P1Z N1 N2 C12 108.000 3.000
P1Z N1 N2 C3 108.000 3.000
P1Z C12 N2 C3 108.000 3.000
P1Z N2 C12 C17 132.000 3.000
P1Z N2 C12 C13 132.000 3.000
P1Z C17 C12 C13 120.000 3.000
P1Z C12 C17 H17 120.000 3.000
P1Z C12 C17 C16 120.000 3.000
P1Z H17 C17 C16 120.000 3.000
P1Z C12 C13 H13 120.000 3.000
P1Z C12 C13 C14 120.000 3.000
P1Z H13 C13 C14 120.000 3.000
P1Z C13 C14 H14 120.000 3.000
P1Z C13 C14 C15 120.000 3.000
P1Z H14 C14 C15 120.000 3.000
P1Z C14 C15 H15 120.000 3.000
P1Z C14 C15 C16 120.000 3.000
P1Z H15 C15 C16 120.000 3.000
P1Z C15 C16 H16 120.000 3.000
P1Z C15 C16 C17 120.000 3.000
P1Z H16 C16 C17 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
P1Z var_1 O5 C5 C4 C18 60.000 20.000 1
P1Z CONST_1 C5 C4 C3 O3 180.000 0.000 0
P1Z var_2 C5 C4 C18 C19 -70.426 20.000 3
P1Z var_3 C4 C18 C19 C20 179.969 20.000 3
P1Z var_4 C18 C19 C20 C21 180.000 20.000 3
P1Z var_5 C19 C20 C21 H211 59.974 20.000 3
P1Z CONST_2 O5 C5 N1 N2 180.000 0.000 0
P1Z var_6 C5 N1 C6 C7 -49.358 20.000 1
P1Z CONST_3 N1 C6 C11 C10 180.000 0.000 0
P1Z CONST_4 C6 C11 C10 C9 0.000 0.000 0
P1Z CONST_5 C11 C10 C9 C8 0.000 0.000 0
P1Z CONST_6 N1 C6 C7 C8 180.000 0.000 0
P1Z CONST_7 C6 C7 C8 C9 0.000 0.000 0
P1Z CONST_8 C7 C8 C9 C10 0.000 0.000 0
P1Z CONST_9 C5 N1 N2 C12 180.000 0.000 0
P1Z CONST_10 N1 N2 C3 C4 0.000 0.000 0
P1Z var_7 N1 N2 C12 C13 130.760 20.000 1
P1Z CONST_11 N2 C12 C17 C16 180.000 0.000 0
P1Z CONST_12 N2 C12 C13 C14 180.000 0.000 0
P1Z CONST_13 C12 C13 C14 C15 0.000 0.000 0
P1Z CONST_14 C13 C14 C15 C16 0.000 0.000 0
P1Z CONST_15 C14 C15 C16 C17 0.000 0.000 0
P1Z CONST_16 C15 C16 C17 C12 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
P1Z chir_01 C4 C18 C3 C5 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
P1Z plan-1 C16 0.020
P1Z plan-1 C17 0.020
P1Z plan-1 C15 0.020
P1Z plan-1 H16 0.020
P1Z plan-1 C12 0.020
P1Z plan-1 C13 0.020
P1Z plan-1 C14 0.020
P1Z plan-1 H17 0.020
P1Z plan-1 N2 0.020
P1Z plan-1 H13 0.020
P1Z plan-1 H14 0.020
P1Z plan-1 H15 0.020
P1Z plan-2 C8 0.020
P1Z plan-2 C9 0.020
P1Z plan-2 C7 0.020
P1Z plan-2 H8 0.020
P1Z plan-2 C10 0.020
P1Z plan-2 C11 0.020
P1Z plan-2 C6 0.020
P1Z plan-2 H9 0.020
P1Z plan-2 H10 0.020
P1Z plan-2 H11 0.020
P1Z plan-2 N1 0.020
P1Z plan-2 H7 0.020
P1Z plan-3 N2 0.020
P1Z plan-3 C12 0.020
P1Z plan-3 C3 0.020
P1Z plan-3 N1 0.020
P1Z plan-3 C4 0.020
P1Z plan-3 C5 0.020
P1Z plan-3 O3 0.020
P1Z plan-3 O5 0.020
P1Z plan-3 C6 0.020
# ------------------------------------------------------
|
