96G

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C23	C20	doub	1.38Å	1.39Å	Aromatic
C23	C22	sing	1.39Å	1.40Å	Aromatic
O25	C22	sing	1.36Å	1.38Å
O25	C26	sing	1.43Å	1.45Å
C20	C17	sing	1.40Å	1.39Å	Aromatic
C22	C24	doub	1.39Å	1.38Å	Aromatic
BR21	C11	sing	1.89Å	1.87Å
C17	C9	sing	1.48Å	1.47Å
C17	C19	doub	1.40Å	1.40Å	Aromatic
C24	C19	sing	1.38Å	1.38Å	Aromatic
C13	C9	doub	1.35Å	1.38Å	Aromatic
C13	C12	sing	1.38Å	1.48Å	Aromatic
C11	S5	sing	1.76Å	1.70Å	Aromatic
C11	C14	doub	1.33Å	1.34Å	Aromatic
C9	S6	sing	1.76Å	1.73Å	Aromatic
S5	C3	sing	1.71Å	1.73Å	Aromatic
C12	C2	doub	1.33Å	1.40Å	Aromatic
C14	N10	sing	1.32Å	1.37Å	Aromatic
O18	C7	doub	1.22Å	1.23Å
C3	N10	doub	1.30Å	1.30Å	Aromatic
C3	N8	sing	1.39Å	1.37Å
S6	C2	sing	1.76Å	1.66Å	Aromatic
C2	S1	sing	1.76Å	1.74Å
C7	N8	sing	1.35Å	1.39Å
C7	N4	sing	1.35Å	1.37Å
O16	S1	doub	1.42Å	1.43Å
S1	N4	sing	1.66Å	1.62Å
S1	O15	doub	1.42Å	1.42Å
C14	H1	sing	1.08Å	1.08Å
C13	H2	sing	1.08Å	1.08Å
C12	H3	sing	1.08Å	1.08Å
C19	H4	sing	1.08Å	1.08Å
C20	H5	sing	1.08Å	1.08Å
C23	H6	sing	1.08Å	1.08Å
C24	H7	sing	1.08Å	1.08Å
C26	H8	sing	1.09Å	1.10Å
C26	H9	sing	1.09Å	1.10Å
C26	H10	sing	1.09Å	1.10Å
N4	H11	sing	0.97Å	1.00Å
N8	H12	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C20	C23	C22	119.8°	120.1°
C23	C20	C17	120.5°	119.9°
C23	C20	H5	119.8°	120.0°
C20	C23	H6	120.1°	120.0°
C23	C22	O25	124.1°	119.9°
C23	C22	C24	120.1°	120.2°
C22	C23	H6	120.1°	119.9°
C22	O25	C26	117.8°	117.0°
O25	C22	C24	115.9°	119.9°
O25	C26	H8	109.5°	109.5°
O25	C26	H9	109.5°	109.5°
O25	C26	H10	109.5°	109.5°
C20	C17	C9	121.4°	120.1°
C20	C17	C19	118.6°	119.9°
C17	C20	H5	119.7°	120.1°
C22	C24	C19	119.8°	120.1°
C22	C24	H7	120.1°	120.0°
BR21	C11	S5	120.0°	126.0°
BR21	C11	C14	128.2°	126.0°
C9	C17	C19	120.0°	120.1°
C17	C9	C13	130.1°	125.3°
C17	C9	S6	120.0°	125.3°
C17	C19	C24	121.3°	119.8°
C17	C19	H4	119.4°	120.1°
C24	C19	H4	119.3°	120.1°
C19	C24	H7	120.1°	119.9°
C9	C13	C12	112.2°	114.7°
C13	C9	S6	110.0°	109.4°
C9	C13	H2	123.9°	122.6°
C13	C12	C2	111.0°	115.1°
C12	C13	H2	123.9°	122.6°
C13	C12	H3	124.5°	122.4°
S5	C11	C14	111.9°	108.0°
C11	S5	C3	87.8°	90.4°
C11	C14	N10	115.0°	114.6°
C11	C14	H1	122.5°	122.7°
C9	S6	C2	95.0°	91.0°
S5	C3	N10	115.6°	110.1°
S5	C3	N8	123.5°	125.0°
C12	C2	S6	111.8°	109.7°
C12	C2	S1	129.5°	125.2°
C2	C12	H3	124.5°	122.5°
C14	N10	C3	109.7°	116.9°
N10	C14	H1	122.5°	122.7°
O18	C7	N8	124.4°	120.0°
O18	C7	N4	119.3°	120.0°
N10	C3	N8	120.8°	124.9°
C3	N8	C7	124.8°	120.0°
C3	N8	H12	117.6°	120.0°
S6	C2	S1	118.6°	125.1°
C2	S1	O16	106.7°	106.4°
C2	S1	N4	115.3°	107.2°
C2	S1	O15	107.1°	106.4°
N8	C7	N4	116.3°	120.0°
C7	N8	H12	117.6°	120.0°
C7	N4	S1	121.9°	120.0°
C7	N4	H11	119.1°	120.0°
O16	S1	N4	103.9°	106.4°
O16	S1	O15	119.6°	123.2°
N4	S1	O15	104.7°	106.4°
S1	N4	H11	119.0°	120.0°
H8	C26	H9	109.5°	109.5°
H8	C26	H10	109.5°	109.4°
H9	C26	H10	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C20	C23	C22	H6	180.0°	179.9°
C20	C23	C22	O25	179.8°	180.0°
C23	C20	C17	H5	180.0°	180.0°
C20	C23	C22	C24	0.1°	0.2°
C23	C20	C17	C9	179.3°	180.0°
C23	C20	C17	C19	0.6°	0.3°
C23	C22	O25	C24	179.9°	179.8°
C23	C22	O25	C26	159.5°	0.3°
C22	C23	C20	C17	0.3°	0.1°
C23	C22	C24	C19	0.3°	0.2°
C22	C23	C20	H5	179.7°	179.9°
C23	C22	C24	H7	179.7°	180.0°
O25	C22	C24	C19	179.6°	180.0°
O25	C22	C23	H6	0.2°	0.0°
O25	C22	C24	H7	0.4°	0.3°
C22	O25	C26	H8	180.0°	180.0°
C22	O25	C26	H9	60.0°	60.0°
C22	O25	C26	H10	60.0°	60.0°
C26	O25	C22	C24	20.4°	180.0°
O25	C26	H8	H9	120.0°	120.0°
O25	C26	H8	H10	120.0°	120.0°
O25	C26	H9	H10	120.0°	120.1°
C20	C17	C9	C19	178.7°	179.7°
C20	C17	C19	C24	0.8°	0.3°
C20	C17	C9	C13	1.3°	0.6°
C20	C17	C9	S6	179.8°	179.7°
C20	C17	C19	H4	179.2°	179.7°
C17	C20	C23	H6	179.7°	180.0°
C22	C24	C19	C17	0.7°	0.0°
C22	C24	C19	H7	180.0°	179.7°
C22	C24	C19	H4	179.4°	180.0°
C24	C22	C23	H6	179.9°	179.7°
BR21	C11	S5	C14	178.9°	179.7°
BR21	C11	S5	C3	179.6°	180.0°
BR21	C11	C14	N10	179.6°	179.8°
BR21	C11	C14	H1	0.4°	0.3°
C9	C17	C19	C24	179.5°	180.0°
C17	C9	C13	S6	178.6°	179.7°
C17	C9	C13	C12	179.0°	179.7°
C17	C9	S6	C2	178.2°	179.7°
C17	C9	C13	H2	1.0°	0.2°
C9	C17	C19	H4	0.5°	0.0°
C9	C17	C20	H5	0.7°	0.0°
C17	C19	C24	H4	180.0°	180.0°
C19	C17	C9	C13	177.4°	179.7°
C19	C17	C9	S6	1.1°	0.1°
C19	C17	C20	H5	179.4°	179.7°
C17	C19	C24	H7	179.3°	179.7°
C9	C13	C12	H2	180.0°	179.9°
C9	C13	C12	C2	1.5°	0.0°
C13	C9	S6	C2	0.6°	0.0°
C9	C13	C12	H3	178.5°	180.0°
C12	C13	C9	S6	0.4°	0.0°
C13	C12	C2	H3	180.0°	180.0°
C13	C12	C2	S6	1.9°	0.0°
C13	C12	C2	S1	178.8°	180.0°
S5	C11	C14	N10	0.8°	0.5°
C11	S5	C3	N10	2.1°	0.1°
C11	S5	C3	N8	177.4°	179.8°
S5	C11	C14	H1	179.2°	180.0°
C14	C11	S5	C3	1.6°	0.3°
C11	C14	N10	H1	180.0°	179.5°
C11	C14	N10	C3	0.8°	0.5°
C9	S6	C2	C12	1.4°	0.0°
C9	S6	C2	S1	178.8°	180.0°
S6	C9	C13	H2	179.6°	179.9°
S5	C3	N10	C14	2.0°	0.2°
S5	C3	N10	N8	175.4°	179.8°
S5	C3	N8	C7	17.5°	0.3°
S5	C3	N8	H12	162.5°	179.7°
C12	C2	S6	S1	177.3°	180.0°
C12	C2	S1	O16	16.8°	23.5°
C12	C2	S1	N4	98.0°	90.0°
C12	C2	S1	O15	146.0°	156.4°
C2	C12	C13	H2	178.5°	179.9°
C14	N10	C3	N8	177.4°	180.0°
O18	C7	N8	C3	2.9°	0.3°
O18	C7	N8	N4	179.1°	179.7°
O18	C7	N4	S1	2.3°	0.4°
O18	C7	N4	H11	177.7°	179.7°
O18	C7	N8	H12	177.1°	179.7°
N10	C3	N8	C7	167.5°	180.0°
C3	N10	C14	H1	179.2°	180.0°
N10	C3	N8	H12	12.5°	0.0°
C3	N8	C7	H12	180.0°	180.0°
C3	N8	C7	N4	178.0°	180.0°
S6	C2	S1	O16	160.0°	156.5°
S6	C2	S1	N4	85.2°	90.0°
S6	C2	S1	O15	30.8°	23.5°
S6	C2	C12	H3	178.1°	180.0°
C2	S1	N4	C7	53.7°	65.1°
C2	S1	O16	N4	122.3°	114.0°
C2	S1	O16	O15	121.6°	123.0°
C2	S1	N4	O15	117.4°	113.6°
S1	C2	C12	H3	1.2°	0.0°
C2	S1	N4	H11	126.3°	115.0°
N8	C7	N4	S1	178.5°	180.0°
N8	C7	N4	H11	1.5°	0.1°
C7	N4	S1	O16	62.7°	178.6°
C7	N4	S1	H11	180.0°	179.9°
C7	N4	S1	O15	171.1°	48.5°
N4	C7	N8	H12	2.0°	0.0°
O16	S1	N4	O15	126.2°	132.9°
O16	S1	N4	H11	117.3°	1.5°
O15	S1	N4	H11	8.9°	131.4°
H2	C13	C12	H3	1.5°	0.1°
H4	C19	C24	H7	0.7°	0.3°
H5	C20	C23	H6	0.3°	0.0°
H8	C26	H9	H10	120.0°	120.0°

Release date:	2019-01-09
Definition date:	2017-04-03
Last modified:	2019-01-04
Release status:	REL
Processing site:	RCSB
Derived from:	5Q0C