A1E6D

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N3	C14	doub	1.30Å	1.31Å
N4	C14	sing	1.37Å	1.32Å
C14	N2	sing	1.38Å	1.38Å
N2	C13	sing	1.35Å	1.38Å
C13	O3	doub	1.22Å	1.23Å
C13	C1	sing	1.48Å	1.50Å
C12	S1	sing	1.81Å	1.75Å
C2	C1	doub	1.40Å	1.40Å	Aromatic
C2	C3	sing	1.38Å	1.39Å	Aromatic
C1	C6	sing	1.40Å	1.40Å	Aromatic
O1	S1	doub	1.42Å	1.43Å
S1	C3	sing	1.76Å	1.77Å
S1	O2	doub	1.42Å	1.43Å
C3	C4	doub	1.39Å	1.39Å	Aromatic
C6	C7	sing	1.51Å	1.51Å
C6	C5	doub	1.38Å	1.39Å	Aromatic
C4	C5	sing	1.39Å	1.38Å	Aromatic
C4	N1	sing	1.40Å	1.43Å
N1	C8	sing	1.37Å	1.39Å	Aromatic
N1	C11	sing	1.37Å	1.39Å	Aromatic
C8	C9	doub	1.35Å	1.36Å	Aromatic
C11	C10	doub	1.35Å	1.36Å	Aromatic
C9	C10	sing	1.41Å	1.41Å	Aromatic
N3	H1	sing	0.97Å	1.00Å
C5	H2	sing	1.08Å	1.08Å
C7	H3	sing	1.09Å	1.10Å
C7	H4	sing	1.09Å	1.10Å
C7	H5	sing	1.09Å	1.10Å
C8	H6	sing	1.08Å	1.08Å
C10	H7	sing	1.08Å	1.08Å
C11	H8	sing	1.08Å	1.08Å
C12	H9	sing	1.09Å	1.10Å
C12	H10	sing	1.09Å	1.10Å
C12	H11	sing	1.09Å	1.10Å
C2	H12	sing	1.08Å	1.08Å
C9	H13	sing	1.08Å	1.08Å
N2	H14	sing	0.97Å	1.00Å
N4	H15	sing	0.97Å	1.00Å
N4	H16	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N3	C14	N4	119.7°	120.0°
N3	C14	N2	118.5°	120.0°
C14	N3	H1	112.0°	120.0°
N4	C14	N2	121.8°	120.0°
C14	N4	H15	120.0°	120.0°
C14	N4	H16	120.0°	120.0°
C14	N2	C13	127.4°	120.0°
C14	N2	H14	116.3°	120.0°
N2	C13	O3	121.7°	120.1°
N2	C13	C1	117.1°	120.0°
C13	N2	H14	116.3°	120.0°
O3	C13	C1	121.1°	119.9°
C13	C1	C2	121.3°	120.1°
C13	C1	C6	119.9°	120.1°
C12	S1	O1	108.1°	110.6°
C12	S1	C3	105.5°	104.5°
C12	S1	O2	108.0°	110.6°
S1	C12	H9	109.5°	109.5°
S1	C12	H10	109.5°	109.5°
S1	C12	H11	109.5°	109.4°
C1	C2	C3	121.4°	119.9°
C2	C1	C6	118.8°	119.9°
C1	C2	H12	119.3°	120.1°
C2	C3	S1	119.5°	120.0°
C2	C3	C4	119.2°	120.1°
C3	C2	H12	119.3°	120.0°
C1	C6	C7	122.0°	120.1°
C1	C6	C5	119.7°	119.9°
O1	S1	C3	108.5°	104.2°
O1	S1	O2	118.1°	121.0°
C3	S1	O2	108.0°	104.3°
S1	C3	C4	121.4°	119.9°
C3	C4	C5	119.9°	120.2°
C3	C4	N1	120.6°	119.9°
C7	C6	C5	118.3°	120.0°
C6	C7	H3	109.5°	109.4°
C6	C7	H4	109.5°	109.4°
C6	C7	H5	109.5°	109.4°
C6	C5	C4	121.0°	120.1°
C6	C5	H2	119.5°	120.0°
C5	C4	N1	119.5°	119.9°
C4	C5	H2	119.5°	119.9°
C4	N1	C8	126.1°	125.7°
C4	N1	C11	125.6°	125.6°
C8	N1	C11	108.3°	108.6°
N1	C8	C9	107.8°	108.2°
N1	C8	H6	126.1°	125.9°
N1	C11	C10	107.7°	108.2°
N1	C11	H8	126.2°	125.9°
C8	C9	C10	108.0°	107.4°
C9	C8	H6	126.1°	125.9°
C8	C9	H13	126.0°	126.3°
C11	C10	C9	108.2°	107.5°
C11	C10	H7	125.9°	126.3°
C10	C11	H8	126.1°	125.9°
C9	C10	H7	125.9°	126.2°
C10	C9	H13	126.0°	126.3°
H3	C7	H4	109.5°	109.5°
H3	C7	H5	109.4°	109.5°
H4	C7	H5	109.5°	109.6°
H9	C12	H10	109.5°	109.4°
H9	C12	H11	109.5°	109.5°
H10	C12	H11	109.4°	109.5°
H15	N4	H16	120.0°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N3	C14	N4	N2	178.9°	180.0°
N3	C14	N2	C13	178.6°	174.6°
N3	C14	N2	H14	1.4°	5.5°
N3	C14	N4	H15	178.8°	30.9°
N3	C14	N4	H16	1.1°	149.2°
N4	C14	N2	C13	2.5°	5.4°
N4	C14	N3	H1	178.9°	175.0°
N4	C14	N2	H14	177.5°	174.5°
C14	N4	H15	H16	180.0°	179.9°
C14	N2	C13	H14	180.0°	179.9°
C14	N2	C13	O3	18.3°	5.1°
C14	N2	C13	C1	159.6°	174.9°
N2	C14	N3	H1	0.0°	5.0°
N2	C14	N4	H15	0.0°	149.1°
N2	C14	N4	H16	180.0°	30.8°
N2	C13	O3	C1	177.8°	180.0°
N2	C13	C1	C2	4.5°	1.3°
N2	C13	C1	C6	175.8°	178.8°
O3	C13	C1	C2	173.4°	178.7°
O3	C13	C1	C6	6.2°	1.2°
O3	C13	N2	H14	161.7°	174.9°
C13	C1	C2	C6	179.7°	179.9°
C13	C1	C2	C3	179.7°	179.7°
C13	C1	C6	C7	0.1°	0.1°
C13	C1	C6	C5	179.8°	179.9°
C13	C1	C2	H12	0.3°	0.1°
C1	C13	N2	H14	20.4°	5.0°
C12	S1	C3	C2	12.1°	117.5°
C12	S1	O1	C3	113.9°	111.7°
C12	S1	O1	O2	122.9°	131.6°
C12	S1	C3	O2	115.3°	116.1°
C12	S1	C3	C4	166.9°	62.9°
S1	C12	H9	H10	120.0°	120.0°
S1	C12	H9	H11	120.0°	120.0°
S1	C12	H10	H11	120.0°	120.0°
C1	C2	C3	H12	180.0°	179.9°
C1	C2	C3	S1	179.7°	180.0°
C1	C2	C3	C4	0.7°	0.4°
C2	C1	C6	C7	179.8°	180.0°
C2	C1	C6	C5	0.1°	0.0°
C3	C2	C1	C6	0.0°	0.2°
C2	C3	S1	O1	103.5°	1.4°
C2	C3	S1	C4	179.0°	179.6°
C2	C3	S1	O2	127.4°	126.4°
C2	C3	C4	C5	1.3°	0.5°
C2	C3	C4	N1	179.3°	179.8°
C1	C6	C7	C5	180.0°	180.0°
C1	C6	C5	C4	0.5°	0.0°
C1	C6	C5	H2	179.6°	179.9°
C1	C6	C7	H3	90.0°	82.5°
C1	C6	C7	H4	150.0°	37.5°
C1	C6	C7	H5	30.0°	157.6°
C6	C1	C2	H12	180.0°	180.0°
O1	S1	C3	O2	129.1°	127.8°
O1	S1	C3	C4	77.5°	179.0°
O1	S1	C12	H9	180.0°	51.6°
O1	S1	C12	H10	60.0°	171.6°
O1	S1	C12	H11	60.0°	68.4°
S1	C3	C4	C5	179.7°	179.9°
S1	C3	C4	N1	1.7°	0.2°
C3	S1	C12	H9	64.1°	60.0°
C3	S1	C12	H10	175.8°	60.0°
C3	S1	C12	H11	55.9°	180.0°
S1	C3	C2	H12	0.3°	0.1°
O2	S1	C3	C4	51.6°	53.2°
O2	S1	C12	H9	51.2°	171.6°
O2	S1	C12	H10	68.8°	51.7°
O2	S1	C12	H11	171.2°	68.4°
C3	C4	C5	C6	1.2°	0.3°
C3	C4	C5	N1	178.0°	179.7°
C3	C4	N1	C8	53.9°	118.1°
C3	C4	N1	C11	125.4°	62.2°
C3	C4	C5	H2	178.8°	179.8°
C4	C3	C2	H12	179.3°	179.7°
C7	C6	C5	C4	179.6°	179.9°
C7	C6	C5	H2	0.4°	0.0°
C6	C7	H3	H4	120.0°	120.0°
C6	C7	H3	H5	120.0°	119.9°
C6	C7	H4	H5	120.0°	120.0°
C6	C5	C4	H2	180.0°	179.9°
C6	C5	C4	N1	179.2°	180.0°
C5	C6	C7	H3	90.0°	97.5°
C5	C6	C7	H4	30.0°	142.5°
C5	C6	C7	H5	150.0°	22.4°
C5	C4	N1	C8	124.1°	61.6°
C5	C4	N1	C11	56.6°	118.2°
C4	N1	C8	C11	179.4°	179.8°
C4	N1	C8	C9	179.9°	179.7°
C4	N1	C11	C10	179.8°	179.8°
N1	C4	C5	H2	0.8°	0.1°
C4	N1	C8	H6	0.1°	0.2°
C4	N1	C11	H8	0.2°	0.3°
N1	C8	C9	H6	180.0°	179.9°
C8	N1	C11	C10	0.4°	0.0°
N1	C8	C9	C10	0.4°	0.1°
C8	N1	C11	H8	179.6°	180.0°
N1	C8	C9	H13	179.6°	180.0°
C11	N1	C8	C9	0.5°	0.1°
N1	C11	C10	H8	180.0°	180.0°
N1	C11	C10	C9	0.2°	0.0°
C11	N1	C8	H6	179.5°	180.0°
N1	C11	C10	H7	179.8°	180.0°
C8	C9	C10	C11	0.1°	0.1°
C8	C9	C10	H13	180.0°	179.9°
C8	C9	C10	H7	179.9°	180.0°
C11	C10	C9	H7	180.0°	179.9°
C11	C10	C9	H13	179.9°	180.0°
C10	C9	C8	H6	179.6°	180.0°
C9	C10	C11	H8	179.8°	180.0°
H3	C7	H4	H5	120.0°	120.0°
H6	C8	C9	H13	0.4°	0.1°
H7	C10	C11	H8	0.2°	0.1°
H7	C10	C9	H13	0.1°	0.1°
H9	C12	H10	H11	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:	23XM