WSJ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C7	C8	doub	1.38Å	1.38Å	Aromatic
C7	C6	sing	1.38Å	1.39Å	Aromatic
C8	C9	sing	1.38Å	1.38Å	Aromatic
C6	C5	doub	1.39Å	1.39Å	Aromatic
C9	C10	doub	1.38Å	1.39Å	Aromatic
C5	C10	sing	1.39Å	1.39Å	Aromatic
C5	N2	sing	1.40Å	1.43Å
N2	N1	sing	1.40Å	1.41Å
N2	C4	sing	1.35Å	1.39Å
C3	N1	sing	1.46Å	1.46Å
O1	C4	doub	1.22Å	1.24Å
N1	C2	sing	1.37Å	1.37Å
C4	C11	sing	1.42Å	1.45Å
C2	C11	doub	1.35Å	1.37Å
C2	C1	sing	1.51Å	1.49Å
C11	N3	sing	1.41Å	1.41Å
N3	S1	sing	1.66Å	1.65Å
C12	S1	sing	1.81Å	1.76Å
S1	O2	doub	1.42Å	1.42Å
S1	O3	doub	1.42Å	1.42Å
N3	H1	sing	0.97Å	1.00Å
C6	H2	sing	1.08Å	1.08Å
C7	H3	sing	1.08Å	1.08Å
C8	H4	sing	1.08Å	1.08Å
C10	H5	sing	1.08Å	1.08Å
C1	H6	sing	1.09Å	1.10Å
C1	H7	sing	1.09Å	1.10Å
C1	H8	sing	1.09Å	1.10Å
C3	H9	sing	1.09Å	1.10Å
C3	H10	sing	1.09Å	1.10Å
C3	H11	sing	1.09Å	1.10Å
C9	H12	sing	1.08Å	1.08Å
C12	H13	sing	1.09Å	1.10Å
C12	H14	sing	1.09Å	1.10Å
C12	H15	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C8	C7	C6	120.4°	120.1°
C7	C8	C9	119.8°	120.1°
C8	C7	H3	119.8°	119.9°
C7	C8	H4	120.1°	120.0°
C7	C6	C5	119.4°	119.9°
C7	C6	H2	120.3°	120.0°
C6	C7	H3	119.8°	120.0°
C8	C9	C10	120.5°	120.1°
C9	C8	H4	120.1°	120.0°
C8	C9	H12	119.8°	119.9°
C6	C5	C10	119.7°	119.8°
C6	C5	N2	119.2°	120.0°
C5	C6	H2	120.3°	120.0°
C9	C10	C5	119.4°	119.9°
C9	C10	H5	120.3°	120.0°
C10	C9	H12	119.7°	119.9°
C10	C5	N2	119.4°	120.1°
C5	C10	H5	120.3°	120.0°
C5	N2	N1	122.6°	126.1°
C5	N2	C4	124.2°	126.1°
N1	N2	C4	108.7°	107.8°
N2	N1	C3	121.3°	125.9°
N2	N1	C2	106.9°	108.1°
N2	C4	O1	123.5°	126.1°
N2	C4	C11	104.8°	107.7°
C3	N1	C2	127.1°	125.9°
N1	C3	H9	109.5°	109.5°
N1	C3	H10	109.5°	109.5°
N1	C3	H11	109.5°	109.4°
O1	C4	C11	131.5°	126.2°
N1	C2	C11	109.1°	108.3°
N1	C2	C1	121.6°	125.8°
C4	C11	C2	108.3°	108.0°
C4	C11	N3	127.0°	126.0°
C11	C2	C1	128.8°	125.8°
C2	C11	N3	124.7°	126.0°
C2	C1	H6	109.5°	109.4°
C2	C1	H7	109.5°	109.5°
C2	C1	H8	109.5°	109.5°
C11	N3	S1	123.1°	120.0°
C11	N3	H1	105.9°	120.0°
N3	S1	C12	106.3°	104.4°
N3	S1	O2	107.8°	104.3°
N3	S1	O3	107.4°	104.3°
S1	N3	H1	106.0°	120.0°
C12	S1	O2	109.1°	110.5°
C12	S1	O3	107.8°	110.5°
S1	C12	H13	109.5°	109.4°
S1	C12	H14	109.5°	109.5°
S1	C12	H15	109.5°	109.5°
O2	S1	O3	117.8°	121.1°
H6	C1	H7	109.4°	109.5°
H6	C1	H8	109.5°	109.5°
H7	C1	H8	109.5°	109.5°
H9	C3	H10	109.5°	109.5°
H9	C3	H11	109.5°	109.4°
H10	C3	H11	109.5°	109.5°
H13	C12	H14	109.5°	109.5°
H13	C12	H15	109.4°	109.5°
H14	C12	H15	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C8	C7	C6	H3	180.0°	179.9°
C7	C8	C9	H4	180.0°	179.9°
C8	C7	C6	C5	7.4°	0.1°
C7	C8	C9	C10	0.8°	0.0°
C8	C7	C6	H2	172.6°	179.9°
C7	C8	C9	H12	179.2°	180.0°
C6	C7	C8	C9	2.1°	0.1°
C7	C6	C5	H2	180.0°	180.0°
C7	C6	C5	C10	11.5°	0.0°
C7	C6	C5	N2	176.5°	179.7°
C6	C7	C8	H4	177.9°	180.0°
C8	C9	C10	H12	180.0°	180.0°
C8	C9	C10	C5	4.9°	0.1°
C9	C8	C7	H3	177.9°	179.9°
C8	C9	C10	H5	175.1°	179.7°
C6	C5	C10	C9	10.2°	0.1°
C6	C5	C10	N2	165.0°	179.7°
C6	C5	N2	N1	156.5°	26.8°
C6	C5	N2	C4	50.1°	153.3°
C5	C6	C7	H3	172.6°	179.9°
C6	C5	C10	H5	169.8°	179.7°
C9	C10	C5	H5	180.0°	179.8°
C9	C10	C5	N2	175.2°	179.8°
C10	C9	C8	H4	179.2°	179.9°
C10	C5	N2	N1	38.5°	153.5°
C10	C5	N2	C4	115.0°	26.4°
C10	C5	C6	H2	168.5°	180.0°
C5	C10	C9	H12	175.1°	180.0°
C5	N2	N1	C4	157.0°	179.9°
C5	N2	N1	C3	30.8°	0.4°
C5	N2	C4	O1	18.3°	0.0°
C5	N2	N1	C2	171.8°	179.9°
C5	N2	C4	C11	166.3°	179.7°
N2	C5	C6	H2	3.5°	0.3°
N2	C5	C10	H5	4.8°	0.0°
N2	N1	C3	C2	152.5°	179.6°
N1	N2	C4	O1	174.9°	179.9°
N1	N2	C4	C11	9.7°	0.2°
N2	N1	C2	C11	13.9°	0.3°
N2	N1	C2	C1	173.3°	179.7°
N2	N1	C3	H9	180.0°	175.1°
N2	N1	C3	H10	60.0°	64.8°
N2	N1	C3	H11	60.0°	55.2°
C4	N2	N1	C3	172.2°	179.7°
N2	C4	O1	C11	174.1°	179.6°
C4	N2	N1	C2	14.8°	0.0°
N2	C4	C11	C2	1.3°	0.3°
N2	C4	C11	N3	178.1°	180.0°
C3	N1	C2	C11	169.6°	179.9°
C3	N1	C2	C1	17.6°	0.0°
N1	C3	H9	H10	120.0°	120.1°
N1	C3	H9	H11	120.0°	119.9°
N1	C3	H10	H11	120.0°	120.0°
O1	C4	C11	C2	176.1°	180.0°
O1	C4	C11	N3	3.2°	0.3°
N1	C2	C11	C4	8.0°	0.4°
N1	C2	C11	C1	172.1°	180.0°
N1	C2	C11	N3	172.7°	180.0°
N1	C2	C1	H6	180.0°	95.0°
N1	C2	C1	H7	60.0°	145.0°
N1	C2	C1	H8	60.0°	25.0°
C2	N1	C3	H9	27.5°	5.3°
C2	N1	C3	H10	92.5°	114.8°
C2	N1	C3	H11	147.5°	125.2°
C4	C11	C2	N3	179.4°	179.6°
C4	C11	C2	C1	179.9°	179.6°
C4	C11	N3	S1	77.8°	2.4°
C4	C11	N3	H1	44.1°	177.6°
C2	C11	N3	S1	102.9°	177.2°
C2	C11	N3	H1	135.2°	2.8°
C11	C2	C1	H6	8.7°	85.0°
C11	C2	C1	H7	128.7°	34.9°
C11	C2	C1	H8	111.2°	154.9°
C1	C2	C11	N3	0.5°	0.1°
C2	C1	H6	H7	120.0°	120.0°
C2	C1	H6	H8	120.0°	120.0°
C2	C1	H7	H8	120.0°	120.0°
C11	N3	S1	H1	121.9°	180.0°
C11	N3	S1	C12	85.2°	63.8°
C11	N3	S1	O2	31.6°	179.8°
C11	N3	S1	O3	159.6°	52.2°
N3	S1	C12	O2	116.0°	111.6°
N3	S1	C12	O3	114.9°	111.6°
N3	S1	O2	O3	121.6°	116.8°
N3	S1	C12	H13	180.0°	65.1°
N3	S1	C12	H14	60.0°	175.0°
N3	S1	C12	H15	60.0°	54.9°
C12	S1	O2	O3	123.4°	131.5°
C12	S1	N3	H1	36.6°	116.3°
S1	C12	H13	H14	120.0°	120.0°
S1	C12	H13	H15	120.0°	120.0°
S1	C12	H14	H15	120.0°	120.0°
O2	S1	N3	H1	153.5°	0.2°
O2	S1	C12	H13	64.0°	46.5°
O2	S1	C12	H14	56.0°	73.4°
O2	S1	C12	H15	176.0°	166.5°
O3	S1	N3	H1	78.6°	127.7°
O3	S1	C12	H13	65.1°	176.7°
O3	S1	C12	H14	174.9°	63.4°
O3	S1	C12	H15	54.9°	56.7°
H2	C6	C7	H3	7.4°	0.1°
H3	C7	C8	H4	2.1°	0.2°
H4	C8	C9	H12	0.9°	0.1°
H5	C10	C9	H12	4.9°	0.2°
H6	C1	H7	H8	120.0°	120.1°
H9	C3	H10	H11	120.0°	120.0°
H13	C12	H14	H15	119.9°	120.0°

Release date:	2021-01-13
Definition date:	2020-11-04
Last modified:	2021-01-08
Release status:	REL
Processing site:	RCSB
Derived from:	5S2C