03Z

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C2	C1	doub	1.38Å	1.46Å	Aromatic
C5	C1	sing	1.38Å	1.48Å	Aromatic
C1	H1	sing	1.08Å	1.08Å
C13	N1	sing	1.31Å	1.35Å	Aromatic
N1	C14	doub	1.30Å	1.33Å	Aromatic
O1	S2	doub	1.42Å	1.60Å
C12	S1	sing	1.76Å	1.70Å	Aromatic
C14	S1	sing	1.71Å	1.73Å	Aromatic
C3	C2	sing	1.38Å	1.43Å	Aromatic
C2	H2	sing	1.08Å	1.08Å
N2	C13	sing	1.39Å	1.35Å
N2	HN2	sing	0.97Å	1.00Å
N2	HN2A	sing	0.97Å	1.00Å
S2	O2	doub	1.42Å	1.61Å
C18	S2	sing	1.76Å	1.60Å
S2	N4	sing	1.66Å	1.56Å
C10	C3	doub	1.40Å	1.46Å	Aromatic
C3	H3	sing	1.08Å	1.08Å
C14	N3	sing	1.38Å	1.37Å
N3	C15	sing	1.40Å	1.38Å
N3	HN3	sing	0.97Å	1.00Å
O3	C11	doub	1.22Å	1.34Å
C10	C4	sing	1.40Å	1.47Å	Aromatic
C4	C5	doub	1.38Å	1.43Å	Aromatic
C4	H4	sing	1.08Å	1.08Å
N4	HN4	sing	0.97Å	1.00Å
N4	HN4A	sing	0.97Å	1.00Å
C5	H5	sing	1.08Å	1.08Å
C11	C10	sing	1.48Å	1.48Å
C11	C12	sing	1.41Å	1.49Å
C13	C12	doub	1.38Å	1.37Å	Aromatic
C15	C20	doub	1.39Å	1.46Å	Aromatic
C15	C16	sing	1.39Å	1.48Å	Aromatic
C16	C17	doub	1.38Å	1.41Å	Aromatic
C16	H16	sing	1.08Å	1.08Å
C17	C18	sing	1.38Å	1.44Å	Aromatic
C17	H17	sing	1.08Å	1.08Å
C19	C18	doub	1.38Å	1.46Å	Aromatic
C20	C19	sing	1.38Å	1.41Å	Aromatic
C19	H19	sing	1.08Å	1.08Å
C20	H20	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C5	119.8°	120.3°
C2	C1	H1	120.1°	119.9°
C1	C2	C3	120.8°	120.1°
C1	C2	H2	119.5°	119.9°
C5	C1	H1	120.1°	119.9°
C1	C5	C4	119.1°	120.2°
C1	C5	H5	120.5°	119.9°
C13	N1	C14	111.3°	117.3°
N1	C13	N2	121.7°	123.2°
N1	C13	C12	114.1°	113.6°
N1	C14	S1	114.1°	110.9°
N1	C14	N3	118.6°	124.6°
O1	S2	O2	111.5°	123.1°
O1	S2	C18	106.8°	106.4°
O1	S2	N4	108.9°	106.4°
C12	S1	C14	88.6°	90.6°
S1	C12	C11	122.6°	126.2°
S1	C12	C13	112.0°	107.7°
S1	C14	N3	127.3°	124.6°
C3	C2	H2	119.6°	119.9°
C2	C3	C10	120.1°	119.9°
C2	C3	H3	119.9°	120.1°
C13	N2	HN2	109.5°	119.9°
C13	N2	HN2A	109.5°	120.0°
N2	C13	C12	124.1°	123.2°
HN2	N2	HN2A	109.5°	120.0°
O2	S2	C18	109.1°	106.4°
O2	S2	N4	110.5°	106.4°
C18	S2	N4	110.0°	107.2°
S2	C18	C17	120.3°	119.9°
S2	C18	C19	119.5°	119.9°
S2	N4	HN4	109.5°	120.0°
S2	N4	HN4A	109.5°	120.0°
C10	C3	H3	120.0°	120.1°
C3	C10	C4	119.3°	119.8°
C3	C10	C11	120.8°	120.1°
C14	N3	C15	129.0°	120.0°
C14	N3	HN3	115.5°	119.9°
C15	N3	HN3	115.5°	120.1°
N3	C15	C20	117.4°	120.1°
N3	C15	C16	124.2°	120.1°
O3	C11	C10	120.0°	120.0°
O3	C11	C12	118.7°	119.9°
C10	C4	C5	120.9°	119.8°
C10	C4	H4	119.5°	120.1°
C4	C10	C11	119.9°	120.1°
C5	C4	H4	119.6°	120.1°
C4	C5	H5	120.5°	119.9°
HN4	N4	HN4A	109.4°	120.0°
C10	C11	C12	121.3°	120.0°
C11	C12	C13	125.4°	126.2°
C20	C15	C16	118.4°	119.8°
C15	C20	C19	119.9°	120.0°
C15	C20	H20	120.0°	120.0°
C15	C16	C17	121.4°	119.9°
C15	C16	H16	119.3°	120.1°
C17	C16	H16	119.3°	120.0°
C16	C17	C18	119.2°	120.0°
C16	C17	H17	120.4°	120.0°
C18	C17	H17	120.4°	120.0°
C17	C18	C19	120.2°	120.2°
C18	C19	C20	120.9°	120.0°
C18	C19	H19	119.6°	120.0°
C20	C19	H19	119.6°	120.0°
C19	C20	H20	120.0°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C5	H1	180.0°	179.8°
C1	C2	C3	H2	180.0°	180.0°
C1	C2	C3	C10	0.0°	0.0°
C1	C2	C3	H3	180.0°	180.0°
C2	C1	C5	C4	0.0°	0.2°
C2	C1	C5	H5	180.0°	179.7°
C5	C1	C2	C3	0.1°	0.3°
C5	C1	C2	H2	179.9°	179.8°
C1	C5	C4	C10	0.2°	0.1°
C1	C5	C4	H5	180.0°	179.9°
C1	C5	C4	H4	179.8°	179.9°
H1	C1	C2	C3	179.9°	179.9°
H1	C1	C2	H2	0.1°	0.0°
H1	C1	C5	C4	179.9°	180.0°
H1	C1	C5	H5	0.1°	0.1°
N1	C13	C12	S1	0.8°	0.0°
C13	N1	C14	S1	0.1°	0.0°
N1	C13	N2	C12	179.1°	179.9°
N1	C13	N2	HN2	0.0°	0.0°
N1	C13	N2	HN2A	120.0°	180.0°
C13	N1	C14	N3	179.9°	180.0°
N1	C13	C12	C11	179.0°	179.9°
N1	C14	S1	C12	0.3°	0.0°
N1	C14	S1	N3	180.0°	180.0°
C14	N1	C13	N2	179.8°	180.0°
N1	C14	N3	C15	156.1°	3.2°
N1	C14	N3	HN3	23.9°	176.8°
C14	N1	C13	C12	0.5°	0.0°
O1	S2	O2	C18	117.7°	122.9°
O1	S2	O2	N4	121.2°	122.9°
O1	S2	C18	N4	118.0°	113.5°
O1	S2	N4	HN4	180.0°	6.5°
O1	S2	N4	HN4A	60.0°	173.6°
O1	S2	C18	C17	85.2°	23.6°
O1	S2	C18	C19	94.1°	156.4°
S1	C12	C13	N2	180.0°	180.0°
C12	S1	C14	N3	179.7°	180.0°
S1	C12	C11	O3	179.1°	173.1°
S1	C12	C11	C10	2.1°	6.8°
S1	C12	C11	C13	179.7°	179.9°
S1	C14	N3	C15	23.9°	176.8°
S1	C14	N3	HN3	156.1°	3.2°
C14	S1	C12	C11	179.2°	179.9°
C14	S1	C12	C13	0.6°	0.0°
C2	C3	C10	H3	180.0°	180.0°
C2	C3	C10	C4	0.2°	0.3°
C2	C3	C10	C11	179.7°	180.0°
H2	C2	C3	C10	180.0°	180.0°
H2	C2	C3	H3	0.0°	0.0°
C13	N2	HN2	HN2A	120.0°	180.0°
N2	C13	C12	C11	0.2°	0.1°
HN2	N2	C13	C12	179.1°	180.0°
HN2A	N2	C13	C12	60.8°	0.0°
O2	S2	C18	N4	121.4°	113.6°
O2	S2	N4	HN4	57.2°	126.4°
O2	S2	N4	HN4A	62.8°	53.5°
O2	S2	C18	C17	154.1°	156.5°
O2	S2	C18	C19	26.5°	23.6°
C18	S2	N4	HN4	63.3°	120.0°
C18	S2	N4	HN4A	176.8°	60.0°
S2	C18	C17	C16	179.2°	180.0°
S2	C18	C17	C19	179.4°	180.0°
S2	C18	C17	H17	0.9°	0.0°
S2	C18	C19	C20	179.1°	179.7°
S2	C18	C19	H19	0.9°	0.0°
S2	N4	HN4	HN4A	120.0°	180.0°
N4	S2	C18	C17	32.7°	90.0°
N4	S2	C18	C19	147.9°	90.0°
C3	C10	C11	O3	52.0°	25.4°
C3	C10	C4	C11	179.4°	179.7°
C3	C10	C4	C5	0.3°	0.3°
C3	C10	C4	H4	179.7°	179.7°
C3	C10	C11	C12	129.3°	154.6°
H3	C3	C10	C4	179.8°	179.7°
H3	C3	C10	C11	0.4°	0.0°
C14	N3	C15	HN3	180.0°	180.0°
C14	N3	C15	C20	180.0°	148.0°
C14	N3	C15	C16	0.3°	32.3°
N3	C15	C20	C16	179.8°	179.7°
N3	C15	C16	C17	179.5°	180.0°
N3	C15	C16	H16	0.5°	0.1°
N3	C15	C20	C19	179.6°	179.8°
N3	C15	C20	H20	0.4°	0.1°
HN3	N3	C15	C20	0.0°	32.1°
HN3	N3	C15	C16	179.7°	147.6°
O3	C11	C10	C4	127.4°	154.3°
O3	C11	C10	C12	178.8°	179.9°
O3	C11	C12	C13	1.2°	7.0°
C10	C4	C5	H4	180.0°	180.0°
C10	C4	C5	H5	179.8°	180.0°
C4	C10	C11	C12	51.3°	25.7°
C5	C4	C10	C11	179.7°	179.9°
H4	C4	C5	H5	0.2°	0.0°
H4	C4	C10	C11	0.3°	0.0°
C10	C11	C12	C13	177.6°	173.1°
C20	C15	C16	C17	0.3°	0.3°
C20	C15	C16	H16	179.8°	179.8°
C15	C20	C19	C18	0.1°	0.5°
C15	C20	C19	H20	180.0°	179.7°
C15	C20	C19	H19	180.0°	179.7°
C15	C16	C17	H16	180.0°	180.0°
C15	C16	C17	C18	0.1°	0.0°
C15	C16	C17	H17	180.0°	180.0°
C16	C15	C20	C19	0.2°	0.5°
C16	C15	C20	H20	179.8°	179.8°
C16	C17	C18	H17	180.0°	179.9°
C16	C17	C18	C19	0.2°	0.0°
H16	C16	C17	C18	179.9°	179.9°
H16	C16	C17	H17	0.0°	0.0°
C17	C18	C19	C20	0.2°	0.2°
C17	C18	C19	H19	179.8°	180.0°
H17	C17	C18	C19	179.8°	180.0°
C18	C19	C20	H19	180.0°	179.7°
C18	C19	C20	H20	179.9°	179.8°
H19	C19	C20	H20	0.0°	0.1°

Release date:	2012-10-26
Definition date:	2011-03-29
Last modified:	2012-10-26
Release status:	REL
Processing site:	RCSB
Derived from:	3RAK