JMR

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N3	C10	doub	1.29Å	1.31Å
C10	N2	sing	1.37Å	1.36Å
O1	S	doub	1.42Å	1.42Å
C8	N2	sing	1.47Å	1.48Å
C8	C7	sing	1.54Å	1.56Å
N2	C9	sing	1.47Å	1.47Å
N1	S	sing	1.66Å	1.66Å
N1	C6	sing	1.47Å	1.47Å
S	C5	sing	1.81Å	1.82Å
S	O2	doub	1.42Å	1.42Å
C3	C2	doub	1.38Å	1.37Å	Aromatic
C3	C4	sing	1.38Å	1.38Å	Aromatic
C2	C1	sing	1.38Å	1.38Å	Aromatic
C7	C6	sing	1.55Å	1.55Å
C9	C6	sing	1.55Å	1.53Å
C5	C4	sing	1.51Å	1.50Å
C4	C11	doub	1.38Å	1.39Å	Aromatic
C1	CL	sing	1.74Å	1.74Å
C1	C12	doub	1.38Å	1.39Å	Aromatic
C11	C12	sing	1.38Å	1.39Å	Aromatic
C11	BR	sing	1.89Å	1.91Å
N1	H1	sing	0.97Å	1.00Å
N3	H2	sing	0.97Å	1.00Å
C5	H3	sing	1.09Å	1.10Å
C5	H4	sing	1.09Å	1.10Å
C6	H5	sing	1.09Å	1.10Å
C7	H6	sing	1.09Å	1.10Å
C7	H7	sing	1.09Å	1.10Å
C8	H8	sing	1.09Å	1.10Å
C8	H9	sing	1.09Å	1.10Å
C10	H10	sing	1.08Å	1.08Å
C2	H11	sing	1.08Å	1.08Å
C3	H12	sing	1.08Å	1.08Å
C9	H13	sing	1.09Å	1.10Å
C9	H14	sing	1.09Å	1.10Å
C12	H15	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N3	C10	N2	118.9°	120.0°
C10	N3	H2	112.0°	120.0°
N3	C10	H10	120.5°	120.1°
C10	N2	C8	125.6°	125.6°
C10	N2	C9	125.5°	125.6°
N2	C10	H10	120.6°	119.9°
O1	S	N1	106.5°	104.3°
O1	S	C5	107.0°	110.6°
O1	S	O2	120.0°	121.0°
N2	C8	C7	105.8°	107.3°
C8	N2	C9	108.9°	108.7°
N2	C8	H8	110.4°	109.9°
N2	C8	H9	110.4°	109.9°
C8	C7	C6	101.9°	102.9°
C8	C7	H6	111.3°	110.7°
C8	C7	H7	111.3°	110.9°
C7	C8	H8	110.4°	109.9°
C7	C8	H9	110.4°	109.8°
N2	C9	C6	103.4°	104.8°
N2	C9	H13	110.9°	110.4°
N2	C9	H14	111.0°	110.3°
S	N1	C6	120.4°	120.0°
N1	S	C5	109.1°	104.5°
N1	S	O2	104.0°	104.3°
S	N1	H1	106.7°	120.0°
N1	C6	C7	110.2°	111.0°
N1	C6	C9	111.3°	111.0°
C6	N1	H1	106.7°	120.0°
N1	C6	H5	112.1°	110.9°
C5	S	O2	109.9°	110.6°
S	C5	C4	113.0°	109.4°
S	C5	H3	108.6°	109.5°
S	C5	H4	108.6°	109.4°
C2	C3	C4	120.0°	120.1°
C3	C2	C1	119.7°	120.0°
C3	C2	H11	120.1°	120.0°
C2	C3	H12	120.0°	120.0°
C3	C4	C5	119.0°	120.0°
C3	C4	C11	121.2°	120.0°
C4	C3	H12	120.0°	120.0°
C2	C1	CL	118.0°	120.0°
C2	C1	C12	120.6°	120.0°
C1	C2	H11	120.1°	120.0°
C7	C6	C9	101.0°	101.6°
C7	C6	H5	110.8°	111.0°
C6	C7	H6	111.3°	110.7°
C6	C7	H7	111.3°	110.7°
C9	C6	H5	111.0°	111.0°
C6	C9	H13	111.0°	110.3°
C6	C9	H14	110.9°	110.4°
C5	C4	C11	119.8°	120.0°
C4	C5	H3	108.6°	109.5°
C4	C5	H4	108.6°	109.5°
C4	C11	C12	118.5°	120.0°
C4	C11	BR	120.2°	120.0°
CL	C1	C12	121.4°	120.0°
C1	C12	C11	120.0°	119.9°
C1	C12	H15	120.0°	120.0°
C12	C11	BR	121.3°	119.9°
C11	C12	H15	120.0°	120.1°
H3	C5	H4	109.4°	109.5°
H6	C7	H7	109.5°	110.7°
H8	C8	H9	109.5°	110.0°
H13	C9	H14	109.5°	110.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N3	C10	N2	H10	180.0°	179.9°
N3	C10	N2	C8	1.4°	0.1°
N3	C10	N2	C9	176.7°	180.0°
C10	N2	C8	C9	178.4°	179.9°
C10	N2	C8	C7	175.9°	178.9°
C10	N2	C9	C6	150.2°	155.9°
N2	C10	N3	H2	0.0°	0.1°
C10	N2	C8	H8	56.5°	59.5°
C10	N2	C8	H9	64.6°	61.7°
C10	N2	C9	H13	90.8°	85.4°
C10	N2	C9	H14	31.2°	37.0°
O1	S	N1	C5	115.2°	116.1°
O1	S	N1	O2	127.6°	127.8°
O1	S	N1	C6	156.9°	178.9°
O1	S	C5	O2	131.8°	136.7°
O1	S	C5	C4	119.2°	68.4°
O1	S	N1	H1	81.6°	1.4°
O1	S	C5	H3	120.2°	51.6°
O1	S	C5	H4	1.3°	171.7°
N2	C8	C7	H8	119.4°	119.5°
N2	C8	C7	H9	119.4°	119.4°
N2	C8	C7	C6	23.8°	22.2°
C8	N2	C9	C6	28.2°	24.0°
N2	C8	C7	H6	142.6°	140.6°
N2	C8	C7	H7	95.0°	96.2°
N2	C8	H8	H9	121.7°	121.1°
C8	N2	C10	H10	178.6°	180.0°
C8	N2	C9	H13	90.8°	94.7°
C8	N2	C9	H14	147.2°	142.9°
C7	C8	N2	C9	2.4°	1.0°
C8	C7	C6	N1	77.8°	153.6°
C8	C7	C6	H6	118.8°	118.4°
C8	C7	C6	H7	118.8°	118.5°
C8	C7	C6	C9	39.9°	35.5°
C8	C7	C6	H5	157.6°	82.6°
C8	C7	H6	H7	123.5°	123.4°
C7	C8	H8	H9	121.7°	121.0°
N2	C9	C6	N1	74.8°	155.1°
N2	C9	C6	C7	42.2°	37.0°
N2	C9	C6	H13	119.0°	118.8°
N2	C9	C6	H14	119.1°	118.8°
N2	C9	C6	H5	159.7°	81.2°
C9	N2	C8	H8	121.8°	120.5°
C9	N2	C8	H9	117.0°	118.3°
C9	N2	C10	H10	3.3°	0.1°
N2	C9	H13	H14	122.8°	122.3°
S	N1	C6	H1	121.5°	179.7°
N1	S	C5	O2	113.4°	111.6°
S	N1	C6	C7	159.8°	148.2°
S	N1	C6	C9	89.0°	99.6°
N1	S	C5	C4	4.4°	180.0°
N1	S	C5	H3	125.0°	60.0°
N1	S	C5	H4	116.1°	60.0°
S	N1	C6	H5	36.0°	24.3°
C6	N1	S	C5	87.9°	65.0°
C6	N1	S	O2	29.3°	51.1°
N1	C6	C7	C9	117.7°	118.1°
N1	C6	C7	H5	124.6°	123.8°
N1	C6	C9	H5	125.5°	123.8°
N1	C6	C7	H6	41.0°	88.1°
N1	C6	C7	H7	163.4°	35.0°
N1	C6	C9	H13	166.2°	36.3°
N1	C6	C9	H14	44.3°	86.1°
S	C5	C4	C3	84.0°	89.8°
S	C5	C4	H3	120.5°	120.0°
S	C5	C4	H4	120.5°	119.9°
S	C5	C4	C11	97.1°	90.0°
C5	S	N1	H1	33.6°	114.7°
S	C5	H3	H4	118.4°	120.0°
O2	S	C5	C4	109.0°	68.4°
O2	S	N1	H1	150.8°	129.2°
O2	S	C5	H3	11.6°	171.6°
O2	S	C5	H4	130.5°	51.6°
C2	C3	C4	H12	180.0°	180.0°
C3	C2	C1	H11	180.0°	179.7°
C2	C3	C4	C5	179.6°	179.8°
C2	C3	C4	C11	0.7°	0.0°
C3	C2	C1	CL	179.7°	179.7°
C3	C2	C1	C12	0.2°	0.8°
C4	C3	C2	C1	0.5°	0.6°
C3	C4	C5	C11	178.9°	179.8°
C3	C4	C11	C12	0.6°	0.2°
C3	C4	C11	BR	179.6°	179.8°
C3	C4	C5	H3	155.4°	30.2°
C3	C4	C5	H4	36.5°	150.3°
C4	C3	C2	H11	179.5°	179.8°
C2	C1	CL	C12	179.8°	179.4°
C2	C1	C12	C11	0.1°	0.6°
C1	C2	C3	H12	179.5°	179.4°
C2	C1	C12	H15	179.9°	180.0°
C7	C6	C9	H5	117.5°	118.1°
C7	C6	N1	H1	38.3°	32.1°
C6	C7	H6	H7	123.5°	123.1°
C6	C7	C8	H8	95.6°	97.3°
C6	C7	C8	H9	143.2°	141.6°
C7	C6	C9	H13	76.8°	81.9°
C7	C6	C9	H14	161.2°	155.8°
C9	C6	N1	H1	149.5°	80.2°
C9	C6	C7	H6	158.7°	153.9°
C9	C6	C7	H7	78.9°	83.0°
C6	C9	H13	H14	122.8°	122.4°
C5	C4	C11	C12	179.5°	180.0°
C5	C4	C11	BR	0.7°	0.0°
C4	C5	H3	H4	118.4°	120.1°
C5	C4	C3	H12	0.4°	0.2°
C4	C11	C12	C1	0.3°	0.1°
C4	C11	C12	BR	179.8°	180.0°
C11	C4	C5	H3	23.5°	150.0°
C11	C4	C5	H4	142.4°	29.9°
C11	C4	C3	H12	179.3°	180.0°
C4	C11	C12	H15	179.7°	179.4°
CL	C1	C12	C11	179.8°	180.0°
CL	C1	C2	H11	0.3°	0.1°
CL	C1	C12	H15	0.2°	0.6°
C1	C12	C11	H15	180.0°	179.4°
C1	C12	C11	BR	180.0°	179.9°
C12	C1	C2	H11	179.8°	179.5°
BR	C11	C12	H15	0.0°	0.6°
H1	N1	C6	H5	85.5°	156.0°
H2	N3	C10	H10	180.0°	180.0°
H5	C6	C7	H6	83.6°	35.8°
H5	C6	C7	H7	38.8°	158.8°
H5	C6	C9	H13	40.7°	160.0°
H5	C6	C9	H14	81.3°	37.7°
H6	C7	C8	H8	23.2°	21.1°
H6	C7	C8	H9	98.0°	100.1°
H7	C7	C8	H8	145.6°	144.3°
H7	C7	C8	H9	24.4°	23.2°
H11	C2	C3	H12	0.5°	0.2°

Release date:	2024-04-24
Definition date:	2023-08-08
Last modified:	2024-09-27
Release status:	REL
Processing site:	RCSB
Derived from:	8TQD