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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
367 367 '"3-HYDROXYPROPYL 3-[({7-[AMINO(IMINO' non-polymer 51 30 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_367
#
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
367 O43 O OS 0.000 0.000 0.000 0.000
367 S36 S ST 0.000 -1.448 0.017 0.155
367 O42 O OS 0.000 -2.060 -0.215 1.455
367 O38 O O2 0.000 -1.984 1.456 -0.423
367 C44 C CH2 0.000 -1.619 2.656 0.242
367 H441 H H 0.000 -0.531 2.750 0.243
367 H442 H H 0.000 -1.981 2.622 1.271
367 C45 C CH2 0.000 -2.232 3.849 -0.475
367 H451 H H 0.000 -3.315 3.717 -0.489
367 H452 H H 0.000 -1.854 3.861 -1.499
367 C46 C CH2 0.000 -1.888 5.162 0.209
367 H461 H H 0.000 -0.805 5.304 0.214
367 H462 H H 0.000 -2.256 5.151 1.237
367 O47 O OH1 0.000 -2.503 6.226 -0.504
367 H47 H H 0.000 -1.822 6.756 -0.939
367 C31 C CR6 0.000 -2.113 -1.176 -0.932
367 C30 C CR16 0.000 -1.395 -1.565 -2.063
367 H30 H H 0.000 -0.426 -1.127 -2.267
367 C29 C CR16 0.000 -1.925 -2.520 -2.931
367 H29 H H 0.000 -1.369 -2.822 -3.810
367 C28 C CR16 0.000 -3.173 -3.085 -2.668
367 H28 H H 0.000 -3.589 -3.828 -3.337
367 C32 C CR16 0.000 -3.361 -1.740 -0.670
367 H32 H H 0.000 -3.923 -1.441 0.206
367 C27 C CR6 0.000 -3.875 -2.688 -1.540
367 C21 C C 0.000 -5.191 -3.286 -1.263
367 O22 O O 0.000 -5.462 -4.424 -1.639
367 N20 N NH1 0.000 -6.065 -2.475 -0.516
367 H20 H H 0.000 -5.715 -1.559 -0.272
367 C02 C CR6 0.000 -7.358 -2.773 -0.069
367 C01 C CR66 0.000 -7.880 -2.219 1.111
367 C10 C CR16 0.000 -7.126 -1.335 1.901
367 H10 H H 0.000 -6.120 -1.072 1.599
367 C11 C CR6 0.000 -7.661 -0.792 3.069
367 C17 C C 0.000 -6.870 0.124 3.876
367 N19 N NH2 0.000 -7.309 0.717 5.054
367 H192 H H 0.000 -8.243 0.531 5.421
367 H191 H H 0.000 -6.708 1.354 5.579
367 N18 N N 0.000 -5.652 0.413 3.465
367 H18 H H 0.000 -5.087 1.014 3.964
367 C14 C CR16 0.000 -8.953 -1.126 3.466
367 H14 H H 0.000 -9.366 -0.705 4.374
367 C13 C CR16 0.000 -9.716 -2.003 2.694
367 H13 H H 0.000 -10.720 -2.258 3.008
367 C06 C CR66 0.000 -9.193 -2.558 1.514
367 C05 C CR16 0.000 -9.947 -3.443 0.725
367 H05 H H 0.000 -10.953 -3.706 1.026
367 C04 C CR16 0.000 -9.412 -3.986 -0.444
367 H04 H H 0.000 -10.003 -4.667 -1.043
367 C03 C CR16 0.000 -8.120 -3.652 -0.840
367 H03 H H 0.000 -7.707 -4.074 -1.748
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
367 O43 n/a S36 START
367 S36 O43 C31 .
367 O42 S36 . .
367 O38 S36 C44 .
367 C44 O38 C45 .
367 H441 C44 . .
367 H442 C44 . .
367 C45 C44 C46 .
367 H451 C45 . .
367 H452 C45 . .
367 C46 C45 O47 .
367 H461 C46 . .
367 H462 C46 . .
367 O47 C46 H47 .
367 H47 O47 . .
367 C31 S36 C32 .
367 C30 C31 C29 .
367 H30 C30 . .
367 C29 C30 C28 .
367 H29 C29 . .
367 C28 C29 H28 .
367 H28 C28 . .
367 C32 C31 C27 .
367 H32 C32 . .
367 C27 C32 C21 .
367 C21 C27 N20 .
367 O22 C21 . .
367 N20 C21 C02 .
367 H20 N20 . .
367 C02 N20 C01 .
367 C01 C02 C10 .
367 C10 C01 C11 .
367 H10 C10 . .
367 C11 C10 C14 .
367 C17 C11 N18 .
367 N19 C17 H191 .
367 H192 N19 . .
367 H191 N19 . .
367 N18 C17 H18 .
367 H18 N18 . .
367 C14 C11 C13 .
367 H14 C14 . .
367 C13 C14 C06 .
367 H13 C13 . .
367 C06 C13 C05 .
367 C05 C06 C04 .
367 H05 C05 . .
367 C04 C05 C03 .
367 H04 C04 . .
367 C03 C04 H03 .
367 H03 C03 . END
367 C01 C06 . ADD
367 C02 C03 . ADD
367 C27 C28 . 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
367 C01 C02 double 1.490 0.020
367 C01 C06 single 1.490 0.020
367 C10 C01 single 1.390 0.020
367 C02 C03 single 1.390 0.020
367 C02 N20 single 1.350 0.020
367 C03 C04 double 1.390 0.020
367 H03 C03 single 1.083 0.020
367 C04 C05 single 1.390 0.020
367 H04 C04 single 1.083 0.020
367 C05 C06 double 1.390 0.020
367 H05 C05 single 1.083 0.020
367 C06 C13 single 1.390 0.020
367 C11 C10 double 1.390 0.020
367 H10 C10 single 1.083 0.020
367 C14 C11 single 1.390 0.020
367 C17 C11 single 1.500 0.020
367 C13 C14 double 1.390 0.020
367 H13 C13 single 1.083 0.020
367 H14 C14 single 1.083 0.020
367 N18 C17 double 1.260 0.020
367 N19 C17 single 1.332 0.020
367 H18 N18 single 0.954 0.020
367 H191 N19 single 1.010 0.020
367 H192 N19 single 1.010 0.020
367 N20 C21 single 1.330 0.020
367 H20 N20 single 1.010 0.020
367 O22 C21 double 1.220 0.020
367 C21 C27 single 1.500 0.020
367 C27 C28 double 1.390 0.020
367 C27 C32 single 1.390 0.020
367 C28 C29 single 1.390 0.020
367 H28 C28 single 1.083 0.020
367 C29 C30 double 1.390 0.020
367 H29 C29 single 1.083 0.020
367 C30 C31 single 1.390 0.020
367 H30 C30 single 1.083 0.020
367 C32 C31 double 1.390 0.020
367 C31 S36 single 1.595 0.020
367 H32 C32 single 1.083 0.020
367 O38 S36 single 1.535 0.020
367 O42 S36 double 1.436 0.020
367 S36 O43 double 1.436 0.020
367 C44 O38 single 1.426 0.020
367 C45 C44 single 1.524 0.020
367 H441 C44 single 1.092 0.020
367 H442 C44 single 1.092 0.020
367 C46 C45 single 1.524 0.020
367 H451 C45 single 1.092 0.020
367 H452 C45 single 1.092 0.020
367 O47 C46 single 1.432 0.020
367 H461 C46 single 1.092 0.020
367 H462 C46 single 1.092 0.020
367 H47 O47 single 0.967 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
367 O43 S36 O42 109.500 3.000
367 O43 S36 O38 109.500 3.000
367 O43 S36 C31 109.500 3.000
367 O42 S36 O38 109.500 3.000
367 O42 S36 C31 109.500 3.000
367 O38 S36 C31 109.500 3.000
367 S36 O38 C44 120.000 3.000
367 O38 C44 H441 109.470 3.000
367 O38 C44 H442 109.470 3.000
367 O38 C44 C45 109.470 3.000
367 H441 C44 H442 107.900 3.000
367 H441 C44 C45 109.470 3.000
367 H442 C44 C45 109.470 3.000
367 C44 C45 H451 109.470 3.000
367 C44 C45 H452 109.470 3.000
367 C44 C45 C46 111.000 3.000
367 H451 C45 H452 107.900 3.000
367 H451 C45 C46 109.470 3.000
367 H452 C45 C46 109.470 3.000
367 C45 C46 H461 109.470 3.000
367 C45 C46 H462 109.470 3.000
367 C45 C46 O47 109.470 3.000
367 H461 C46 H462 107.900 3.000
367 H461 C46 O47 109.470 3.000
367 H462 C46 O47 109.470 3.000
367 C46 O47 H47 109.470 3.000
367 S36 C31 C30 120.000 3.000
367 S36 C31 C32 120.000 3.000
367 C30 C31 C32 120.000 3.000
367 C31 C30 H30 120.000 3.000
367 C31 C30 C29 120.000 3.000
367 H30 C30 C29 120.000 3.000
367 C30 C29 H29 120.000 3.000
367 C30 C29 C28 120.000 3.000
367 H29 C29 C28 120.000 3.000
367 C29 C28 H28 120.000 3.000
367 C29 C28 C27 120.000 3.000
367 H28 C28 C27 120.000 3.000
367 C31 C32 H32 120.000 3.000
367 C31 C32 C27 120.000 3.000
367 H32 C32 C27 120.000 3.000
367 C32 C27 C21 120.000 3.000
367 C32 C27 C28 120.000 3.000
367 C21 C27 C28 120.000 3.000
367 C27 C21 O22 120.500 3.000
367 C27 C21 N20 120.000 3.000
367 O22 C21 N20 123.000 3.000
367 C21 N20 H20 120.000 3.000
367 C21 N20 C02 120.000 3.000
367 H20 N20 C02 120.000 3.000
367 N20 C02 C01 120.000 3.000
367 N20 C02 C03 120.000 3.000
367 C01 C02 C03 120.000 3.000
367 C02 C01 C10 120.000 3.000
367 C02 C01 C06 120.000 3.000
367 C10 C01 C06 120.000 3.000
367 C01 C10 H10 120.000 3.000
367 C01 C10 C11 120.000 3.000
367 H10 C10 C11 120.000 3.000
367 C10 C11 C17 120.000 3.000
367 C10 C11 C14 120.000 3.000
367 C17 C11 C14 120.000 3.000
367 C11 C17 N19 120.000 3.000
367 C11 C17 N18 120.000 3.000
367 N19 C17 N18 120.000 3.000
367 C17 N19 H192 120.000 3.000
367 C17 N19 H191 120.000 3.000
367 H192 N19 H191 120.000 3.000
367 C17 N18 H18 120.000 3.000
367 C11 C14 H14 120.000 3.000
367 C11 C14 C13 120.000 3.000
367 H14 C14 C13 120.000 3.000
367 C14 C13 H13 120.000 3.000
367 C14 C13 C06 120.000 3.000
367 H13 C13 C06 120.000 3.000
367 C13 C06 C05 120.000 3.000
367 C13 C06 C01 120.000 3.000
367 C05 C06 C01 120.000 3.000
367 C06 C05 H05 120.000 3.000
367 C06 C05 C04 120.000 3.000
367 H05 C05 C04 120.000 3.000
367 C05 C04 H04 120.000 3.000
367 C05 C04 C03 120.000 3.000
367 H04 C04 C03 120.000 3.000
367 C04 C03 H03 120.000 3.000
367 C04 C03 C02 120.000 3.000
367 H03 C03 C02 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
367 var_1 O43 S36 O38 C44 -65.635 20.000 1
367 var_2 S36 O38 C44 C45 -179.995 20.000 1
367 var_3 O38 C44 C45 C46 179.149 20.000 3
367 var_4 C44 C45 C46 O47 -179.384 20.000 3
367 var_5 C45 C46 O47 H47 -111.201 20.000 1
367 var_6 O43 S36 C31 C32 155.848 20.000 1
367 CONST_1 S36 C31 C30 C29 180.000 0.000 0
367 CONST_2 C31 C30 C29 C28 0.000 0.000 0
367 CONST_3 C30 C29 C28 C27 0.000 0.000 0
367 CONST_4 S36 C31 C32 C27 180.000 0.000 0
367 CONST_5 C31 C32 C27 C21 180.000 0.000 0
367 CONST_6 C32 C27 C28 C29 0.000 0.000 0
367 var_7 C32 C27 C21 N20 26.985 20.000 1
367 CONST_7 C27 C21 N20 C02 180.000 0.000 0
367 var_8 C21 N20 C02 C01 150.009 20.000 1
367 CONST_8 N20 C02 C03 C04 180.000 0.000 0
367 CONST_9 N20 C02 C01 C10 0.000 0.000 0
367 CONST_10 C02 C01 C06 C13 180.000 0.000 0
367 CONST_11 C02 C01 C10 C11 180.000 0.000 0
367 CONST_12 C01 C10 C11 C14 0.000 0.000 0
367 var_9 C10 C11 C17 N18 -0.020 20.000 1
367 CONST_13 C11 C17 N19 H191 180.000 0.000 0
367 CONST_14 C11 C17 N18 H18 180.000 0.000 0
367 CONST_15 C10 C11 C14 C13 0.000 0.000 0
367 CONST_16 C11 C14 C13 C06 0.000 0.000 0
367 CONST_17 C14 C13 C06 C05 180.000 0.000 0
367 CONST_18 C13 C06 C05 C04 180.000 0.000 0
367 CONST_19 C06 C05 C04 C03 0.000 0.000 0
367 CONST_20 C05 C04 C03 C02 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
367 chir_01 S36 C31 O38 O42 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
367 plan-1 C01 0.020
367 plan-1 C02 0.020
367 plan-1 C06 0.020
367 plan-1 C10 0.020
367 plan-1 C11 0.020
367 plan-1 C13 0.020
367 plan-1 C14 0.020
367 plan-1 C03 0.020
367 plan-1 N20 0.020
367 plan-1 C04 0.020
367 plan-1 C05 0.020
367 plan-1 H03 0.020
367 plan-1 H04 0.020
367 plan-1 H05 0.020
367 plan-1 H10 0.020
367 plan-1 C17 0.020
367 plan-1 H13 0.020
367 plan-1 H14 0.020
367 plan-1 H20 0.020
367 plan-2 C17 0.020
367 plan-2 C11 0.020
367 plan-2 N18 0.020
367 plan-2 N19 0.020
367 plan-2 H18 0.020
367 plan-2 H192 0.020
367 plan-2 H191 0.020
367 plan-3 N19 0.020
367 plan-3 C17 0.020
367 plan-3 H191 0.020
367 plan-3 H192 0.020
367 plan-4 N20 0.020
367 plan-4 C02 0.020
367 plan-4 C21 0.020
367 plan-4 H20 0.020
367 plan-5 C21 0.020
367 plan-5 N20 0.020
367 plan-5 O22 0.020
367 plan-5 C27 0.020
367 plan-5 H20 0.020
367 plan-6 C27 0.020
367 plan-6 C21 0.020
367 plan-6 C28 0.020
367 plan-6 C32 0.020
367 plan-6 C29 0.020
367 plan-6 C30 0.020
367 plan-6 C31 0.020
367 plan-6 H28 0.020
367 plan-6 H29 0.020
367 plan-6 H30 0.020
367 plan-6 S36 0.020
367 plan-6 H32 0.020
# ------------------------------------------------------
|
