A1L59

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.53Å	1.54Å
C2	C3	sing	1.53Å	1.55Å
C2	S1	sing	1.81Å	1.83Å
S1	C4	sing	1.81Å	1.79Å
C4	C5	sing	1.51Å	1.50Å
C5	N1	doub	1.31Å	1.34Å	Aromatic
N1	N2	sing	1.29Å	1.38Å	Aromatic
N2	C6	doub	1.32Å	1.31Å	Aromatic
C6	N3	sing	1.37Å	1.39Å	Aromatic
N3	C7	sing	1.36Å	1.40Å	Aromatic
C7	C8	sing	1.51Å	1.50Å
C8	F1	sing	1.40Å	1.33Å
C8	F2	sing	1.40Å	1.33Å
C8	F3	sing	1.40Å	1.32Å
C7	C9	doub	1.35Å	1.36Å	Aromatic
C9	C10	sing	1.40Å	1.38Å	Aromatic
C10	C11	doub	1.39Å	1.37Å	Aromatic
C11	C12	sing	1.47Å	1.48Å
C12	N4	sing	1.35Å	1.34Å
N4	C13	sing	1.39Å	1.35Å
C13	N5	doub	1.31Å	1.31Å	Aromatic
N5	N6	sing	1.29Å	1.40Å	Aromatic
N6	C14	doub	1.30Å	1.28Å	Aromatic
C14	C15	sing	1.51Å	1.47Å
C14	O1	sing	1.35Å	1.36Å	Aromatic
C12	O2	doub	1.22Å	1.23Å
S1	O3	doub	1.42Å	1.44Å
S1	O4	doub	1.42Å	1.44Å
C5	N3	sing	1.36Å	1.38Å	Aromatic
C6	C11	sing	1.46Å	1.40Å	Aromatic
C13	O1	sing	1.35Å	1.33Å	Aromatic
C1	H3	sing	1.09Å	1.10Å
C1	H1	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C2	H4	sing	1.09Å	1.10Å
C3	H6	sing	1.09Å	1.10Å
C3	H7	sing	1.09Å	1.10Å
C3	H5	sing	1.09Å	1.10Å
C4	H8	sing	1.09Å	1.10Å
C4	H9	sing	1.09Å	1.10Å
C9	H10	sing	1.08Å	1.08Å
C10	H11	sing	1.08Å	1.08Å
N4	H12	sing	0.97Å	1.00Å
C15	H13	sing	1.09Å	1.10Å
C15	H14	sing	1.09Å	1.10Å
C15	H15	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C2	C3	113.1°	109.5°
C1	C2	S1	112.4°	109.5°
C2	C1	H3	109.5°	109.4°
C2	C1	H1	109.5°	109.5°
C2	C1	H2	109.5°	109.5°
C1	C2	H4	107.6°	109.4°
C3	C2	S1	110.9°	109.5°
C3	C2	H4	107.5°	109.5°
C2	C3	H6	109.5°	109.5°
C2	C3	H7	109.5°	109.4°
C2	C3	H5	109.5°	109.5°
C2	S1	C4	104.6°	101.9°
C2	S1	O3	112.2°	108.6°
C2	S1	O4	105.8°	108.6°
S1	C2	H4	104.7°	109.5°
S1	C4	C5	113.7°	109.5°
C4	S1	O3	109.8°	108.6°
C4	S1	O4	105.2°	108.6°
S1	C4	H8	108.4°	109.5°
S1	C4	H9	108.4°	109.5°
C4	C5	N1	121.4°	126.3°
C4	C5	N3	130.0°	126.2°
C5	C4	H8	108.4°	109.5°
C5	C4	H9	108.4°	109.4°
C5	N1	N2	109.1°	110.3°
N1	C5	N3	108.6°	107.5°
N1	N2	C6	106.6°	109.5°
N2	C6	N3	111.1°	107.0°
N2	C6	C11	128.6°	133.8°
C6	N3	C7	120.7°	120.5°
C6	N3	C5	104.6°	105.7°
N3	C6	C11	120.3°	119.1°
N3	C7	C8	119.9°	119.2°
N3	C7	C9	117.8°	121.6°
C7	N3	C5	134.6°	133.8°
C7	C8	F1	113.4°	109.5°
C7	C8	F2	111.0°	109.5°
C7	C8	F3	112.6°	109.5°
C8	C7	C9	122.2°	119.2°
F1	C8	F2	108.0°	109.5°
F1	C8	F3	106.1°	109.5°
F2	C8	F3	105.3°	109.4°
C7	C9	C10	122.2°	121.2°
C7	C9	H10	118.9°	119.4°
C9	C10	C11	120.7°	119.3°
C10	C9	H10	118.9°	119.4°
C9	C10	H11	119.6°	120.3°
C10	C11	C12	123.5°	120.9°
C10	C11	C6	118.3°	118.2°
C11	C10	H11	119.7°	120.4°
C11	C12	N4	117.3°	120.0°
C11	C12	O2	120.6°	120.0°
C12	C11	C6	118.0°	120.9°
C12	N4	C13	120.5°	120.0°
N4	C12	O2	121.9°	120.0°
C12	N4	H12	119.8°	120.0°
N4	C13	N5	127.1°	126.4°
N4	C13	O1	120.9°	126.3°
C13	N4	H12	119.7°	120.0°
C13	N5	N6	105.7°	109.3°
N5	C13	O1	112.0°	107.3°
N5	N6	C14	106.7°	109.5°
N6	C14	C15	130.5°	126.2°
N6	C14	O1	111.5°	107.5°
C15	C14	O1	118.0°	126.3°
C14	C15	H13	109.5°	109.5°
C14	C15	H14	109.5°	109.5°
C14	C15	H15	109.4°	109.5°
C14	O1	C13	104.1°	106.4°
O3	S1	O4	118.2°	119.2°
H3	C1	H1	109.4°	109.5°
H3	C1	H2	109.5°	109.5°
H1	C1	H2	109.5°	109.5°
H6	C3	H7	109.5°	109.5°
H6	C3	H5	109.5°	109.4°
H7	C3	H5	109.4°	109.5°
H8	C4	H9	109.5°	109.4°
H13	C15	H14	109.4°	109.4°
H13	C15	H15	109.5°	109.5°
H14	C15	H15	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C2	C3	S1	127.4°	120.0°
C1	C2	C3	H4	118.7°	119.9°
C1	C2	S1	H4	116.5°	119.9°
C1	C2	S1	C4	134.3°	175.0°
C1	C2	S1	O3	15.3°	60.6°
C1	C2	S1	O4	114.9°	70.5°
C2	C1	H3	H1	120.0°	120.0°
C2	C1	H3	H2	120.0°	120.0°
C2	C1	H1	H2	120.0°	120.0°
C1	C2	C3	H6	180.0°	60.0°
C1	C2	C3	H7	60.0°	60.0°
C1	C2	C3	H5	60.0°	180.0°
C3	C2	S1	H4	115.7°	120.0°
C3	C2	S1	C4	97.9°	55.0°
C3	C2	S1	O3	143.1°	59.5°
C3	C2	S1	O4	12.9°	169.5°
C3	C2	C1	H3	180.0°	60.0°
C3	C2	C1	H1	60.0°	180.0°
C3	C2	C1	H2	60.0°	60.0°
C2	C3	H6	H7	120.0°	120.0°
C2	C3	H6	H5	120.0°	120.0°
C2	C3	H7	H5	120.0°	120.0°
C2	S1	C4	O3	120.6°	114.4°
C2	S1	C4	O4	111.2°	114.5°
C2	S1	C4	C5	164.5°	173.6°
C2	S1	O3	O4	123.5°	125.0°
S1	C2	C1	H3	53.4°	179.9°
S1	C2	C1	H1	66.5°	59.9°
S1	C2	C1	H2	173.4°	60.1°
S1	C2	C3	H6	52.6°	180.0°
S1	C2	C3	H7	172.6°	60.0°
S1	C2	C3	H5	67.4°	60.0°
C2	S1	C4	H8	74.8°	53.6°
C2	S1	C4	H9	43.9°	66.4°
S1	C4	C5	H8	120.6°	120.0°
S1	C4	C5	H9	120.7°	120.0°
S1	C4	C5	N1	26.0°	77.5°
C4	S1	O3	O4	120.6°	125.0°
S1	C4	C5	N3	155.7°	102.1°
C4	S1	C2	H4	17.8°	65.1°
S1	C4	H8	H9	118.1°	120.0°
C4	C5	N1	N3	178.6°	179.7°
C4	C5	N1	N2	179.9°	180.0°
C4	C5	N3	C6	179.3°	179.9°
C4	C5	N3	C7	1.0°	0.1°
C5	C4	S1	O3	74.9°	71.9°
C5	C4	S1	O4	53.3°	59.1°
C5	C4	H8	H9	118.1°	120.0°
C5	N1	N2	C6	1.2°	0.0°
N1	C5	N3	C6	0.9°	0.4°
N1	C5	N3	C7	179.4°	179.7°
N1	C5	C4	H8	94.6°	162.5°
N1	C5	C4	H9	146.7°	42.5°
N1	N2	C6	N3	0.6°	0.3°
N2	N1	C5	N3	1.3°	0.3°
N1	N2	C6	C11	179.5°	180.0°
N2	C6	N3	C11	179.8°	179.8°
N2	C6	N3	C7	179.9°	179.7°
N2	C6	C11	C10	178.9°	179.3°
N2	C6	C11	C12	4.6°	0.1°
N2	C6	N3	C5	0.1°	0.4°
C6	N3	C7	C5	179.6°	179.8°
C6	N3	C7	C8	178.5°	179.8°
C6	N3	C7	C9	1.1°	0.1°
N3	C6	C11	C10	1.3°	0.4°
N3	C6	C11	C12	175.6°	179.7°
N3	C7	C8	C9	177.3°	179.9°
N3	C7	C8	F1	79.5°	174.1°
N3	C7	C8	F2	42.2°	54.1°
N3	C7	C8	F3	160.0°	65.8°
N3	C7	C9	C10	1.1°	0.0°
C7	N3	C6	C11	0.0°	0.0°
N3	C7	C9	H10	178.9°	180.0°
C7	C8	F1	F2	123.4°	120.0°
C7	C8	F1	F3	124.1°	120.0°
C7	C8	F2	F3	122.1°	120.0°
C8	C7	C9	C10	178.4°	180.0°
C8	C7	N3	C5	1.8°	0.0°
C8	C7	C9	H10	1.6°	0.1°
F1	C8	F2	F3	113.0°	120.0°
F1	C8	C7	C9	103.2°	5.9°
F2	C8	C7	C9	135.1°	125.9°
F3	C8	C7	C9	17.3°	114.1°
C7	C9	C10	H10	180.0°	179.9°
C7	C9	C10	C11	0.2°	0.4°
C9	C7	N3	C5	179.2°	179.9°
C7	C9	C10	H11	179.8°	179.9°
C9	C10	C11	H11	180.0°	179.7°
C9	C10	C11	C12	175.4°	179.9°
C9	C10	C11	C6	1.3°	0.5°
C10	C11	C12	C6	174.1°	179.4°
C10	C11	C12	N4	52.5°	179.3°
C10	C11	C12	O2	123.5°	0.6°
C11	C10	C9	H10	179.8°	179.7°
C11	C12	N4	O2	175.9°	180.0°
C11	C12	N4	C13	173.3°	180.0°
C12	C11	C10	H11	4.6°	0.4°
C11	C12	N4	H12	6.7°	0.0°
C12	N4	C13	H12	180.0°	179.9°
C12	N4	C13	N5	19.7°	0.1°
N4	C12	C11	C6	133.4°	0.1°
C12	N4	C13	O1	161.1°	179.7°
N4	C13	N5	O1	179.2°	179.8°
N4	C13	N5	N6	178.9°	180.0°
N4	C13	O1	C14	178.9°	179.8°
C13	N4	C12	O2	2.6°	0.1°
C13	N5	N6	C14	0.2°	0.1°
N5	C13	O1	C14	0.3°	0.3°
N5	C13	N4	H12	160.3°	180.0°
N5	N6	C14	C15	179.7°	180.0°
N5	N6	C14	O1	0.0°	0.3°
N6	N5	C13	O1	0.3°	0.2°
N6	C14	C15	O1	179.7°	179.7°
N6	C14	O1	C13	0.2°	0.4°
N6	C14	C15	H13	0.0°	90.0°
N6	C14	C15	H14	120.0°	150.1°
N6	C14	C15	H15	120.0°	30.1°
C15	C14	O1	C13	180.0°	179.9°
C14	C15	H13	H14	120.0°	120.0°
C14	C15	H13	H15	120.0°	120.1°
C14	C15	H14	H15	120.0°	120.0°
O1	C14	C15	H13	179.7°	89.7°
O1	C14	C15	H14	60.3°	30.2°
O1	C14	C15	H15	59.7°	150.3°
O2	C12	C11	C6	50.6°	180.0°
O2	C12	N4	H12	177.4°	180.0°
O3	S1	C2	H4	101.2°	179.5°
O3	S1	C4	H8	45.7°	168.1°
O3	S1	C4	H9	164.5°	48.1°
O4	S1	C2	H4	128.6°	49.5°
O4	S1	C4	H8	173.9°	60.9°
O4	S1	C4	H9	67.3°	179.1°
C5	N3	C6	C11	179.7°	179.8°
N3	C5	C4	H8	83.7°	17.9°
N3	C5	C4	H9	35.0°	137.9°
C6	C11	C10	H11	178.7°	179.8°
O1	C13	N4	H12	18.9°	0.2°
H3	C1	H1	H2	120.0°	120.0°
H3	C1	C2	H4	61.4°	60.0°
H1	C1	C2	H4	178.7°	60.0°
H2	C1	C2	H4	58.6°	180.0°
H4	C2	C3	H6	61.3°	59.9°
H4	C2	C3	H7	58.7°	179.9°
H4	C2	C3	H5	178.6°	60.0°
H6	C3	H7	H5	120.0°	120.0°
H10	C9	C10	H11	0.2°	0.0°
H13	C15	H14	H15	120.0°	120.0°

Release date:	2025-06-25
Definition date:	2024-11-22
Last modified:	2025-06-20
Release status:	REL
Processing site:	PDBJ
Derived from:	9KOY