E38

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N1	C2	sing	1.37Å	1.34Å	Aromatic
N1	C5	sing	1.39Å	1.33Å	Aromatic
S10	C2	sing	1.76Å	1.79Å
C2	N3	doub	1.31Å	1.36Å	Aromatic
N3	C4	sing	1.36Å	1.32Å	Aromatic
C5	C4	doub	1.40Å	1.38Å	Aromatic
C4	C9	sing	1.40Å	1.38Å	Aromatic
C6	C5	sing	1.39Å	1.41Å	Aromatic
C6	C7	doub	1.38Å	1.40Å	Aromatic
C6	H6	sing	1.08Å	1.08Å
C7	C8	sing	1.39Å	1.43Å	Aromatic
C7	H7	sing	1.08Å	1.08Å
C8	C9	doub	1.38Å	1.38Å	Aromatic
C8	BR14	sing	1.89Å	1.90Å
C9	H9	sing	1.08Å	1.08Å
S10	C11	sing	1.81Å	1.86Å
C11	C12	sing	1.51Å	1.53Å
C11	H11	sing	1.09Å	1.10Å
C11	H11A	sing	1.09Å	1.10Å
O13	C12	doub	1.21Å	1.28Å
C12	C15	sing	1.47Å	1.56Å
C15	C20	doub	1.40Å	1.40Å	Aromatic
C15	C16	sing	1.40Å	1.41Å	Aromatic
C16	C17	doub	1.38Å	1.34Å	Aromatic
C16	H16	sing	1.08Å	1.08Å
C17	C18	sing	1.39Å	1.39Å	Aromatic
C17	S21	sing	1.76Å	1.81Å
C19	C18	doub	1.39Å	1.41Å	Aromatic
C18	CL23	sing	1.74Å	1.66Å
C20	C19	sing	1.38Å	1.35Å	Aromatic
C19	H19	sing	1.08Å	1.08Å
C20	H20	sing	1.08Å	1.08Å
N25	S21	sing	1.66Å	1.62Å
S21	O22	doub	1.42Å	1.50Å
S21	O24	doub	1.42Å	1.45Å
N25	HN25	sing	0.97Å	1.00Å
N25	HN2A	sing	0.97Å	1.00Å
N1	HN1	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	N1	C5	105.3°	107.2°
N1	C2	S10	126.0°	125.1°
N1	C2	N3	111.9°	109.9°
C2	N1	HN1	127.4°	126.4°
N1	C5	C4	108.6°	106.2°
N1	C5	C6	128.5°	133.9°
C5	N1	HN1	127.4°	126.4°
S10	C2	N3	122.1°	125.0°
C2	S10	C11	98.4°	100.0°
C2	N3	C4	105.4°	109.6°
N3	C4	C5	108.9°	107.2°
N3	C4	C9	128.0°	133.3°
C5	C4	C9	123.1°	119.5°
C4	C5	C6	122.9°	120.0°
C4	C9	C8	113.7°	119.8°
C4	C9	H9	123.2°	120.2°
C5	C6	C7	116.2°	119.8°
C5	C6	H6	121.9°	120.1°
C7	C6	H6	121.9°	120.1°
C6	C7	C8	117.6°	120.5°
C6	C7	H7	121.2°	119.8°
C8	C7	H7	121.2°	119.8°
C7	C8	C9	126.5°	120.4°
C7	C8	BR14	123.4°	119.8°
C9	C8	BR14	110.1°	119.8°
C8	C9	H9	123.1°	120.1°
S10	C11	C12	117.0°	109.4°
S10	C11	H11	107.1°	109.5°
S10	C11	H11A	107.0°	109.5°
C12	C11	H11	107.0°	109.4°
C12	C11	H11A	107.0°	109.5°
C11	C12	O13	122.3°	120.1°
C11	C12	C15	117.8°	119.9°
H11	C11	H11A	111.8°	109.5°
O13	C12	C15	119.8°	120.0°
C12	C15	C20	123.6°	120.2°
C12	C15	C16	119.2°	120.1°
C20	C15	C16	117.0°	119.7°
C15	C20	C19	121.9°	119.8°
C15	C20	H20	119.0°	120.1°
C15	C16	C17	121.3°	119.8°
C15	C16	H16	119.4°	120.1°
C17	C16	H16	119.3°	120.0°
C16	C17	C18	121.1°	120.2°
C16	C17	S21	118.8°	119.9°
C18	C17	S21	119.8°	119.9°
C17	C18	C19	118.4°	120.3°
C17	C18	CL23	124.0°	119.9°
C17	S21	N25	109.1°	107.2°
C17	S21	O22	103.9°	106.4°
C17	S21	O24	106.7°	106.4°
C19	C18	CL23	117.6°	119.8°
C18	C19	C20	120.2°	120.2°
C18	C19	H19	119.9°	119.9°
C20	C19	H19	119.9°	119.9°
C19	C20	H20	119.0°	120.1°
N25	S21	O22	109.3°	106.4°
N25	S21	O24	111.3°	106.4°
S21	N25	HN25	109.5°	119.9°
S21	N25	HN2A	109.4°	120.1°
O22	S21	O24	116.0°	123.1°
HN25	N25	HN2A	109.5°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	N1	C5	HN1	180.0°	179.8°
N1	C2	S10	N3	178.8°	179.9°
N1	C2	N3	C4	1.2°	0.0°
C2	N1	C5	C4	1.1°	0.0°
C2	N1	C5	C6	179.2°	180.0°
N1	C2	S10	C11	176.6°	180.0°
C5	N1	C2	S10	178.9°	180.0°
C5	N1	C2	N3	0.0°	0.0°
N1	C5	C4	N3	1.9°	0.0°
N1	C5	C4	C6	179.8°	180.0°
N1	C5	C4	C9	178.2°	180.0°
N1	C5	C6	C7	180.0°	180.0°
N1	C5	C6	H6	0.0°	0.0°
S10	C2	N3	C4	177.8°	180.0°
C2	S10	C11	C12	56.5°	180.0°
C2	S10	C11	H11	176.5°	60.1°
C2	S10	C11	H11A	63.5°	60.0°
S10	C2	N1	HN1	1.2°	0.2°
C2	N3	C4	C5	1.8°	0.0°
C2	N3	C4	C9	178.2°	180.0°
N3	C2	S10	C11	2.2°	0.0°
N3	C2	N1	HN1	179.9°	179.7°
N3	C4	C5	C9	179.9°	180.0°
N3	C4	C5	C6	178.3°	180.0°
N3	C4	C9	C8	176.9°	180.0°
N3	C4	C9	H9	3.1°	0.0°
C4	C5	C6	C7	0.3°	0.0°
C4	C5	C6	H6	179.7°	180.0°
C5	C4	C9	C8	3.0°	0.0°
C5	C4	C9	H9	177.0°	180.0°
C4	C5	N1	HN1	178.9°	179.8°
C9	C4	C5	C6	1.6°	0.0°
C4	C9	C8	C7	2.8°	0.0°
C4	C9	C8	H9	180.0°	180.0°
C4	C9	C8	BR14	177.4°	180.0°
C5	C6	C7	H6	180.0°	180.0°
C5	C6	C7	C8	0.5°	0.0°
C5	C6	C7	H7	179.5°	180.0°
C6	C5	N1	HN1	0.8°	0.2°
C6	C7	C8	H7	180.0°	180.0°
C6	C7	C8	C9	1.2°	0.0°
C6	C7	C8	BR14	179.1°	180.0°
H6	C6	C7	C8	179.5°	180.0°
H6	C6	C7	H7	0.5°	0.0°
C7	C8	C9	BR14	179.8°	180.0°
C7	C8	C9	H9	177.2°	180.0°
H7	C7	C8	C9	178.8°	180.0°
H7	C7	C8	BR14	0.9°	0.0°
BR14	C8	C9	H9	2.6°	0.0°
S10	C11	C12	H11	120.0°	120.0°
S10	C11	C12	H11A	120.0°	120.0°
S10	C11	H11	H11A	116.9°	120.0°
S10	C11	C12	O13	39.1°	0.0°
S10	C11	C12	C15	139.4°	180.0°
C12	C11	H11	H11A	116.9°	120.0°
C11	C12	O13	C15	178.5°	180.0°
C11	C12	C15	C20	141.2°	0.0°
C11	C12	C15	C16	43.7°	179.7°
H11	C11	C12	O13	80.9°	120.0°
H11	C11	C12	C15	100.6°	60.0°
H11A	C11	C12	O13	159.1°	120.0°
H11A	C11	C12	C15	19.4°	60.0°
O13	C12	C15	C20	37.3°	180.0°
O13	C12	C15	C16	137.7°	0.2°
C12	C15	C20	C16	175.1°	179.7°
C12	C15	C16	C17	178.4°	180.0°
C12	C15	C16	H16	1.6°	0.0°
C12	C15	C20	C19	177.4°	179.8°
C12	C15	C20	H20	2.6°	0.0°
C20	C15	C16	C17	3.0°	0.2°
C20	C15	C16	H16	177.0°	179.7°
C15	C20	C19	C18	2.2°	0.5°
C15	C20	C19	H20	180.0°	179.7°
C15	C20	C19	H19	177.8°	179.8°
C15	C16	C17	H16	180.0°	180.0°
C15	C16	C17	C18	3.7°	0.0°
C15	C16	C17	S21	176.8°	180.0°
C16	C15	C20	C19	2.3°	0.5°
C16	C15	C20	H20	177.7°	179.7°
C16	C17	C18	S21	173.0°	179.9°
C16	C17	C18	C19	3.5°	0.0°
C16	C17	C18	CL23	177.7°	180.0°
C16	C17	S21	N25	6.9°	115.0°
C16	C17	S21	O22	109.6°	131.4°
C16	C17	S21	O24	127.4°	1.5°
H16	C16	C17	C18	176.3°	180.0°
H16	C16	C17	S21	3.2°	0.0°
C17	C18	C19	CL23	178.9°	180.0°
C17	C18	C19	C20	2.7°	0.2°
C17	C18	C19	H19	177.3°	180.0°
C18	C17	S21	N25	179.9°	65.1°
C18	C17	S21	O22	63.6°	48.5°
C18	C17	S21	O24	59.5°	178.6°
S21	C17	C18	C19	176.4°	180.0°
S21	C17	C18	CL23	4.8°	0.0°
C17	S21	N25	O22	113.0°	113.5°
C17	S21	N25	O24	117.5°	113.6°
C17	S21	O22	O24	116.7°	122.9°
C17	S21	N25	HN25	180.0°	0.0°
C17	S21	N25	HN2A	60.0°	180.0°
C18	C19	C20	H19	180.0°	179.7°
C18	C19	C20	H20	177.8°	179.7°
CL23	C18	C19	C20	178.5°	179.8°
CL23	C18	C19	H19	1.6°	0.0°
H19	C19	C20	H20	2.2°	0.0°
N25	S21	O22	O24	126.9°	122.9°
S21	N25	HN25	HN2A	120.0°	180.0°
O22	S21	N25	HN25	67.0°	113.5°
O22	S21	N25	HN2A	53.0°	66.4°
O24	S21	N25	HN25	62.5°	113.6°
O24	S21	N25	HN2A	177.5°	66.4°

Definition date:	2010-03-22
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	3M96