R80

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N1	C2	sing	1.46Å	1.45Å
N1	S3	sing	1.67Å	1.67Å
N1	C4	sing	1.47Å	1.43Å
C2	C5	sing	1.51Å	1.50Å
S3	N6	sing	1.66Å	1.55Å
S3	O7	doub	1.42Å	1.41Å
S3	O8	doub	1.42Å	1.40Å
C4	C9	sing	1.53Å	1.35Å
C4	C10	sing	1.53Å	1.50Å
C5	C11	doub	1.38Å	1.40Å	Aromatic
C5	C12	sing	1.38Å	1.39Å	Aromatic
N6	C13	sing	1.33Å	1.38Å
C9	C13	sing	1.50Å	1.45Å
C11	C14	sing	1.38Å	1.39Å	Aromatic
C12	C15	doub	1.38Å	1.38Å	Aromatic
C13	O16	doub	1.21Å	1.22Å
C14	C17	doub	1.38Å	1.40Å	Aromatic
C15	C17	sing	1.38Å	1.40Å	Aromatic
C14	CL18	sing	1.74Å	1.70Å
C17	CL19	sing	1.74Å	1.70Å
C2	H20	sing	1.09Å	1.10Å
C2	H21	sing	1.09Å	1.10Å
C4	H1	sing	1.09Å	1.10Å
N6	H22	sing	0.97Å	1.00Å
C9	H2	sing	1.09Å	1.10Å
C9	H23	sing	1.09Å	1.10Å
C10	H25	sing	1.09Å	1.10Å
C10	H26	sing	1.09Å	1.10Å
C10	H24	sing	1.09Å	1.10Å
C11	H27	sing	1.08Å	1.08Å
C12	H28	sing	1.08Å	1.08Å
C15	H29	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	N1	S3	119.9°	121.8°
C2	N1	C4	120.0°	121.8°
N1	C2	C5	112.5°	109.5°
N1	C2	H20	108.7°	109.5°
N1	C2	H21	108.7°	109.5°
S3	N1	C4	120.1°	116.3°
N1	S3	N6	105.7°	105.3°
N1	S3	O7	105.9°	106.7°
N1	S3	O8	109.1°	106.7°
N1	C4	C9	121.0°	108.8°
N1	C4	C10	119.6°	109.6°
N1	C4	H1	90.5°	109.6°
C2	C5	C11	122.1°	120.0°
C2	C5	C12	119.4°	120.0°
C5	C2	H20	108.7°	109.5°
C5	C2	H21	108.7°	109.5°
N6	S3	O7	104.2°	106.8°
N6	S3	O8	115.9°	106.7°
S3	N6	C13	124.7°	121.7°
S3	N6	H22	117.6°	119.2°
O7	S3	O8	115.2°	123.4°
C9	C4	C10	119.4°	109.6°
C4	C9	C13	122.5°	112.6°
C9	C4	H1	90.5°	109.5°
C4	C9	H2	106.1°	108.9°
C4	C9	H23	106.1°	108.8°
C10	C4	H1	90.5°	109.7°
C4	C10	H25	109.5°	109.5°
C4	C10	H26	109.5°	109.5°
C4	C10	H24	109.4°	109.4°
C11	C5	C12	118.5°	120.0°
C5	C11	C14	122.9°	120.0°
C5	C11	H27	118.5°	120.0°
C5	C12	C15	119.5°	120.0°
C5	C12	H28	120.2°	120.0°
N6	C13	C9	120.3°	126.4°
N6	C13	O16	121.5°	116.8°
C13	N6	H22	117.7°	119.1°
C9	C13	O16	118.1°	116.8°
C13	C9	H2	106.1°	109.0°
C13	C9	H23	106.1°	108.8°
C11	C14	C17	117.5°	119.9°
C11	C14	CL18	121.3°	120.0°
C14	C11	H27	118.6°	120.0°
C12	C15	C17	121.6°	120.0°
C15	C12	H28	120.2°	120.0°
C12	C15	H29	119.2°	120.0°
C14	C17	C15	119.8°	120.0°
C17	C14	CL18	121.1°	120.1°
C14	C17	CL19	121.7°	120.0°
C15	C17	CL19	118.5°	120.0°
C17	C15	H29	119.2°	120.0°
H20	C2	H21	109.5°	109.4°
H2	C9	H23	109.4°	108.7°
H25	C10	H26	109.5°	109.5°
H25	C10	H24	109.5°	109.5°
H26	C10	H24	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	N1	S3	C4	178.3°	179.8°
N1	C2	C5	H20	120.5°	120.0°
N1	C2	C5	H21	120.4°	120.0°
C2	N1	S3	N6	155.1°	140.0°
C2	N1	S3	O7	94.7°	26.8°
C2	N1	S3	O8	29.8°	106.9°
C2	N1	C4	C9	165.2°	118.0°
C2	N1	C4	C10	16.6°	1.7°
N1	C2	C5	C11	106.9°	97.1°
N1	C2	C5	C12	73.9°	83.2°
N1	C2	H20	H21	118.6°	120.0°
C2	N1	C4	H1	74.2°	122.2°
S3	N1	C2	C5	81.5°	93.3°
N1	S3	N6	O7	111.4°	113.2°
N1	S3	N6	O8	121.0°	113.1°
N1	S3	O7	O8	120.7°	123.8°
S3	N1	C4	C9	16.5°	62.2°
S3	N1	C4	C10	161.7°	178.1°
N1	S3	N6	C13	22.8°	10.8°
S3	N1	C2	H20	158.0°	146.7°
S3	N1	C2	H21	38.9°	26.8°
S3	N1	C4	H1	107.5°	57.6°
N1	S3	N6	H22	157.2°	169.2°
C4	N1	C2	C5	96.8°	86.9°
C4	N1	S3	N6	26.6°	40.2°
C4	N1	S3	O7	83.6°	153.4°
C4	N1	S3	O8	151.8°	72.9°
N1	C4	C9	C10	178.2°	119.8°
N1	C4	C9	H1	90.9°	119.8°
N1	C4	C10	H1	90.8°	120.4°
N1	C4	C9	C13	1.8°	51.8°
C4	N1	C2	H20	23.7°	33.1°
C4	N1	C2	H21	142.8°	153.0°
N1	C4	C9	H2	123.6°	172.9°
N1	C4	C9	H23	120.0°	68.9°
N1	C4	C10	H25	180.0°	67.9°
N1	C4	C10	H26	60.0°	172.0°
N1	C4	C10	H24	60.0°	52.1°
C2	C5	C11	C12	179.3°	179.7°
C2	C5	C11	C14	178.5°	180.0°
C2	C5	C12	C15	179.7°	179.9°
C5	C2	H20	H21	118.7°	120.0°
C2	C5	C11	H27	1.5°	0.1°
C2	C5	C12	H28	0.3°	0.0°
N6	S3	O7	O8	128.0°	124.0°
S3	N6	C13	H22	180.0°	180.0°
S3	N6	C13	C9	8.4°	5.7°
S3	N6	C13	O16	173.7°	174.0°
O7	S3	N6	C13	88.6°	124.0°
O7	S3	N6	H22	91.4°	56.0°
O8	S3	N6	C13	143.8°	102.3°
O8	S3	N6	H22	36.2°	77.7°
C9	C4	C10	H1	90.9°	120.3°
C4	C9	C13	N6	6.9°	25.8°
C4	C9	C13	H2	121.8°	120.9°
C4	C9	C13	H23	121.8°	120.7°
C4	C9	C13	O16	171.1°	153.9°
C4	C9	H2	H23	114.1°	118.4°
C9	C4	C10	H25	1.7°	51.4°
C9	C4	C10	H26	121.8°	68.7°
C9	C4	C10	H24	118.3°	171.3°
C10	C4	C9	C13	180.0°	171.6°
C10	C4	C9	H2	58.2°	67.4°
C10	C4	C9	H23	58.2°	50.9°
C4	C10	H25	H26	120.0°	120.1°
C4	C10	H25	H24	120.0°	120.0°
C4	C10	H26	H24	120.0°	119.9°
C5	C11	C14	H27	180.0°	179.9°
C11	C5	C12	C15	0.4°	0.2°
C5	C11	C14	C17	4.3°	0.0°
C5	C11	C14	CL18	178.7°	179.9°
C11	C5	C2	H20	13.6°	22.9°
C11	C5	C2	H21	132.7°	142.8°
C11	C5	C12	H28	179.6°	179.7°
C12	C5	C11	C14	2.2°	0.3°
C5	C12	C15	H28	180.0°	179.9°
C5	C12	C15	C17	0.9°	0.1°
C12	C5	C2	H20	165.7°	156.8°
C12	C5	C2	H21	46.6°	36.8°
C12	C5	C11	H27	177.8°	179.8°
C5	C12	C15	H29	179.1°	180.0°
N6	C13	C9	O16	178.0°	179.8°
N6	C13	C9	H2	128.7°	146.7°
N6	C13	C9	H23	115.0°	94.9°
C13	C9	C4	H1	89.1°	67.9°
C9	C13	N6	H22	171.6°	174.3°
C13	C9	H2	H23	114.1°	118.4°
C11	C14	C17	CL18	177.0°	180.0°
C11	C14	C17	C15	4.6°	0.3°
C11	C14	C17	CL19	178.6°	180.0°
C12	C15	C17	C14	3.1°	0.4°
C12	C15	C17	H29	180.0°	179.8°
C12	C15	C17	CL19	179.9°	180.0°
O16	C13	N6	H22	6.3°	5.9°
O16	C13	C9	H2	49.3°	33.0°
O16	C13	C9	H23	67.1°	85.3°
C14	C17	C15	CL19	176.9°	179.7°
C17	C14	C11	H27	175.7°	179.9°
C14	C17	C15	H29	176.9°	179.8°
C15	C17	C14	CL18	178.4°	179.7°
C17	C15	C12	H28	179.1°	180.0°
CL18	C14	C17	CL19	1.6°	0.1°
CL18	C14	C11	H27	1.3°	0.0°
CL19	C17	C15	H29	0.0°	0.1°
H1	C4	C9	H2	32.7°	53.1°
H1	C4	C9	H23	149.1°	171.3°
H1	C4	C10	H25	89.2°	171.7°
H1	C4	C10	H26	30.9°	51.6°
H1	C4	C10	H24	150.8°	68.4°
H25	C10	H26	H24	120.0°	120.0°
H28	C12	C15	H29	0.9°	0.1°

Release date:	2023-06-14
Definition date:	2023-05-08
Last modified:	2023-06-09
Release status:	REL
Processing site:	RCSB
Derived from:	7FXC