95M

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C21	C20	sing	1.53Å	1.52Å
N9	C13	sing	1.32Å	1.38Å	Aromatic
N9	C3	doub	1.30Å	1.31Å	Aromatic
C14	C12	sing	1.38Å	1.41Å	Aromatic
C14	C11	doub	1.33Å	1.27Å	Aromatic
C12	C2	doub	1.33Å	1.31Å	Aromatic
N8	C3	sing	1.39Å	1.38Å
N8	C6	sing	1.35Å	1.40Å
C20	C19	sing	1.53Å	1.61Å
C20	C22	sing	1.53Å	1.51Å
C13	C10	doub	1.33Å	1.34Å	Aromatic
N4	C6	sing	1.35Å	1.40Å
N4	S1	sing	1.66Å	1.65Å
C3	S5	sing	1.71Å	1.72Å	Aromatic
C11	C19	sing	1.51Å	1.46Å
C11	S7	sing	1.76Å	1.75Å	Aromatic
O15	S1	doub	1.42Å	1.43Å
C2	S1	sing	1.76Å	1.71Å
C2	S7	sing	1.76Å	1.68Å	Aromatic
C6	O17	doub	1.22Å	1.23Å
S1	O16	doub	1.42Å	1.43Å
C10	S5	sing	1.76Å	1.71Å	Aromatic
C10	BR18	sing	1.89Å	1.89Å
C14	H1	sing	1.08Å	1.08Å
C13	H2	sing	1.08Å	1.08Å
C12	H3	sing	1.08Å	1.08Å
C19	H4	sing	1.09Å	1.10Å
C19	H5	sing	1.09Å	1.10Å
C20	H6	sing	1.09Å	1.10Å
C21	H7	sing	1.09Å	1.10Å
C21	H8	sing	1.09Å	1.10Å
C21	H9	sing	1.09Å	1.10Å
C22	H10	sing	1.09Å	1.10Å
C22	H11	sing	1.09Å	1.10Å
C22	H12	sing	1.09Å	1.10Å
N4	H13	sing	0.97Å	1.00Å
N8	H14	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C21	C20	C19	111.7°	109.5°
C21	C20	C22	109.8°	109.4°
C21	C20	H6	108.3°	109.5°
C20	C21	H7	109.5°	109.5°
C20	C21	H8	109.5°	109.5°
C20	C21	H9	109.4°	109.5°
C13	N9	C3	110.1°	116.9°
N9	C13	C10	114.8°	114.5°
N9	C13	H2	122.6°	122.8°
N9	C3	N8	120.8°	124.9°
N9	C3	S5	115.2°	110.1°
C12	C14	C11	114.4°	114.9°
C14	C12	C2	113.1°	114.9°
C12	C14	H1	122.8°	122.5°
C14	C12	H3	123.5°	122.5°
C14	C11	C19	133.8°	125.2°
C14	C11	S7	110.2°	109.6°
C11	C14	H1	122.8°	122.5°
C12	C2	S1	124.5°	125.2°
C12	C2	S7	111.3°	109.6°
C2	C12	H3	123.5°	122.6°
C3	N8	C6	124.5°	120.0°
N8	C3	S5	123.8°	125.0°
C3	N8	H14	117.7°	119.9°
N8	C6	N4	117.4°	120.0°
N8	C6	O17	121.7°	120.0°
C6	N8	H14	117.8°	120.0°
C19	C20	C22	111.2°	109.5°
C20	C19	C11	110.2°	109.4°
C20	C19	H4	109.3°	109.5°
C20	C19	H5	109.3°	109.5°
C19	C20	H6	107.3°	109.5°
C22	C20	H6	108.4°	109.5°
C20	C22	H10	109.5°	109.5°
C20	C22	H11	109.4°	109.5°
C20	C22	H12	109.5°	109.5°
C13	C10	S5	111.5°	108.1°
C13	C10	BR18	128.6°	126.0°
C10	C13	H2	122.6°	122.7°
C6	N4	S1	122.5°	120.0°
N4	C6	O17	120.8°	120.0°
C6	N4	H13	118.8°	120.0°
N4	S1	O15	102.2°	106.4°
N4	S1	C2	107.1°	107.2°
N4	S1	O16	116.4°	106.4°
S1	N4	H13	118.8°	120.0°
C3	S5	C10	88.3°	90.3°
C19	C11	S7	116.0°	125.2°
C11	C19	H4	109.3°	109.4°
C11	C19	H5	109.3°	109.5°
C11	S7	C2	91.0°	91.0°
O15	S1	C2	106.5°	106.4°
O15	S1	O16	117.1°	123.2°
S1	C2	S7	124.2°	125.2°
C2	S1	O16	106.9°	106.4°
S5	C10	BR18	119.9°	125.9°
H4	C19	H5	109.5°	109.5°
H7	C21	H8	109.5°	109.4°
H7	C21	H9	109.4°	109.5°
H8	C21	H9	109.5°	109.4°
H10	C22	H11	109.5°	109.4°
H10	C22	H12	109.5°	109.4°
H11	C22	H12	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C21	C20	C19	C22	123.1°	119.9°
C21	C20	C19	H6	118.5°	120.0°
C21	C20	C22	H6	118.2°	120.0°
C21	C20	C19	C11	75.8°	65.0°
C21	C20	C19	H4	164.1°	54.9°
C21	C20	C19	H5	44.3°	175.0°
C20	C21	H7	H8	120.0°	120.0°
C20	C21	H7	H9	120.0°	120.1°
C20	C21	H8	H9	120.0°	120.0°
C21	C20	C22	H10	180.0°	180.0°
C21	C20	C22	H11	60.0°	60.1°
C21	C20	C22	H12	60.0°	60.0°
C13	N9	C3	N8	177.4°	180.0°
N9	C13	C10	H2	180.0°	180.0°
C13	N9	C3	S5	2.3°	0.1°
N9	C13	C10	S5	1.1°	0.0°
N9	C13	C10	BR18	180.0°	179.7°
N9	C3	N8	S5	174.6°	179.9°
N9	C3	N8	C6	156.2°	0.1°
C3	N9	C13	C10	2.2°	0.1°
N9	C3	S5	C10	1.5°	0.0°
C3	N9	C13	H2	177.8°	179.9°
N9	C3	N8	H14	23.8°	180.0°
C12	C14	C11	H1	180.0°	179.9°
C14	C12	C2	H3	180.0°	180.0°
C12	C14	C11	C19	178.3°	179.9°
C12	C14	C11	S7	0.8°	0.1°
C14	C12	C2	S1	179.1°	180.0°
C14	C12	C2	S7	1.1°	0.2°
C11	C14	C12	C2	0.2°	0.1°
C14	C11	C19	C20	22.7°	90.2°
C14	C11	C19	S7	177.3°	179.8°
C14	C11	S7	C2	1.2°	0.2°
C11	C14	C12	H3	179.9°	179.9°
C14	C11	C19	H4	142.8°	149.8°
C14	C11	C19	H5	97.4°	29.8°
C12	C2	S1	N4	88.8°	89.8°
C12	C2	S7	C11	1.3°	0.2°
C12	C2	S1	O15	19.9°	156.7°
C12	C2	S1	S7	177.7°	179.8°
C12	C2	S1	O16	145.8°	23.8°
C2	C12	C14	H1	179.8°	180.0°
C3	N8	C6	H14	180.0°	179.9°
C3	N8	C6	N4	176.5°	179.7°
C3	N8	C6	O17	0.3°	0.0°
N8	C3	S5	C10	176.4°	180.0°
N8	C6	N4	O17	176.8°	179.8°
N8	C6	N4	S1	176.9°	179.7°
C6	N8	C3	S5	18.4°	180.0°
N8	C6	N4	H13	3.1°	0.2°
C19	C20	C22	H6	117.7°	120.0°
C20	C19	C11	H4	120.1°	120.0°
C20	C19	C11	H5	120.1°	120.0°
C20	C19	C11	S7	154.6°	90.0°
C20	C19	H4	H5	119.7°	120.0°
C19	C20	C21	H7	180.0°	180.0°
C19	C20	C21	H8	60.0°	60.0°
C19	C20	C21	H9	60.0°	59.9°
C19	C20	C22	H10	55.9°	60.0°
C19	C20	C22	H11	175.8°	180.0°
C19	C20	C22	H12	64.2°	60.0°
C22	C20	C19	C11	161.1°	175.0°
C22	C20	C19	H4	41.0°	65.0°
C22	C20	C19	H5	78.8°	55.0°
C22	C20	C21	H7	56.2°	60.0°
C22	C20	C21	H8	176.2°	180.0°
C22	C20	C21	H9	63.8°	60.0°
C20	C22	H10	H11	120.0°	120.0°
C20	C22	H10	H12	120.0°	120.1°
C20	C22	H11	H12	120.0°	120.1°
C13	C10	S5	C3	0.2°	0.0°
C13	C10	S5	BR18	179.0°	179.7°
C6	N4	S1	H13	180.0°	180.0°
C6	N4	S1	O15	145.8°	48.5°
C6	N4	S1	C2	102.4°	65.0°
C6	N4	S1	O16	17.0°	178.5°
N4	C6	N8	H14	3.5°	0.3°
N4	S1	O15	C2	112.2°	114.1°
N4	S1	O15	O16	128.3°	123.0°
N4	S1	C2	O16	125.4°	113.5°
N4	S1	C2	S7	93.5°	90.0°
S1	N4	C6	O17	0.1°	0.0°
C3	S5	C10	BR18	178.9°	179.7°
S5	C3	N8	H14	161.6°	0.1°
C19	C11	S7	C2	179.2°	180.0°
C19	C11	C14	H1	1.7°	0.0°
C11	C19	H4	H5	119.7°	120.0°
C11	C19	C20	H6	42.7°	55.0°
C11	S7	C2	S1	179.3°	180.0°
S7	C11	C14	H1	179.2°	179.8°
S7	C11	C19	H4	34.5°	30.0°
S7	C11	C19	H5	85.3°	150.0°
O15	S1	C2	O16	125.9°	133.0°
O15	S1	C2	S7	157.8°	23.5°
O15	S1	N4	H13	34.2°	131.5°
S1	C2	C12	H3	0.9°	0.0°
C2	S1	N4	H13	77.6°	115.0°
S7	C2	S1	O16	31.9°	156.5°
S7	C2	C12	H3	178.9°	179.8°
O17	C6	N4	H13	179.8°	180.0°
O17	C6	N8	H14	179.7°	179.9°
O16	S1	N4	H13	163.0°	1.4°
S5	C10	C13	H2	178.9°	180.0°
BR18	C10	C13	H2	0.0°	0.3°
H1	C14	C12	H3	0.1°	0.0°
H4	C19	C20	H6	77.4°	174.9°
H5	C19	C20	H6	162.8°	65.0°
H6	C20	C21	H7	62.1°	60.0°
H6	C20	C21	H8	57.9°	60.0°
H6	C20	C21	H9	177.9°	179.9°
H6	C20	C22	H10	61.8°	60.0°
H6	C20	C22	H11	58.2°	59.9°
H6	C20	C22	H12	178.2°	NaN°
H7	C21	H8	H9	120.0°	120.0°
H10	C22	H11	H12	120.0°	119.9°

Release date:	2019-01-09
Definition date:	2017-04-03
Last modified:	2019-01-04
Release status:	REL
Processing site:	RCSB
Derived from:	5Q03