E02

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C5	N1	sing	1.38Å	1.40Å	Aromatic
N1	C2	sing	1.36Å	1.45Å	Aromatic
N1	C10	sing	1.47Å	1.50Å
N3	C2	doub	1.30Å	1.31Å	Aromatic
C2	H2	sing	1.08Å	1.08Å
C4	N3	sing	1.36Å	1.40Å	Aromatic
C9	C4	doub	1.40Å	1.46Å	Aromatic
C4	C5	sing	1.41Å	1.34Å	Aromatic
C6	C5	doub	1.39Å	1.47Å	Aromatic
C7	C6	sing	1.38Å	1.36Å	Aromatic
C6	H6	sing	1.08Å	1.08Å
C8	C7	doub	1.39Å	1.50Å	Aromatic
C7	H7	sing	1.08Å	1.08Å
C8	C9	sing	1.37Å	1.35Å	Aromatic
C8	H8	sing	1.08Å	1.08Å
C9	H9	sing	1.08Å	1.08Å
C10	C11	sing	1.51Å	1.48Å
C10	H10	sing	1.09Å	1.10Å
C10	H10A	sing	1.09Å	1.10Å
O12	C11	doub	1.21Å	1.28Å
C11	C13	sing	1.47Å	1.57Å
C13	C18	doub	1.40Å	1.37Å	Aromatic
C13	C14	sing	1.40Å	1.45Å	Aromatic
C14	C15	doub	1.38Å	1.35Å	Aromatic
C14	H14	sing	1.08Å	1.08Å
C15	C16	sing	1.39Å	1.43Å	Aromatic
C15	S19	sing	1.76Å	1.86Å
C17	C16	doub	1.39Å	1.35Å	Aromatic
C16	CL21	sing	1.74Å	1.71Å
C18	C17	sing	1.38Å	1.43Å	Aromatic
C17	H17	sing	1.08Å	1.08Å
C18	H18	sing	1.08Å	1.08Å
N23	S19	sing	1.66Å	1.64Å
O22	S19	doub	1.42Å	1.51Å
S19	O20	doub	1.42Å	1.50Å
N23	HN23	sing	0.97Å	1.00Å
N23	HN2A	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C5	N1	C2	103.5°	107.3°
C5	N1	C10	132.1°	126.4°
N1	C5	C4	108.1°	106.0°
N1	C5	C6	132.4°	134.1°
C2	N1	C10	124.3°	126.4°
N1	C2	N3	111.3°	110.1°
N1	C2	H2	124.4°	124.9°
N1	C10	C11	114.6°	109.5°
N1	C10	H10	107.8°	109.4°
N1	C10	H10A	107.8°	109.5°
N3	C2	H2	124.3°	125.0°
C2	N3	C4	105.7°	109.7°
N3	C4	C9	125.7°	133.6°
N3	C4	C5	111.4°	106.9°
C9	C4	C5	122.9°	119.5°
C4	C9	C8	118.7°	119.9°
C4	C9	H9	120.7°	120.1°
C4	C5	C6	119.5°	119.8°
C5	C6	C7	119.2°	119.7°
C5	C6	H6	120.4°	120.2°
C7	C6	H6	120.4°	120.1°
C6	C7	C8	120.3°	120.5°
C6	C7	H7	119.8°	119.8°
C8	C7	H7	119.8°	119.7°
C7	C8	C9	119.4°	120.7°
C7	C8	H8	120.3°	119.7°
C9	C8	H8	120.3°	119.6°
C8	C9	H9	120.6°	120.1°
C11	C10	H10	107.8°	109.5°
C11	C10	H10A	107.8°	109.5°
C10	C11	O12	117.2°	120.0°
C10	C11	C13	127.8°	120.0°
H10	C10	H10A	111.1°	109.5°
O12	C11	C13	115.0°	120.0°
C11	C13	C18	123.2°	120.2°
C11	C13	C14	119.7°	120.2°
C18	C13	C14	116.8°	119.7°
C13	C18	C17	123.1°	119.9°
C13	C18	H18	118.4°	120.1°
C13	C14	C15	120.3°	119.9°
C13	C14	H14	119.9°	120.0°
C15	C14	H14	119.9°	120.1°
C14	C15	C16	121.0°	120.2°
C14	C15	S19	118.7°	119.9°
C16	C15	S19	119.7°	119.9°
C15	C16	C17	120.1°	120.3°
C15	C16	CL21	119.8°	119.8°
C15	S19	N23	106.9°	107.2°
C15	S19	O22	105.0°	106.4°
C15	S19	O20	106.5°	106.4°
C17	C16	CL21	119.9°	119.9°
C16	C17	C18	118.4°	120.2°
C16	C17	H17	120.8°	120.0°
C18	C17	H17	120.8°	119.9°
C17	C18	H18	118.5°	120.0°
N23	S19	O22	110.0°	106.4°
N23	S19	O20	110.9°	106.4°
S19	N23	HN23	109.5°	119.9°
S19	N23	HN2A	109.5°	120.0°
O22	S19	O20	116.8°	123.1°
HN23	N23	HN2A	109.5°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C5	N1	C2	C10	177.6°	179.7°
C5	N1	C2	N3	1.1°	0.3°
C5	N1	C2	H2	179.0°	179.8°
N1	C5	C4	N3	0.2°	0.4°
N1	C5	C4	C9	179.3°	179.8°
N1	C5	C4	C6	179.0°	179.6°
N1	C5	C6	C7	179.3°	179.5°
N1	C5	C6	H6	0.7°	0.6°
C5	N1	C10	C11	32.7°	84.7°
C5	N1	C10	H10	87.4°	155.3°
C5	N1	C10	H10A	152.7°	35.3°
N1	C2	N3	H2	180.0°	179.9°
N1	C2	N3	C4	1.2°	0.0°
C2	N1	C5	C4	0.5°	0.4°
C2	N1	C5	C6	178.3°	179.9°
C2	N1	C10	C11	150.5°	94.9°
C2	N1	C10	H10	89.5°	25.1°
C2	N1	C10	H10A	30.5°	145.0°
C10	N1	C2	N3	176.5°	180.0°
C10	N1	C2	H2	3.4°	0.1°
C10	N1	C5	C4	176.8°	179.9°
C10	N1	C5	C6	4.4°	0.4°
N1	C10	C11	H10	120.0°	120.0°
N1	C10	C11	H10A	120.0°	120.0°
N1	C10	H10	H10A	117.9°	120.0°
N1	C10	C11	O12	39.1°	0.0°
N1	C10	C11	C13	140.1°	180.0°
C2	N3	C4	C9	178.6°	180.0°
C2	N3	C4	C5	0.9°	0.2°
H2	C2	N3	C4	178.8°	179.9°
N3	C4	C9	C5	179.5°	179.7°
N3	C4	C5	C6	179.2°	180.0°
N3	C4	C9	C8	179.7°	179.9°
N3	C4	C9	H9	0.3°	0.3°
C9	C4	C5	C6	0.4°	0.2°
C4	C9	C8	C7	0.6°	0.4°
C4	C9	C8	H9	180.0°	179.6°
C4	C9	C8	H8	179.4°	179.8°
C4	C5	C6	C7	0.6°	0.0°
C4	C5	C6	H6	179.4°	180.0°
C5	C4	C9	C8	0.2°	0.4°
C5	C4	C9	H9	179.8°	180.0°
C5	C6	C7	H6	180.0°	179.9°
C5	C6	C7	C8	0.2°	0.0°
C5	C6	C7	H7	179.8°	180.0°
C6	C7	C8	H7	180.0°	180.0°
C6	C7	C8	C9	0.4°	0.2°
C6	C7	C8	H8	179.6°	180.0°
H6	C6	C7	C8	179.8°	179.9°
H6	C6	C7	H7	0.3°	0.1°
C7	C8	C9	H8	180.0°	179.8°
C7	C8	C9	H9	179.4°	179.9°
H7	C7	C8	C9	179.6°	179.8°
H7	C7	C8	H8	0.4°	0.0°
H8	C8	C9	H9	0.6°	0.2°
C11	C10	H10	H10A	117.9°	120.0°
C10	C11	O12	C13	179.3°	180.0°
C10	C11	C13	C18	127.6°	0.0°
C10	C11	C13	C14	58.4°	179.7°
H10	C10	C11	O12	80.9°	120.0°
H10	C10	C11	C13	99.9°	60.0°
H10A	C10	C11	O12	159.1°	120.0°
H10A	C10	C11	C13	20.1°	60.0°
O12	C11	C13	C18	51.6°	180.0°
O12	C11	C13	C14	122.4°	0.3°
C11	C13	C18	C14	174.2°	179.7°
C11	C13	C14	C15	179.0°	180.0°
C11	C13	C14	H14	1.0°	0.0°
C11	C13	C18	C17	177.4°	179.8°
C11	C13	C18	H18	2.6°	0.1°
C18	C13	C14	C15	4.7°	0.3°
C18	C13	C14	H14	175.3°	179.7°
C13	C18	C17	C16	3.2°	0.5°
C13	C18	C17	H18	180.0°	179.7°
C13	C18	C17	H17	176.8°	179.7°
C13	C14	C15	H14	180.0°	180.0°
C13	C14	C15	C16	5.9°	0.0°
C13	C14	C15	S19	177.3°	180.0°
C14	C13	C18	C17	3.3°	0.5°
C14	C13	C18	H18	176.7°	179.8°
C14	C15	C16	S19	171.3°	180.0°
C14	C15	C16	C17	5.8°	0.0°
C14	C15	C16	CL21	178.7°	180.0°
C14	C15	S19	N23	4.8°	115.0°
C14	C15	S19	O22	112.0°	1.5°
C14	C15	S19	O20	123.4°	131.5°
H14	C14	C15	C16	174.1°	180.0°
H14	C14	C15	S19	2.7°	0.0°
C15	C16	C17	CL21	175.5°	180.0°
C15	C16	C17	C18	4.2°	0.3°
C15	C16	C17	H17	175.8°	180.0°
C16	C15	S19	N23	176.2°	65.0°
C16	C15	S19	O22	59.4°	178.6°
C16	C15	S19	O20	65.1°	48.5°
S19	C15	C16	C17	177.1°	180.0°
S19	C15	C16	CL21	7.4°	0.0°
C15	S19	N23	O22	113.5°	113.5°
C15	S19	N23	O20	115.7°	113.6°
C15	S19	O22	O20	117.7°	123.0°
C15	S19	N23	HN23	180.0°	0.0°
C15	S19	N23	HN2A	60.0°	180.0°
C16	C17	C18	H17	180.0°	179.8°
C16	C17	C18	H18	176.8°	179.8°
CL21	C16	C17	C18	179.7°	179.8°
CL21	C16	C17	H17	0.3°	0.0°
H17	C17	C18	H18	3.2°	0.0°
N23	S19	O22	O20	127.5°	122.9°
S19	N23	HN23	HN2A	120.0°	180.0°
O22	S19	N23	HN23	66.5°	113.5°
O22	S19	N23	HN2A	53.5°	66.4°
O20	S19	N23	HN23	64.3°	113.6°
O20	S19	N23	HN2A	175.7°	66.4°

Definition date:	2010-03-22
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	3M98