A1E6E

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N3	C9	doub	1.30Å	1.32Å
C9	N2	sing	1.38Å	1.32Å
C9	N1	sing	1.38Å	1.38Å
O1	C8	doub	1.22Å	1.23Å
N1	C8	sing	1.35Å	1.38Å
O3	S1	doub	1.42Å	1.43Å
C8	C6	sing	1.48Å	1.50Å
C1	C6	doub	1.40Å	1.39Å	Aromatic
C1	C2	sing	1.38Å	1.39Å	Aromatic
C6	C5	sing	1.40Å	1.40Å	Aromatic
S1	O2	doub	1.42Å	1.43Å
S1	C2	sing	1.76Å	1.77Å
S1	C10	sing	1.81Å	1.75Å
C2	C3	doub	1.38Å	1.41Å	Aromatic
C5	C7	sing	1.51Å	1.51Å
C5	C4	doub	1.38Å	1.39Å	Aromatic
C3	C4	sing	1.38Å	1.39Å	Aromatic
C3	S2	sing	1.76Å	1.77Å
O4	S2	doub	1.42Å	1.43Å
S2	O5	doub	1.42Å	1.43Å
S2	C11	sing	1.81Å	1.75Å
N1	H1	sing	0.97Å	1.00Å
N3	H2	sing	0.97Å	1.00Å
C4	H3	sing	1.08Å	1.08Å
C7	H4	sing	1.09Å	1.10Å
C7	H5	sing	1.09Å	1.10Å
C7	H6	sing	1.09Å	1.10Å
C10	H7	sing	1.09Å	1.10Å
C10	H8	sing	1.09Å	1.10Å
C10	H9	sing	1.09Å	1.10Å
C1	H10	sing	1.08Å	1.08Å
C11	H11	sing	1.09Å	1.10Å
C11	H12	sing	1.09Å	1.10Å
C11	H13	sing	1.09Å	1.10Å
N2	H14	sing	0.97Å	1.00Å
N2	H15	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N3	C9	N2	119.9°	120.0°
N3	C9	N1	121.2°	120.0°
C9	N3	H2	112.0°	120.0°
N2	C9	N1	118.9°	120.0°
C9	N2	H14	120.0°	120.0°
C9	N2	H15	120.0°	119.9°
C9	N1	C8	127.2°	120.0°
C9	N1	H1	116.4°	120.0°
O1	C8	N1	122.1°	120.0°
O1	C8	C6	120.7°	120.0°
N1	C8	C6	117.1°	120.0°
C8	N1	H1	116.4°	120.0°
O3	S1	O2	117.6°	121.0°
O3	S1	C2	107.7°	104.2°
O3	S1	C10	107.7°	110.5°
C8	C6	C1	118.1°	120.1°
C8	C6	C5	122.3°	120.2°
C6	C1	C2	121.2°	119.9°
C1	C6	C5	119.6°	119.7°
C6	C1	H10	119.4°	120.1°
C1	C2	S1	118.6°	119.9°
C1	C2	C3	119.3°	120.1°
C2	C1	H10	119.4°	120.0°
C6	C5	C7	122.5°	120.1°
C6	C5	C4	119.2°	119.9°
O2	S1	C2	109.0°	104.3°
O2	S1	C10	108.8°	110.6°
C2	S1	C10	105.5°	104.4°
S1	C2	C3	122.1°	119.9°
S1	C10	H7	109.5°	109.5°
S1	C10	H8	109.5°	109.4°
S1	C10	H9	109.5°	109.5°
C2	C3	C4	119.1°	120.3°
C2	C3	S2	121.1°	119.9°
C7	C5	C4	118.2°	120.1°
C5	C7	H4	109.5°	109.5°
C5	C7	H5	109.5°	109.5°
C5	C7	H6	109.5°	109.5°
C5	C4	C3	121.5°	120.2°
C5	C4	H3	119.2°	119.9°
C4	C3	S2	119.7°	119.9°
C3	C4	H3	119.2°	119.9°
C3	S2	O4	108.8°	104.3°
C3	S2	O5	108.0°	104.2°
C3	S2	C11	105.6°	104.5°
O4	S2	O5	118.1°	121.0°
O4	S2	C11	107.8°	110.6°
O5	S2	C11	107.9°	110.6°
S2	C11	H11	109.5°	109.5°
S2	C11	H12	109.5°	109.5°
S2	C11	H13	109.4°	109.4°
H4	C7	H5	109.4°	109.4°
H4	C7	H6	109.5°	109.5°
H5	C7	H6	109.4°	109.5°
H7	C10	H8	109.4°	109.5°
H7	C10	H9	109.5°	109.5°
H8	C10	H9	109.5°	109.5°
H11	C11	H12	109.5°	109.5°
H11	C11	H13	109.5°	109.5°
H12	C11	H13	109.5°	109.5°
H14	N2	H15	120.0°	120.1°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N3	C9	N2	N1	178.2°	180.0°
N3	C9	N1	C8	14.3°	174.1°
N3	C9	N1	H1	165.7°	6.1°
N3	C9	N2	H14	178.2°	24.5°
N3	C9	N2	H15	1.7°	155.5°
N2	C9	N1	C8	167.4°	5.9°
N2	C9	N1	H1	12.6°	173.9°
N2	C9	N3	H2	178.2°	179.9°
C9	N2	H14	H15	180.0°	180.0°
C9	N1	C8	O1	6.0°	5.9°
C9	N1	C8	H1	180.0°	179.8°
C9	N1	C8	C6	169.5°	174.1°
N1	C9	N3	H2	0.0°	0.0°
N1	C9	N2	H14	0.0°	155.6°
N1	C9	N2	H15	180.0°	24.4°
O1	C8	N1	C6	175.5°	180.0°
O1	C8	C6	C1	45.2°	179.1°
O1	C8	C6	C5	135.9°	1.0°
O1	C8	N1	H1	174.0°	173.9°
N1	C8	C6	C1	130.4°	0.9°
N1	C8	C6	C5	48.6°	179.1°
O3	S1	C2	C1	12.4°	132.6°
O3	S1	O2	C2	122.8°	116.7°
O3	S1	O2	C10	122.7°	131.5°
O3	S1	C2	C10	114.7°	116.0°
O3	S1	C2	C3	167.6°	47.7°
O3	S1	C10	H7	180.0°	38.1°
O3	S1	C10	H8	60.0°	158.0°
O3	S1	C10	H9	60.0°	81.9°
C8	C6	C1	C5	179.0°	180.0°
C8	C6	C1	C2	179.8°	180.0°
C8	C6	C5	C7	1.3°	0.1°
C8	C6	C5	C4	179.9°	180.0°
C6	C8	N1	H1	10.5°	6.1°
C8	C6	C1	H10	0.1°	0.1°
C6	C1	C2	H10	180.0°	180.0°
C6	C1	C2	S1	179.6°	180.0°
C6	C1	C2	C3	0.4°	0.3°
C1	C6	C5	C7	179.7°	180.0°
C1	C6	C5	C4	1.2°	0.0°
C2	C1	C6	C5	0.8°	0.0°
C1	C2	S1	O2	116.2°	4.8°
C1	C2	S1	C3	180.0°	179.7°
C1	C2	S1	C10	127.1°	111.3°
C1	C2	C3	C4	0.3°	0.6°
C1	C2	C3	S2	179.9°	180.0°
C6	C5	C7	C4	178.6°	180.0°
C6	C5	C4	C3	1.1°	0.3°
C6	C5	C4	H3	178.9°	180.0°
C6	C5	C7	H4	90.8°	80.4°
C6	C5	C7	H5	149.2°	39.5°
C6	C5	C7	H6	29.3°	159.6°
C5	C6	C1	H10	179.1°	180.0°
O2	S1	C2	C10	116.7°	116.1°
O2	S1	C2	C3	63.8°	175.5°
O2	S1	C10	H7	51.5°	98.7°
O2	S1	C10	H8	68.5°	21.2°
O2	S1	C10	H9	171.5°	141.3°
S1	C2	C3	C4	179.8°	179.7°
S1	C2	C3	S2	0.2°	0.3°
C2	S1	C10	H7	65.3°	149.6°
C2	S1	C10	H8	174.8°	90.4°
C2	S1	C10	H9	54.8°	29.6°
S1	C2	C1	H10	0.4°	0.0°
C10	S1	C2	C3	52.9°	68.3°
S1	C10	H7	H8	120.0°	120.0°
S1	C10	H7	H9	120.0°	120.0°
S1	C10	H8	H9	120.0°	120.0°
C2	C3	C4	C5	0.6°	0.6°
C2	C3	C4	S2	179.6°	179.4°
C2	C3	S2	O4	39.4°	142.2°
C2	C3	S2	O5	89.9°	14.4°
C2	C3	S2	C11	154.8°	101.7°
C2	C3	C4	H3	179.4°	179.7°
C3	C2	C1	H10	179.6°	179.7°
C7	C5	C4	C3	179.7°	179.8°
C7	C5	C4	H3	0.3°	0.0°
C5	C7	H4	H5	120.0°	120.0°
C5	C7	H4	H6	120.0°	120.0°
C5	C7	H5	H6	120.0°	120.1°
C5	C4	C3	H3	180.0°	179.8°
C5	C4	C3	S2	179.8°	180.0°
C4	C5	C7	H4	90.6°	99.6°
C4	C5	C7	H5	29.4°	140.4°
C4	C5	C7	H6	149.3°	20.4°
C4	C3	S2	O4	141.0°	38.4°
C4	C3	S2	O5	89.7°	166.2°
C4	C3	S2	C11	25.6°	77.7°
C3	S2	O4	O5	123.4°	116.7°
C3	S2	O4	C11	114.0°	111.8°
C3	S2	O5	C11	113.7°	111.7°
S2	C3	C4	H3	0.2°	0.3°
C3	S2	C11	H11	180.0°	64.8°
C3	S2	C11	H12	60.0°	175.2°
C3	S2	C11	H13	60.0°	55.1°
O4	S2	O5	C11	122.5°	131.5°
O4	S2	C11	H11	63.9°	176.5°
O4	S2	C11	H12	176.1°	63.5°
O4	S2	C11	H13	56.1°	56.5°
O5	S2	C11	H11	64.7°	46.7°
O5	S2	C11	H12	55.3°	73.3°
O5	S2	C11	H13	175.3°	166.7°
S2	C11	H11	H12	120.0°	120.0°
S2	C11	H11	H13	120.0°	119.9°
S2	C11	H12	H13	120.0°	120.0°
H4	C7	H5	H6	120.0°	119.9°
H7	C10	H8	H9	120.0°	120.0°
H11	C11	H12	H13	120.0°	120.0°

Release date:	2026-04-08
Definition date:	2026-03-03
Last modified:	2026-04-03
Release status:	REL
Processing site:	PDBC
Derived from:	23XO