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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
P44 P44 '2-(CYCLOHEXYLMETHYLAMINO)-4-(PHENYLA' non-polymer 47 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_P44
#
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
P44 N26 N NS 0.000 0.000 0.000 0.000
P44 C25 C CSP 0.000 -1.014 -0.513 -0.021
P44 C03 C CR5 0.000 -2.291 -1.159 -0.046
P44 C02 C CR15 0.000 -3.539 -0.565 0.231
P44 H02 H H 0.000 -3.698 0.471 0.504
P44 C04 C CR56 0.000 -2.541 -2.505 -0.353
P44 N06 N NRD6 0.000 -1.757 -3.533 -0.690
P44 C07 C CR6 0.000 -2.287 -4.723 -0.928
P44 N17 N NH1 0.000 -1.466 -5.776 -1.275
P44 HN17 H H 0.000 -1.863 -6.686 -1.459
P44 C18 C CH2 0.000 -0.019 -5.573 -1.377
P44 H181 H H 0.000 0.370 -5.240 -0.412
P44 H182 H H 0.000 0.190 -4.814 -2.134
P44 C19 C CH1 0.000 0.653 -6.889 -1.772
P44 H19 H H 0.000 0.198 -7.269 -2.697
P44 C24 C CH2 0.000 0.465 -7.915 -0.652
P44 H241 H H 0.000 -0.601 -8.084 -0.489
P44 H242 H H 0.000 0.917 -7.537 0.267
P44 C23 C CH2 0.000 1.137 -9.231 -1.049
P44 H231 H H 0.000 0.684 -9.608 -1.968
P44 H232 H H 0.000 1.001 -9.964 -0.250
P44 C22 C CH2 0.000 2.632 -8.992 -1.276
P44 H221 H H 0.000 3.112 -9.932 -1.557
P44 H222 H H 0.000 3.084 -8.616 -0.356
P44 C21 C CH2 0.000 2.820 -7.967 -2.395
P44 H211 H H 0.000 2.368 -8.346 -3.314
P44 H212 H H 0.000 3.886 -7.798 -2.558
P44 C20 C CH2 0.000 2.147 -6.651 -1.999
P44 H202 H H 0.000 2.284 -5.920 -2.798
P44 H201 H H 0.000 2.601 -6.274 -1.081
P44 N08 N NRD6 0.000 -3.606 -4.919 -0.839
P44 C09 C CR6 0.000 -4.416 -3.930 -0.510
P44 N05 N NR56 0.000 -3.895 -2.690 -0.257
P44 N01 N NRD5 0.000 -4.472 -1.469 0.105
P44 N10 N NH1 0.000 -5.767 -4.143 -0.422
P44 HN10 H H 0.000 -6.374 -3.406 -0.093
P44 C11 C CR6 0.000 -6.305 -5.381 -0.788
P44 C16 C CR16 0.000 -5.723 -6.118 -1.813
P44 H16 H H 0.000 -4.855 -5.732 -2.333
P44 C15 C CR16 0.000 -6.253 -7.343 -2.166
P44 H15 H H 0.000 -5.795 -7.922 -2.958
P44 C14 C CR16 0.000 -7.369 -7.831 -1.510
P44 H14 H H 0.000 -7.785 -8.790 -1.793
P44 C13 C CR16 0.000 -7.953 -7.098 -0.495
P44 H13 H H 0.000 -8.826 -7.483 0.017
P44 C12 C CR16 0.000 -7.425 -5.875 -0.131
P44 H12 H H 0.000 -7.883 -5.301 0.665
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
P44 N26 n/a C25 START
P44 C25 N26 C03 .
P44 C03 C25 C04 .
P44 C02 C03 H02 .
P44 H02 C02 . .
P44 C04 C03 N06 .
P44 N06 C04 C07 .
P44 C07 N06 N08 .
P44 N17 C07 C18 .
P44 HN17 N17 . .
P44 C18 N17 C19 .
P44 H181 C18 . .
P44 H182 C18 . .
P44 C19 C18 C24 .
P44 H19 C19 . .
P44 C24 C19 C23 .
P44 H241 C24 . .
P44 H242 C24 . .
P44 C23 C24 C22 .
P44 H231 C23 . .
P44 H232 C23 . .
P44 C22 C23 C21 .
P44 H221 C22 . .
P44 H222 C22 . .
P44 C21 C22 C20 .
P44 H211 C21 . .
P44 H212 C21 . .
P44 C20 C21 H201 .
P44 H202 C20 . .
P44 H201 C20 . .
P44 N08 C07 C09 .
P44 C09 N08 N10 .
P44 N05 C09 N01 .
P44 N01 N05 . .
P44 N10 C09 C11 .
P44 HN10 N10 . .
P44 C11 N10 C16 .
P44 C16 C11 C15 .
P44 H16 C16 . .
P44 C15 C16 C14 .
P44 H15 C15 . .
P44 C14 C15 C13 .
P44 H14 C14 . .
P44 C13 C14 C12 .
P44 H13 C13 . .
P44 C12 C13 H12 .
P44 H12 C12 . END
P44 N01 C02 . ADD
P44 C04 N05 . ADD
P44 C11 C12 . ADD
P44 C19 C20 . 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
P44 N01 C02 double 1.350 0.020
P44 N01 N05 single 1.402 0.020
P44 C02 C03 single 1.387 0.020
P44 H02 C02 single 1.083 0.020
P44 C03 C25 single 1.335 0.020
P44 C04 C03 double 1.490 0.020
P44 N06 C04 single 1.355 0.020
P44 C04 N05 single 1.337 0.020
P44 N05 C09 single 1.337 0.020
P44 C07 N06 double 1.350 0.020
P44 N17 C07 single 1.350 0.020
P44 N08 C07 single 1.350 0.020
P44 C09 N08 double 1.350 0.020
P44 N10 C09 single 1.350 0.020
P44 C11 N10 single 1.350 0.020
P44 HN10 N10 single 1.010 0.020
P44 C11 C12 double 1.390 0.020
P44 C16 C11 single 1.390 0.020
P44 C12 C13 single 1.390 0.020
P44 H12 C12 single 1.083 0.020
P44 C13 C14 double 1.390 0.020
P44 H13 C13 single 1.083 0.020
P44 C14 C15 single 1.390 0.020
P44 H14 C14 single 1.083 0.020
P44 C15 C16 double 1.390 0.020
P44 H15 C15 single 1.083 0.020
P44 H16 C16 single 1.083 0.020
P44 C18 N17 single 1.450 0.020
P44 HN17 N17 single 1.010 0.020
P44 C19 C18 single 1.524 0.020
P44 H181 C18 single 1.092 0.020
P44 H182 C18 single 1.092 0.020
P44 C19 C20 single 1.524 0.020
P44 C24 C19 single 1.524 0.020
P44 H19 C19 single 1.099 0.020
P44 C20 C21 single 1.524 0.020
P44 H201 C20 single 1.092 0.020
P44 H202 C20 single 1.092 0.020
P44 C21 C22 single 1.524 0.020
P44 H211 C21 single 1.092 0.020
P44 H212 C21 single 1.092 0.020
P44 C22 C23 single 1.524 0.020
P44 H221 C22 single 1.092 0.020
P44 H222 C22 single 1.092 0.020
P44 C23 C24 single 1.524 0.020
P44 H231 C23 single 1.092 0.020
P44 H232 C23 single 1.092 0.020
P44 H241 C24 single 1.092 0.020
P44 H242 C24 single 1.092 0.020
P44 C25 N26 triple 1.158 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
P44 N26 C25 C03 180.000 3.000
P44 C25 C03 C02 108.000 3.000
P44 C25 C03 C04 108.000 3.000
P44 C02 C03 C04 108.000 3.000
P44 C03 C02 H02 126.000 3.000
P44 C03 C02 N01 108.000 3.000
P44 H02 C02 N01 126.000 3.000
P44 C03 C04 N06 120.000 3.000
P44 C03 C04 N05 108.000 3.000
P44 N06 C04 N05 120.000 3.000
P44 C04 N06 C07 120.000 3.000
P44 N06 C07 N17 120.000 3.000
P44 N06 C07 N08 120.000 3.000
P44 N17 C07 N08 120.000 3.000
P44 C07 N17 HN17 120.000 3.000
P44 C07 N17 C18 120.000 3.000
P44 HN17 N17 C18 118.500 3.000
P44 N17 C18 H181 109.470 3.000
P44 N17 C18 H182 109.470 3.000
P44 N17 C18 C19 110.000 3.000
P44 H181 C18 H182 107.900 3.000
P44 H181 C18 C19 109.470 3.000
P44 H182 C18 C19 109.470 3.000
P44 C18 C19 H19 108.340 3.000
P44 C18 C19 C24 109.470 3.000
P44 C18 C19 C20 109.470 3.000
P44 H19 C19 C24 108.340 3.000
P44 H19 C19 C20 108.340 3.000
P44 C24 C19 C20 109.470 3.000
P44 C19 C24 H241 109.470 3.000
P44 C19 C24 H242 109.470 3.000
P44 C19 C24 C23 111.000 3.000
P44 H241 C24 H242 107.900 3.000
P44 H241 C24 C23 109.470 3.000
P44 H242 C24 C23 109.470 3.000
P44 C24 C23 H231 109.470 3.000
P44 C24 C23 H232 109.470 3.000
P44 C24 C23 C22 111.000 3.000
P44 H231 C23 H232 107.900 3.000
P44 H231 C23 C22 109.470 3.000
P44 H232 C23 C22 109.470 3.000
P44 C23 C22 H221 109.470 3.000
P44 C23 C22 H222 109.470 3.000
P44 C23 C22 C21 111.000 3.000
P44 H221 C22 H222 107.900 3.000
P44 H221 C22 C21 109.470 3.000
P44 H222 C22 C21 109.470 3.000
P44 C22 C21 H211 109.470 3.000
P44 C22 C21 H212 109.470 3.000
P44 C22 C21 C20 111.000 3.000
P44 H211 C21 H212 107.900 3.000
P44 H211 C21 C20 109.470 3.000
P44 H212 C21 C20 109.470 3.000
P44 C21 C20 H202 109.470 3.000
P44 C21 C20 H201 109.470 3.000
P44 C21 C20 C19 111.000 3.000
P44 H202 C20 H201 107.900 3.000
P44 H202 C20 C19 109.470 3.000
P44 H201 C20 C19 109.470 3.000
P44 C07 N08 C09 120.000 3.000
P44 N08 C09 N05 120.000 3.000
P44 N08 C09 N10 120.000 3.000
P44 N05 C09 N10 120.000 3.000
P44 C09 N05 N01 120.000 3.000
P44 C09 N05 C04 120.000 3.000
P44 N01 N05 C04 120.000 3.000
P44 N05 N01 C02 108.000 3.000
P44 C09 N10 HN10 120.000 3.000
P44 C09 N10 C11 120.000 3.000
P44 HN10 N10 C11 120.000 3.000
P44 N10 C11 C16 120.000 3.000
P44 N10 C11 C12 120.000 3.000
P44 C16 C11 C12 120.000 3.000
P44 C11 C16 H16 120.000 3.000
P44 C11 C16 C15 120.000 3.000
P44 H16 C16 C15 120.000 3.000
P44 C16 C15 H15 120.000 3.000
P44 C16 C15 C14 120.000 3.000
P44 H15 C15 C14 120.000 3.000
P44 C15 C14 H14 120.000 3.000
P44 C15 C14 C13 120.000 3.000
P44 H14 C14 C13 120.000 3.000
P44 C14 C13 H13 120.000 3.000
P44 C14 C13 C12 120.000 3.000
P44 H13 C13 C12 120.000 3.000
P44 C13 C12 H12 120.000 3.000
P44 C13 C12 C11 120.000 3.000
P44 H12 C12 C11 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
P44 var_1 N26 C25 C03 C04 -0.501 20.000 1
P44 CONST_1 C25 C03 C02 N01 180.000 0.000 0
P44 CONST_2 C25 C03 C04 N06 0.000 0.000 0
P44 CONST_3 C03 C04 N05 C09 180.000 0.000 0
P44 CONST_4 C03 C04 N06 C07 180.000 0.000 0
P44 CONST_5 C04 N06 C07 N08 0.000 0.000 0
P44 var_2 N06 C07 N17 C18 0.045 20.000 1
P44 var_3 C07 N17 C18 C19 179.978 20.000 3
P44 var_4 N17 C18 C19 C24 -64.989 20.000 3
P44 var_5 C18 C19 C20 C21 180.000 20.000 3
P44 var_6 C18 C19 C24 C23 180.000 20.000 3
P44 var_7 C19 C24 C23 C22 60.000 20.000 3
P44 var_8 C24 C23 C22 C21 -60.000 20.000 3
P44 var_9 C23 C22 C21 C20 60.000 20.000 3
P44 var_10 C22 C21 C20 C19 -60.000 20.000 3
P44 CONST_6 N06 C07 N08 C09 0.000 0.000 0
P44 CONST_7 C07 N08 C09 N10 180.000 0.000 0
P44 CONST_8 N08 C09 N05 N01 180.000 0.000 0
P44 CONST_9 C09 N05 N01 C02 180.000 0.000 0
P44 CONST_10 N05 N01 C02 C03 0.000 0.000 0
P44 var_11 N08 C09 N10 C11 -5.296 20.000 1
P44 var_12 C09 N10 C11 C16 -33.033 20.000 1
P44 CONST_11 N10 C11 C12 C13 180.000 0.000 0
P44 CONST_12 N10 C11 C16 C15 180.000 0.000 0
P44 CONST_13 C11 C16 C15 C14 0.000 0.000 0
P44 CONST_14 C16 C15 C14 C13 0.000 0.000 0
P44 CONST_15 C15 C14 C13 C12 0.000 0.000 0
P44 CONST_16 C14 C13 C12 C11 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
P44 chir_01 C19 C18 C20 C24 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
P44 plan-1 N01 0.020
P44 plan-1 C02 0.020
P44 plan-1 N05 0.020
P44 plan-1 C03 0.020
P44 plan-1 H02 0.020
P44 plan-1 C04 0.020
P44 plan-1 C25 0.020
P44 plan-1 N06 0.020
P44 plan-1 C07 0.020
P44 plan-1 N08 0.020
P44 plan-1 C09 0.020
P44 plan-1 N17 0.020
P44 plan-1 N10 0.020
P44 plan-1 HN17 0.020
P44 plan-1 HN10 0.020
P44 plan-2 N10 0.020
P44 plan-2 C09 0.020
P44 plan-2 C11 0.020
P44 plan-2 HN10 0.020
P44 plan-3 C11 0.020
P44 plan-3 N10 0.020
P44 plan-3 C12 0.020
P44 plan-3 C16 0.020
P44 plan-3 C13 0.020
P44 plan-3 C14 0.020
P44 plan-3 C15 0.020
P44 plan-3 H12 0.020
P44 plan-3 H13 0.020
P44 plan-3 H14 0.020
P44 plan-3 H15 0.020
P44 plan-3 H16 0.020
P44 plan-3 HN10 0.020
P44 plan-4 N17 0.020
P44 plan-4 C07 0.020
P44 plan-4 C18 0.020
P44 plan-4 HN17 0.020
# ------------------------------------------------------
|
