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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
P04 P04 '19-(cyclopropylamino)-4,6,7,15-tetra' non-polymer 48 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_P04
#
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
P04 O29 O O 0.000 0.000 0.000 0.000
P04 C28 C C 0.000 0.957 -0.078 -0.741
P04 C30 C CH2 0.000 1.826 1.132 -0.979
P04 H30 H H 0.000 2.542 0.941 -1.781
P04 H30A H H 0.000 2.365 1.405 -0.069
P04 C31 C CH2 0.000 0.889 2.285 -1.388
P04 H31 H H 0.000 1.151 2.658 -2.380
P04 H31A H H 0.000 0.949 3.102 -0.666
P04 C32 C CH2 0.000 -0.538 1.725 -1.410
P04 H32 H H 0.000 -0.709 1.152 -0.497
P04 H32A H H 0.000 -0.649 1.069 -2.276
P04 C33 C CH2 0.000 -1.553 2.860 -1.497
P04 H33 H H 0.000 -1.835 3.010 -2.542
P04 H33A H H 0.000 -1.100 3.775 -1.109
P04 C03 C CR5 0.000 -2.777 2.522 -0.689
P04 C02 C CR15 0.000 -3.584 3.456 -0.041
P04 H02 H H 0.000 -3.412 4.525 -0.025
P04 N27 N NH1 0.000 1.246 -1.258 -1.361
P04 HN27 H H 0.000 2.134 -1.447 -1.803
P04 C20 C CR6 0.000 0.183 -2.192 -1.325
P04 C19 C CR16 0.000 -1.119 -1.762 -1.077
P04 H19 H H 0.000 -1.321 -0.716 -0.883
P04 C21 C CR16 0.000 0.438 -3.534 -1.554
P04 H21 H H 0.000 1.454 -3.863 -1.729
P04 C22 C CR16 0.000 -0.590 -4.458 -1.562
P04 H22 H H 0.000 -0.385 -5.505 -1.745
P04 C23 C CR16 0.000 -1.883 -4.028 -1.333
P04 H23 H H 0.000 -2.696 -4.744 -1.350
P04 C18 C CR6 0.000 -2.152 -2.684 -1.081
P04 N17 N NH1 0.000 -3.500 -2.327 -0.844
P04 HN17 H H 0.000 -4.248 -3.001 -0.930
P04 C07 C CR6 0.000 -3.754 -0.995 -0.486
P04 N06 N NRD6 0.000 -2.974 0.012 -0.803
P04 C04 C CR56 0.000 -3.319 1.271 -0.457
P04 N08 N NRD6 0.000 -4.878 -0.806 0.231
P04 C09 C CR6 0.000 -5.239 0.399 0.615
P04 N05 N NR56 0.000 -4.461 1.473 0.284
P04 N01 N NRD5 0.000 -4.579 2.844 0.542
P04 N10 N NH1 0.000 -6.387 0.576 1.342
P04 HN10 H H 0.000 -6.661 1.503 1.636
P04 C11 C CH1 0.000 -7.217 -0.579 1.694
P04 H11 H H 0.000 -6.793 -1.571 1.487
P04 C13 C CH2 0.000 -8.732 -0.434 1.535
P04 H13 H H 0.000 -9.435 -1.264 1.434
P04 H13A H H 0.000 -9.261 0.510 1.388
P04 C12 C CH2 0.000 -8.108 -0.459 2.932
P04 H12A H H 0.000 -7.992 -1.350 3.553
P04 H12 H H 0.000 -7.818 0.424 3.507
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
P04 O29 n/a C28 START
P04 C28 O29 N27 .
P04 C30 C28 C31 .
P04 H30 C30 . .
P04 H30A C30 . .
P04 C31 C30 C32 .
P04 H31 C31 . .
P04 H31A C31 . .
P04 C32 C31 C33 .
P04 H32 C32 . .
P04 H32A C32 . .
P04 C33 C32 C03 .
P04 H33 C33 . .
P04 H33A C33 . .
P04 C03 C33 C02 .
P04 C02 C03 H02 .
P04 H02 C02 . .
P04 N27 C28 C20 .
P04 HN27 N27 . .
P04 C20 N27 C21 .
P04 C19 C20 H19 .
P04 H19 C19 . .
P04 C21 C20 C22 .
P04 H21 C21 . .
P04 C22 C21 C23 .
P04 H22 C22 . .
P04 C23 C22 C18 .
P04 H23 C23 . .
P04 C18 C23 N17 .
P04 N17 C18 C07 .
P04 HN17 N17 . .
P04 C07 N17 N08 .
P04 N06 C07 C04 .
P04 C04 N06 . .
P04 N08 C07 C09 .
P04 C09 N08 N10 .
P04 N05 C09 N01 .
P04 N01 N05 . .
P04 N10 C09 C11 .
P04 HN10 N10 . .
P04 C11 N10 C13 .
P04 H11 C11 . .
P04 C13 C11 C12 .
P04 H13 C13 . .
P04 H13A C13 . .
P04 C12 C13 H12 .
P04 H12A C12 . .
P04 H12 C12 . END
P04 N01 C02 . ADD
P04 C03 C04 . ADD
P04 C04 N05 . ADD
P04 C11 C12 . ADD
P04 C18 C19 . 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
P04 N01 C02 double 1.350 0.020
P04 N01 N05 single 1.402 0.020
P04 C02 C03 single 1.387 0.020
P04 H02 C02 single 1.083 0.020
P04 C03 C33 single 1.510 0.020
P04 C03 C04 double 1.490 0.020
P04 C04 N06 single 1.355 0.020
P04 C04 N05 single 1.337 0.020
P04 N05 C09 single 1.337 0.020
P04 N06 C07 double 1.350 0.020
P04 C07 N17 single 1.350 0.020
P04 N08 C07 single 1.350 0.020
P04 C09 N08 double 1.350 0.020
P04 N10 C09 single 1.350 0.020
P04 C11 N10 single 1.450 0.020
P04 HN10 N10 single 1.010 0.020
P04 C11 C12 single 1.524 0.020
P04 C13 C11 single 1.524 0.020
P04 H11 C11 single 1.099 0.020
P04 C12 C13 single 1.524 0.020
P04 H12 C12 single 1.092 0.020
P04 H12A C12 single 1.092 0.020
P04 H13 C13 single 1.092 0.020
P04 H13A C13 single 1.092 0.020
P04 N17 C18 single 1.350 0.020
P04 HN17 N17 single 1.010 0.020
P04 C18 C19 double 1.390 0.020
P04 C18 C23 single 1.390 0.020
P04 C19 C20 single 1.390 0.020
P04 H19 C19 single 1.083 0.020
P04 C20 N27 single 1.350 0.020
P04 C21 C20 double 1.390 0.020
P04 C22 C21 single 1.390 0.020
P04 H21 C21 single 1.083 0.020
P04 C23 C22 double 1.390 0.020
P04 H22 C22 single 1.083 0.020
P04 H23 C23 single 1.083 0.020
P04 N27 C28 single 1.330 0.020
P04 HN27 N27 single 1.010 0.020
P04 C28 O29 double 1.220 0.020
P04 C30 C28 single 1.510 0.020
P04 C31 C30 single 1.524 0.020
P04 H30 C30 single 1.092 0.020
P04 H30A C30 single 1.092 0.020
P04 C32 C31 single 1.524 0.020
P04 H31 C31 single 1.092 0.020
P04 H31A C31 single 1.092 0.020
P04 C33 C32 single 1.524 0.020
P04 H32 C32 single 1.092 0.020
P04 H32A C32 single 1.092 0.020
P04 H33 C33 single 1.092 0.020
P04 H33A C33 single 1.092 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
P04 O29 C28 C30 120.500 3.000
P04 O29 C28 N27 123.000 3.000
P04 C30 C28 N27 116.500 3.000
P04 C28 C30 H30 109.470 3.000
P04 C28 C30 H30A 109.470 3.000
P04 C28 C30 C31 109.470 3.000
P04 H30 C30 H30A 107.900 3.000
P04 H30 C30 C31 109.470 3.000
P04 H30A C30 C31 109.470 3.000
P04 C30 C31 H31 109.470 3.000
P04 C30 C31 H31A 109.470 3.000
P04 C30 C31 C32 111.000 3.000
P04 H31 C31 H31A 107.900 3.000
P04 H31 C31 C32 109.470 3.000
P04 H31A C31 C32 109.470 3.000
P04 C31 C32 H32 109.470 3.000
P04 C31 C32 H32A 109.470 3.000
P04 C31 C32 C33 111.000 3.000
P04 H32 C32 H32A 107.900 3.000
P04 H32 C32 C33 109.470 3.000
P04 H32A C32 C33 109.470 3.000
P04 C32 C33 H33 109.470 3.000
P04 C32 C33 H33A 109.470 3.000
P04 C32 C33 C03 109.470 3.000
P04 H33 C33 H33A 107.900 3.000
P04 H33 C33 C03 109.470 3.000
P04 H33A C33 C03 109.470 3.000
P04 C33 C03 C02 126.000 3.000
P04 C33 C03 C04 126.000 3.000
P04 C02 C03 C04 108.000 3.000
P04 C03 C02 H02 126.000 3.000
P04 C03 C02 N01 108.000 3.000
P04 H02 C02 N01 126.000 3.000
P04 C28 N27 HN27 120.000 3.000
P04 C28 N27 C20 120.000 3.000
P04 HN27 N27 C20 120.000 3.000
P04 N27 C20 C19 120.000 3.000
P04 N27 C20 C21 120.000 3.000
P04 C19 C20 C21 120.000 3.000
P04 C20 C19 H19 120.000 3.000
P04 C20 C19 C18 120.000 3.000
P04 H19 C19 C18 120.000 3.000
P04 C20 C21 H21 120.000 3.000
P04 C20 C21 C22 120.000 3.000
P04 H21 C21 C22 120.000 3.000
P04 C21 C22 H22 120.000 3.000
P04 C21 C22 C23 120.000 3.000
P04 H22 C22 C23 120.000 3.000
P04 C22 C23 H23 120.000 3.000
P04 C22 C23 C18 120.000 3.000
P04 H23 C23 C18 120.000 3.000
P04 C23 C18 N17 120.000 3.000
P04 C23 C18 C19 120.000 3.000
P04 N17 C18 C19 120.000 3.000
P04 C18 N17 HN17 120.000 3.000
P04 C18 N17 C07 120.000 3.000
P04 HN17 N17 C07 120.000 3.000
P04 N17 C07 N06 120.000 3.000
P04 N17 C07 N08 120.000 3.000
P04 N06 C07 N08 120.000 3.000
P04 C07 N06 C04 120.000 3.000
P04 N06 C04 C03 120.000 3.000
P04 N06 C04 N05 120.000 3.000
P04 C03 C04 N05 108.000 3.000
P04 C07 N08 C09 120.000 3.000
P04 N08 C09 N05 120.000 3.000
P04 N08 C09 N10 120.000 3.000
P04 N05 C09 N10 120.000 3.000
P04 C09 N05 N01 120.000 3.000
P04 C09 N05 C04 120.000 3.000
P04 N01 N05 C04 120.000 3.000
P04 N05 N01 C02 108.000 3.000
P04 C09 N10 HN10 120.000 3.000
P04 C09 N10 C11 120.000 3.000
P04 HN10 N10 C11 118.500 3.000
P04 N10 C11 H11 108.550 3.000
P04 N10 C11 C13 110.000 3.000
P04 N10 C11 C12 110.000 3.000
P04 H11 C11 C13 108.340 3.000
P04 H11 C11 C12 108.340 3.000
P04 C13 C11 C12 60.000 3.000
P04 C11 C13 H13 109.470 3.000
P04 C11 C13 H13A 109.470 3.000
P04 C11 C13 C12 60.000 3.000
P04 H13 C13 H13A 107.900 3.000
P04 H13 C13 C12 109.470 3.000
P04 H13A C13 C12 109.470 3.000
P04 C13 C12 H12A 109.470 3.000
P04 C13 C12 H12 109.470 3.000
P04 C13 C12 C11 60.000 3.000
P04 H12A C12 H12 107.900 3.000
P04 H12A C12 C11 109.470 3.000
P04 H12 C12 C11 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
P04 var_1 O29 C28 C30 C31 -51.932 20.000 3
P04 var_2 C28 C30 C31 C32 -1.005 20.000 3
P04 var_3 C30 C31 C32 C33 167.305 20.000 3
P04 var_4 C31 C32 C33 C03 -143.922 20.000 3
P04 var_5 C32 C33 C03 C02 149.045 20.000 2
P04 CONST_1 C33 C03 C04 N06 0.000 0.000 0
P04 CONST_2 C33 C03 C02 N01 180.000 0.000 0
P04 CONST_3 O29 C28 N27 C20 0.000 0.000 0
P04 var_6 C28 N27 C20 C21 -161.370 20.000 1
P04 CONST_4 N27 C20 C19 C18 180.000 0.000 0
P04 CONST_5 N27 C20 C21 C22 180.000 0.000 0
P04 CONST_6 C20 C21 C22 C23 0.000 0.000 0
P04 CONST_7 C21 C22 C23 C18 0.000 0.000 0
P04 CONST_8 C22 C23 C18 N17 180.000 0.000 0
P04 CONST_9 C23 C18 C19 C20 0.000 0.000 0
P04 var_7 C23 C18 N17 C07 175.045 20.000 1
P04 var_8 C18 N17 C07 N08 -154.431 20.000 1
P04 CONST_10 N17 C07 N06 C04 180.000 0.000 0
P04 CONST_11 C07 N06 C04 C03 180.000 0.000 0
P04 CONST_12 N06 C04 N05 C09 0.000 0.000 0
P04 CONST_13 N17 C07 N08 C09 180.000 0.000 0
P04 CONST_14 C07 N08 C09 N10 180.000 0.000 0
P04 CONST_15 N08 C09 N05 N01 180.000 0.000 0
P04 CONST_16 C09 N05 N01 C02 180.000 0.000 0
P04 CONST_17 N05 N01 C02 C03 0.000 0.000 0
P04 var_9 N08 C09 N10 C11 -0.018 20.000 1
P04 var_10 C09 N10 C11 C13 -136.349 20.000 3
P04 var_11 N10 C11 C12 C13 107.473 20.000 3
P04 var_12 N10 C11 C13 C12 -107.529 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
P04 chir_01 C11 N10 C12 C13 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
P04 plan-1 N01 0.020
P04 plan-1 C02 0.020
P04 plan-1 N05 0.020
P04 plan-1 C03 0.020
P04 plan-1 H02 0.020
P04 plan-1 C04 0.020
P04 plan-1 C33 0.020
P04 plan-1 N06 0.020
P04 plan-1 C07 0.020
P04 plan-1 N08 0.020
P04 plan-1 C09 0.020
P04 plan-1 N17 0.020
P04 plan-1 N10 0.020
P04 plan-1 HN17 0.020
P04 plan-1 HN10 0.020
P04 plan-2 N10 0.020
P04 plan-2 C09 0.020
P04 plan-2 C11 0.020
P04 plan-2 HN10 0.020
P04 plan-3 N17 0.020
P04 plan-3 C07 0.020
P04 plan-3 C18 0.020
P04 plan-3 HN17 0.020
P04 plan-4 C18 0.020
P04 plan-4 N17 0.020
P04 plan-4 C19 0.020
P04 plan-4 C23 0.020
P04 plan-4 C20 0.020
P04 plan-4 C21 0.020
P04 plan-4 C22 0.020
P04 plan-4 H19 0.020
P04 plan-4 N27 0.020
P04 plan-4 H21 0.020
P04 plan-4 H22 0.020
P04 plan-4 H23 0.020
P04 plan-4 HN17 0.020
P04 plan-4 HN27 0.020
P04 plan-5 N27 0.020
P04 plan-5 C20 0.020
P04 plan-5 C28 0.020
P04 plan-5 HN27 0.020
P04 plan-6 C28 0.020
P04 plan-6 N27 0.020
P04 plan-6 O29 0.020
P04 plan-6 C30 0.020
P04 plan-6 HN27 0.020
# ------------------------------------------------------
|
