95G

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N20	C21	sing	1.32Å	1.37Å	Aromatic
N20	C24	doub	1.30Å	1.30Å	Aromatic
N26	C24	sing	1.39Å	1.40Å
N26	C27	sing	1.35Å	1.40Å
C14	C11	doub	1.38Å	1.38Å	Aromatic
C14	C15	sing	1.38Å	1.39Å	Aromatic
C11	C5	sing	1.39Å	1.39Å	Aromatic
C21	C22	doub	1.33Å	1.33Å	Aromatic
N19	C27	sing	1.35Å	1.39Å
N19	S16	sing	1.66Å	1.65Å
O17	S16	doub	1.42Å	1.43Å
C24	S23	sing	1.71Å	1.73Å	Aromatic
C27	O28	doub	1.22Å	1.22Å
S16	C15	sing	1.76Å	1.76Å
S16	O18	doub	1.42Å	1.43Å
C15	C13	doub	1.38Å	1.39Å	Aromatic
C5	O2	sing	1.36Å	1.40Å
C5	C10	doub	1.39Å	1.40Å	Aromatic
O2	C1	sing	1.36Å	1.37Å
C22	S23	sing	1.76Å	1.73Å	Aromatic
C22	BR25	sing	1.89Å	1.88Å
C9	N4	sing	1.47Å	1.47Å
C13	C10	sing	1.38Å	1.38Å	Aromatic
C1	N4	sing	1.35Å	1.36Å	Aromatic
C1	C3	doub	1.36Å	1.41Å	Aromatic
N4	N8	sing	1.40Å	1.36Å	Aromatic
N8	C6	doub	1.31Å	1.36Å	Aromatic
C3	CL7	sing	1.74Å	1.72Å
C3	C6	sing	1.40Å	1.40Å	Aromatic
C6	CL1	sing	1.74Å	1.71Å
C9	H1	sing	1.09Å	1.10Å
C9	H2	sing	1.09Å	1.10Å
C9	H3	sing	1.09Å	1.10Å
C10	H4	sing	1.08Å	1.08Å
C11	H5	sing	1.08Å	1.08Å
C14	H6	sing	1.08Å	1.08Å
C13	H7	sing	1.08Å	1.08Å
C21	H8	sing	1.08Å	1.08Å
N19	H9	sing	0.97Å	1.00Å
N26	H10	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C21	N20	C24	110.3°	116.9°
N20	C21	C22	115.0°	114.5°
N20	C21	H8	122.5°	122.7°
N20	C24	N26	120.0°	124.9°
N20	C24	S23	115.4°	110.1°
C24	N26	C27	124.5°	120.0°
N26	C24	S23	124.3°	125.0°
C24	N26	H10	117.8°	120.0°
N26	C27	N19	116.9°	120.0°
N26	C27	O28	122.3°	120.0°
C27	N26	H10	117.8°	120.0°
C11	C14	C15	119.5°	120.1°
C14	C11	C5	119.9°	119.9°
C14	C11	H5	120.1°	120.1°
C11	C14	H6	120.3°	119.9°
C14	C15	S16	119.5°	119.9°
C14	C15	C13	121.1°	120.1°
C15	C14	H6	120.2°	120.0°
C11	C5	O2	119.4°	120.1°
C11	C5	C10	120.5°	119.9°
C5	C11	H5	120.1°	120.0°
C21	C22	S23	111.6°	108.1°
C21	C22	BR25	127.8°	126.0°
C22	C21	H8	122.5°	122.7°
C27	N19	S16	127.0°	120.0°
N19	C27	O28	120.8°	120.0°
C27	N19	H9	116.5°	120.0°
N19	S16	O17	105.7°	106.5°
N19	S16	C15	106.3°	107.2°
N19	S16	O18	108.6°	106.4°
S16	N19	H9	116.5°	120.0°
O17	S16	C15	108.2°	106.4°
O17	S16	O18	119.4°	123.2°
C24	S23	C22	87.6°	90.4°
C15	S16	O18	108.0°	106.4°
S16	C15	C13	119.4°	120.0°
C15	C13	C10	119.3°	120.1°
C15	C13	H7	120.3°	119.9°
O2	C5	C10	120.0°	120.0°
C5	O2	C1	117.6°	118.0°
C5	C10	C13	119.7°	119.9°
C5	C10	H4	120.1°	120.0°
O2	C1	N4	120.2°	126.2°
O2	C1	C3	132.7°	126.1°
S23	C22	BR25	120.6°	125.9°
C9	N4	C1	128.7°	126.0°
C9	N4	N8	119.9°	126.0°
N4	C9	H1	109.5°	109.4°
N4	C9	H2	109.5°	109.5°
N4	C9	H3	109.5°	109.5°
C13	C10	H4	120.1°	120.0°
C10	C13	H7	120.3°	120.0°
N4	C1	C3	107.1°	107.6°
C1	N4	N8	111.3°	107.9°
C1	C3	CL7	125.3°	126.1°
C1	C3	C6	105.3°	107.8°
N4	N8	C6	105.8°	108.4°
N8	C6	C3	110.5°	108.2°
N8	C6	CL1	124.2°	125.9°
CL7	C3	C6	129.4°	126.1°
C3	C6	CL1	125.3°	125.9°
H1	C9	H2	109.4°	109.5°
H1	C9	H3	109.5°	109.5°
H2	C9	H3	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C21	N20	C24	N26	177.5°	179.9°
N20	C21	C22	H8	180.0°	179.8°
C21	N20	C24	S23	3.2°	0.2°
N20	C21	C22	S23	1.6°	0.2°
N20	C21	C22	BR25	179.5°	179.8°
N20	C24	N26	S23	173.8°	179.7°
N20	C24	N26	C27	141.6°	0.3°
C24	N20	C21	C22	3.1°	0.0°
N20	C24	S23	C22	2.0°	0.3°
C24	N20	C21	H8	176.9°	179.8°
N20	C24	N26	H10	38.4°	179.6°
C24	N26	C27	H10	180.0°	179.9°
C24	N26	C27	N19	175.8°	180.0°
C24	N26	C27	O28	5.2°	0.1°
N26	C24	S23	C22	176.1°	180.0°
N26	C27	N19	O28	179.0°	180.0°
N26	C27	N19	S16	179.9°	179.9°
C27	N26	C24	S23	32.2°	180.0°
N26	C27	N19	H9	0.1°	0.0°
C11	C14	C15	H6	180.0°	179.9°
C14	C11	C5	H5	180.0°	180.0°
C11	C14	C15	S16	179.9°	180.0°
C11	C14	C15	C13	0.4°	0.2°
C14	C11	C5	O2	179.8°	180.0°
C14	C11	C5	C10	1.1°	0.2°
C15	C14	C11	C5	0.9°	0.0°
C14	C15	S16	N19	81.5°	89.8°
C14	C15	S16	O17	31.6°	23.8°
C14	C15	S16	C13	179.8°	179.8°
C14	C15	S16	O18	162.1°	156.7°
C14	C15	C13	C10	0.0°	0.3°
C15	C14	C11	H5	179.1°	179.9°
C14	C15	C13	H7	180.0°	180.0°
C11	C5	O2	C10	178.7°	179.8°
C11	C5	O2	C1	126.8°	0.2°
C11	C5	C10	C13	0.7°	0.2°
C11	C5	C10	H4	179.3°	179.7°
C5	C11	C14	H6	179.1°	180.0°
C21	C22	S23	C24	0.2°	0.3°
C21	C22	S23	BR25	179.0°	179.9°
C27	N19	S16	H9	180.0°	179.9°
C27	N19	S16	O17	159.1°	48.5°
C27	N19	S16	C15	86.1°	65.0°
C27	N19	S16	O18	29.9°	178.6°
N19	C27	N26	H10	4.2°	0.0°
N19	S16	O17	C15	113.5°	114.1°
N19	S16	O17	O18	122.5°	123.0°
S16	N19	C27	O28	1.0°	0.0°
N19	S16	C15	O18	116.4°	113.5°
N19	S16	C15	C13	98.2°	90.0°
O17	S16	C15	O18	130.5°	132.9°
O17	S16	C15	C13	148.7°	156.4°
O17	S16	N19	H9	20.9°	131.4°
C24	S23	C22	BR25	178.8°	179.8°
S23	C24	N26	H10	147.8°	0.1°
O28	C27	N19	H9	178.9°	179.9°
O28	C27	N26	H10	174.8°	180.0°
S16	C15	C13	C10	179.8°	180.0°
S16	C15	C14	H6	0.2°	0.1°
S16	C15	C13	H7	0.2°	0.3°
C15	S16	N19	H9	93.9°	115.0°
O18	S16	C15	C13	18.2°	23.5°
O18	S16	N19	H9	150.1°	1.5°
C15	C13	C10	C5	0.2°	0.0°
C15	C13	C10	H7	180.0°	179.7°
C15	C13	C10	H4	179.9°	180.0°
C13	C15	C14	H6	179.6°	179.7°
O2	C5	C10	C13	179.4°	180.0°
C5	O2	C1	N4	80.8°	90.0°
C5	O2	C1	C3	99.2°	89.8°
O2	C5	C10	H4	0.6°	0.0°
O2	C5	C11	H5	0.2°	0.0°
C10	C5	O2	C1	51.9°	180.0°
C5	C10	C13	H4	180.0°	179.9°
C10	C5	C11	H5	178.9°	179.7°
C5	C10	C13	H7	179.8°	179.8°
O2	C1	N4	C9	0.2°	0.1°
O2	C1	N4	C3	180.0°	179.9°
O2	C1	N4	N8	179.8°	180.0°
O2	C1	C3	CL7	0.0°	0.1°
O2	C1	C3	C6	179.9°	179.8°
S23	C22	C21	H8	178.4°	180.0°
BR25	C22	C21	H8	0.5°	0.0°
C9	N4	C1	N8	180.0°	179.9°
C9	N4	C1	C3	179.8°	179.9°
C9	N4	N8	C6	179.7°	179.8°
N4	C9	H1	H2	120.0°	120.0°
N4	C9	H1	H3	120.0°	120.0°
N4	C9	H2	H3	120.0°	120.0°
C1	N4	N8	C6	0.2°	0.3°
N4	C1	C3	CL7	180.0°	180.0°
N4	C1	C3	C6	0.0°	0.1°
C1	N4	C9	H1	180.0°	90.1°
C1	N4	C9	H2	60.1°	149.9°
C1	N4	C9	H3	59.9°	30.0°
C3	C1	N4	N8	0.2°	0.1°
C1	C3	C6	N8	0.1°	0.2°
C1	C3	CL7	C6	179.9°	179.9°
C1	C3	C6	CL1	179.5°	180.0°
N4	N8	C6	C3	0.2°	0.3°
N4	N8	C6	CL1	179.4°	179.9°
N8	N4	C9	H1	0.0°	89.9°
N8	N4	C9	H2	120.0°	30.1°
N8	N4	C9	H3	120.0°	150.1°
N8	C6	C3	CL7	179.8°	179.9°
N8	C6	C3	CL1	179.6°	179.8°
CL7	C3	C6	CL1	0.6°	0.1°
H1	C9	H2	H3	120.0°	120.0°
H4	C10	C13	H7	0.1°	0.3°
H5	C11	C14	H6	0.9°	0.0°

Release date:	2019-01-09
Definition date:	2017-04-03
Last modified:	2019-01-04
Release status:	REL
Processing site:	RCSB
Derived from:	5Q01