30S

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C10	C11	doub	1.36Å	1.36Å	Aromatic
C10	C9	sing	1.39Å	1.38Å	Aromatic
C11	C12	sing	1.40Å	1.41Å	Aromatic
C9	C8	doub	1.38Å	1.38Å	Aromatic
C2	C1	doub	1.38Å	1.38Å	Aromatic
C2	C3	sing	1.38Å	1.38Å	Aromatic
C1	C6	sing	1.38Å	1.39Å	Aromatic
C3	C4	doub	1.38Å	1.39Å	Aromatic
C12	N2	doub	1.34Å	1.37Å	Aromatic
C12	C13	sing	1.42Å	1.43Å	Aromatic
N2	C15	sing	1.32Å	1.35Å	Aromatic
C4	S1	sing	1.76Å	1.72Å
C4	C5	sing	1.38Å	1.41Å	Aromatic
C6	C5	doub	1.38Å	1.40Å	Aromatic
S1	O2	doub	1.42Å	1.41Å
S1	O3	doub	1.42Å	1.41Å
C8	C13	sing	1.40Å	1.42Å	Aromatic
C8	O1	sing	1.36Å	1.37Å
C5	C7	sing	1.51Å	1.51Å
C13	C14	doub	1.41Å	1.47Å	Aromatic
C15	N3	sing	1.38Å	1.34Å
C15	N1	doub	1.33Å	1.35Å	Aromatic
C7	O1	sing	1.43Å	1.43Å
C14	N1	sing	1.33Å	1.33Å	Aromatic
C14	N4	sing	1.38Å	1.34Å
C1	H1	sing	1.08Å	1.08Å
C2	H2	sing	1.08Å	1.08Å
C3	H3	sing	1.08Å	1.08Å
C6	H4	sing	1.08Å	1.08Å
C7	H6	sing	1.09Å	1.10Å
C7	H5	sing	1.09Å	1.10Å
C9	H7	sing	1.08Å	1.08Å
C10	H8	sing	1.08Å	1.08Å
C11	H9	sing	1.08Å	1.08Å
N3	H10	sing	0.97Å	1.00Å
N3	H11	sing	0.97Å	1.00Å
N4	H12	sing	0.97Å	1.00Å
N4	H13	sing	0.97Å	1.00Å
S1	O4	sing	1.52Å	58.27Å
O4	H14	sing	0.97Å	0.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C11	C10	C9	121.3°	121.1°
C10	C11	C12	120.2°	119.8°
C11	C10	H8	119.4°	119.5°
C10	C11	H9	119.9°	120.1°
C10	C9	C8	120.0°	120.7°
C10	C9	H7	120.0°	119.6°
C9	C10	H8	119.4°	119.4°
C11	C12	N2	117.7°	121.8°
C11	C12	C13	119.9°	119.4°
C12	C11	H9	119.9°	120.0°
C9	C8	C13	121.5°	119.3°
C9	C8	O1	125.7°	120.3°
C8	C9	H7	120.0°	119.7°
C1	C2	C3	120.2°	120.0°
C2	C1	C6	120.4°	120.0°
C2	C1	H1	119.8°	120.0°
C1	C2	H2	119.9°	120.0°
C2	C3	C4	119.6°	120.0°
C3	C2	H2	119.9°	120.0°
C2	C3	H3	120.2°	120.1°
C1	C6	C5	121.2°	120.0°
C6	C1	H1	119.8°	120.0°
C1	C6	H4	119.4°	120.0°
C3	C4	S1	111.0°	120.0°
C3	C4	C5	121.4°	120.0°
C4	C3	H3	120.2°	120.0°
N2	C12	C13	122.4°	118.7°
C12	N2	C15	117.8°	120.4°
C12	C13	C8	117.1°	119.7°
C12	C13	C14	113.2°	118.4°
N2	C15	N3	117.7°	118.6°
N2	C15	N1	125.5°	122.8°
S1	C4	C5	127.5°	120.0°
C4	S1	O2	110.2°	106.4°
C4	S1	O3	110.8°	106.4°
C4	S1	O4	24.8°	107.2°
C4	C5	C6	117.1°	120.0°
C4	C5	C7	123.4°	120.0°
C6	C5	C7	119.4°	120.0°
C5	C6	H4	119.4°	120.0°
O2	S1	O3	118.1°	123.2°
O2	S1	O4	135.1°	106.4°
O3	S1	O4	93.5°	106.4°
C13	C8	O1	112.6°	120.4°
C8	C13	C14	129.7°	122.0°
C8	O1	C7	119.8°	117.0°
C5	C7	O1	111.7°	109.5°
C5	C7	H6	108.9°	109.5°
C5	C7	H5	108.9°	109.4°
C13	C14	N1	123.8°	118.4°
C13	C14	N4	120.1°	120.8°
N3	C15	N1	116.8°	118.6°
C15	N3	H10	109.5°	120.0°
C15	N3	H11	109.5°	120.0°
C15	N1	C14	117.3°	121.3°
O1	C7	H6	108.9°	109.5°
O1	C7	H5	108.9°	109.5°
N1	C14	N4	116.0°	120.8°
C14	N4	H12	109.5°	120.0°
C14	N4	H13	109.5°	120.0°
H6	C7	H5	109.5°	109.4°
H10	N3	H11	109.5°	120.1°
H12	N4	H13	109.5°	120.0°
S1	O4	H14	90.0°	114.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C11	C10	C9	H8	180.0°	180.0°
C10	C11	C12	H9	180.0°	179.9°
C11	C10	C9	C8	2.0°	0.0°
C10	C11	C12	N2	178.9°	180.0°
C10	C11	C12	C13	0.3°	0.0°
C11	C10	C9	H7	178.0°	180.0°
C9	C10	C11	C12	0.6°	0.0°
C10	C9	C8	H7	180.0°	180.0°
C10	C9	C8	C13	3.3°	0.0°
C10	C9	C8	O1	170.2°	179.7°
C9	C10	C11	H9	179.4°	179.9°
C11	C12	N2	C13	178.6°	180.0°
C11	C12	N2	C15	176.5°	180.0°
C11	C12	C13	C8	1.5°	0.0°
C11	C12	C13	C14	177.2°	179.8°
C12	C11	C10	H8	179.4°	180.0°
C9	C8	C13	C12	2.9°	0.0°
C9	C8	C13	O1	174.2°	179.8°
C9	C8	C13	C14	175.4°	179.8°
C9	C8	O1	C7	1.7°	5.3°
C8	C9	C10	H8	178.0°	180.0°
C1	C2	C3	H2	180.0°	180.0°
C2	C1	C6	H1	180.0°	179.7°
C1	C2	C3	C4	1.4°	0.0°
C2	C1	C6	C5	0.6°	0.0°
C1	C2	C3	H3	178.6°	180.0°
C2	C1	C6	H4	179.3°	179.7°
C3	C2	C1	C6	0.4°	0.0°
C2	C3	C4	H3	180.0°	180.0°
C2	C3	C4	S1	173.0°	180.0°
C2	C3	C4	C5	3.1°	0.0°
C3	C2	C1	H1	179.5°	179.7°
C1	C6	C5	C4	1.0°	0.1°
C1	C6	C5	H4	180.0°	179.7°
C1	C6	C5	C7	176.3°	180.0°
C6	C1	C2	H2	179.6°	180.0°
C3	C4	S1	C5	175.8°	180.0°
C3	C4	C5	C6	2.8°	0.1°
C3	C4	S1	O2	42.2°	83.5°
C3	C4	S1	O3	174.8°	143.5°
C3	C4	C5	C7	174.3°	180.0°
C4	C3	C2	H2	178.6°	180.0°
C3	C4	S1	O4	137.1°	30.0°
N2	C12	C13	C8	180.0°	180.0°
N2	C12	C13	C14	1.3°	0.3°
C12	N2	C15	N3	177.3°	180.0°
C12	N2	C15	N1	1.3°	0.3°
N2	C12	C11	H9	1.1°	0.0°
C13	C12	N2	C15	2.1°	0.0°
C12	C13	C8	C14	178.4°	179.8°
C12	C13	C8	O1	171.3°	179.7°
C12	C13	C14	N1	0.2°	0.3°
C12	C13	C14	N4	178.2°	179.7°
C13	C12	C11	H9	179.7°	179.9°
N2	C15	N3	N1	178.7°	179.7°
N2	C15	N1	C14	0.2°	0.3°
N2	C15	N3	H10	0.0°	179.7°
N2	C15	N3	H11	120.0°	0.3°
S1	C4	C5	C6	172.6°	179.9°
C4	S1	O2	O3	128.7°	122.9°
C4	S1	O2	O4	0.4°	114.1°
C4	S1	O3	O4	18.3°	114.1°
S1	C4	C5	C7	10.3°	0.0°
S1	C4	C3	H3	7.0°	0.0°
C4	S1	O4	H14	90.0°	180.0°
C4	C5	C6	C7	177.2°	179.9°
C5	C4	S1	O2	142.0°	96.4°
C5	C4	S1	O3	9.4°	36.5°
C4	C5	C7	O1	173.7°	174.6°
C5	C4	C3	H3	177.0°	180.0°
C4	C5	C6	H4	179.0°	179.7°
C4	C5	C7	H6	66.0°	65.3°
C4	C5	C7	H5	53.4°	54.6°
C5	C4	S1	O4	38.7°	150.0°
C6	C5	C7	O1	9.2°	5.5°
C5	C6	C1	H1	179.3°	179.6°
C6	C5	C7	H6	111.1°	114.6°
C6	C5	C7	H5	129.6°	125.5°
O2	S1	O3	O4	146.7°	123.0°
O2	S1	O4	H14	90.0°	66.5°
O3	S1	O4	H14	90.0°	66.5°
C13	C8	O1	C7	172.3°	175.0°
C8	C13	C14	N1	178.2°	180.0°
C8	C13	C14	N4	0.2°	0.0°
C13	C8	C9	H7	176.8°	180.0°
C8	O1	C7	C5	88.9°	174.7°
O1	C8	C13	C14	10.3°	0.0°
C8	O1	C7	H6	150.7°	65.2°
C8	O1	C7	H5	31.4°	54.7°
O1	C8	C9	H7	9.8°	0.2°
C5	C7	O1	H6	120.3°	120.1°
C5	C7	O1	H5	120.3°	119.9°
C7	C5	C6	H4	3.7°	0.4°
C5	C7	H6	H5	119.0°	119.9°
C13	C14	N1	C15	0.9°	0.0°
C13	C14	N1	N4	178.1°	180.0°
C13	C14	N4	H12	178.2°	24.9°
C13	C14	N4	H13	58.2°	155.1°
N3	C15	N1	C14	178.8°	180.0°
C15	N3	H10	H11	120.0°	180.0°
C15	N1	C14	N4	179.1°	180.0°
N1	C15	N3	H10	178.7°	0.0°
N1	C15	N3	H11	58.7°	180.0°
O1	C7	H6	H5	119.0°	120.0°
N1	C14	N4	H12	0.0°	155.1°
N1	C14	N4	H13	120.0°	24.9°
C14	N4	H12	H13	120.0°	180.0°
H1	C1	C2	H2	0.5°	0.3°
H1	C1	C6	H4	0.7°	0.0°
H2	C2	C3	H3	1.4°	0.1°
H7	C9	C10	H8	2.0°	0.1°
H8	C10	C11	H9	0.6°	0.0°

Release date:	2015-05-13
Definition date:	2014-05-14
Last modified:	2024-09-27
Release status:	REL
Processing site:	RCSB
Derived from:	4QDE