16K

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
S	C13	sing	1.71Å	1.71Å	Aromatic
C1	S	sing	1.76Å	1.73Å	Aromatic
C1	C12	doub	1.35Å	1.39Å	Aromatic
N1	C2	sing	1.33Å	1.38Å	Aromatic
C2	C1	sing	1.48Å	1.46Å	Aromatic
N2	C3	sing	1.33Å	1.41Å	Aromatic
N2	C4	doub	1.32Å	1.37Å	Aromatic
C3	N1	doub	1.32Å	1.39Å	Aromatic
N3	C3	sing	1.38Å	1.41Å
N3	C6	sing	1.40Å	1.42Å
N3	HN3	sing	0.97Å	1.00Å
C4	C5	sing	1.38Å	1.42Å	Aromatic
C4	H4	sing	1.08Å	1.08Å
N4	O1	doub	1.22Å	1.21Å
N4	O2	sing	1.22Å	1.21Å
C5	C2	doub	1.40Å	1.41Å	Aromatic
C5	H5	sing	1.08Å	1.08Å
N5	C13	doub	1.29Å	1.34Å	Aromatic
C6	C7	sing	1.39Å	1.43Å	Aromatic
C7	C8	doub	1.38Å	1.40Å	Aromatic
C7	H7	sing	1.08Å	1.08Å
C8	N4	sing	1.48Å	1.51Å
C9	C8	sing	1.38Å	1.41Å	Aromatic
C9	H9	sing	1.08Å	1.08Å
C10	C9	doub	1.38Å	1.42Å	Aromatic
C10	H10	sing	1.08Å	1.08Å
C11	C6	doub	1.39Å	1.43Å	Aromatic
C11	C10	sing	1.38Å	1.41Å	Aromatic
C11	H11	sing	1.08Å	1.08Å
C12	N5	sing	1.31Å	1.39Å	Aromatic
C13	C14	sing	1.51Å	1.49Å
C14	H14	sing	1.09Å	1.10Å
C14	H14A	sing	1.09Å	1.10Å
C14	H14B	sing	1.09Å	1.10Å
C15	C12	sing	1.51Å	1.48Å
C15	H15	sing	1.09Å	1.10Å
C15	H15A	sing	1.09Å	1.10Å
C15	H15B	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C13	S	C1	89.1°	90.3°
S	C13	N5	116.6°	110.4°
S	C13	C14	120.7°	124.8°
S	C1	C12	110.4°	107.8°
S	C1	C2	116.7°	126.1°
C12	C1	C2	132.5°	126.1°
C1	C12	N5	114.6°	114.2°
C1	C12	C15	131.0°	122.8°
N1	C2	C1	111.8°	120.6°
C2	N1	C3	117.8°	120.6°
N1	C2	C5	121.8°	118.9°
C1	C2	C5	126.3°	120.5°
C3	N2	C4	115.9°	121.1°
N2	C3	N1	124.0°	121.7°
N2	C3	N3	112.5°	119.2°
N2	C4	C5	123.7°	119.3°
N2	C4	H4	118.1°	120.3°
N1	C3	N3	123.4°	119.2°
C3	N3	C6	126.7°	120.0°
C3	N3	HN3	116.6°	120.0°
C6	N3	HN3	116.6°	120.0°
N3	C6	C7	123.7°	120.1°
N3	C6	C11	116.8°	120.1°
C5	C4	H4	118.1°	120.3°
C4	C5	C2	116.7°	118.4°
C4	C5	H5	121.6°	120.8°
O1	N4	O2	121.8°	120.0°
O1	N4	C8	118.7°	120.0°
O2	N4	C8	119.5°	120.0°
C2	C5	H5	121.6°	120.8°
C13	N5	C12	109.3°	117.3°
N5	C13	C14	122.7°	124.8°
C6	C7	C8	119.4°	119.9°
C6	C7	H7	120.3°	120.1°
C7	C6	C11	119.3°	119.9°
C8	C7	H7	120.3°	120.0°
C7	C8	N4	118.0°	120.0°
C7	C8	C9	122.0°	120.0°
N4	C8	C9	120.0°	119.9°
C8	C9	H9	120.8°	119.9°
C8	C9	C10	118.4°	120.2°
H9	C9	C10	120.8°	119.9°
C9	C10	H10	119.5°	120.0°
C9	C10	C11	121.0°	120.1°
H10	C10	C11	119.5°	120.0°
C6	C11	C10	119.8°	119.9°
C6	C11	H11	120.1°	120.0°
C10	C11	H11	120.1°	120.1°
N5	C12	C15	114.4°	122.9°
C13	C14	H14	109.5°	109.4°
C13	C14	H14A	109.5°	109.5°
C13	C14	H14B	109.5°	109.4°
H14	C14	H14A	109.5°	109.5°
H14	C14	H14B	109.5°	109.5°
H14A	C14	H14B	109.5°	109.5°
C12	C15	H15	109.5°	109.5°
C12	C15	H15A	109.5°	109.4°
C12	C15	H15B	109.5°	109.5°
H15	C15	H15A	109.5°	109.4°
H15	C15	H15B	109.4°	109.5°
H15A	C15	H15B	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C13	S	C1	C12	0.2°	0.0°
C13	S	C1	C2	173.8°	179.9°
S	C13	N5	C14	178.6°	180.0°
S	C13	N5	C12	0.5°	0.0°
S	C13	C14	H14	0.0°	90.0°
S	C13	C14	H14A	120.0°	150.0°
S	C13	C14	H14B	120.0°	30.0°
S	C1	C12	C2	172.2°	179.9°
S	C1	C2	N1	24.5°	179.9°
S	C1	C2	C5	158.6°	0.1°
C1	S	C13	N5	0.1°	0.0°
S	C1	C12	N5	0.6°	0.0°
C1	S	C13	C14	178.5°	180.0°
S	C1	C12	C15	177.4°	180.0°
C12	C1	C2	N1	163.7°	0.1°
C12	C1	C2	C5	13.3°	180.0°
C1	C12	N5	C13	0.7°	0.0°
C1	C12	N5	C15	178.4°	180.0°
C1	C12	C15	H15	178.1°	90.0°
C1	C12	C15	H15A	58.0°	150.0°
C1	C12	C15	H15B	62.0°	30.0°
N1	C2	C1	C5	176.9°	179.9°
C2	N1	C3	N2	0.7°	0.0°
C2	N1	C3	N3	175.6°	180.0°
N1	C2	C5	C4	0.6°	0.0°
N1	C2	C5	H5	179.3°	180.0°
C1	C2	N1	C3	178.0°	179.9°
C1	C2	C5	C4	177.3°	179.9°
C1	C2	C5	H5	2.7°	0.0°
C2	C1	C12	N5	172.8°	179.9°
C2	C1	C12	C15	5.2°	0.1°
N2	C3	N1	N3	176.3°	179.9°
N2	C3	N3	C6	178.2°	5.4°
N2	C3	N3	HN3	1.7°	174.5°
C3	N2	C4	C5	0.1°	0.0°
C3	N2	C4	H4	179.9°	180.0°
C4	N2	C3	N1	0.3°	0.0°
C4	N2	C3	N3	176.3°	180.0°
N2	C4	C5	H4	180.0°	180.0°
N2	C4	C5	C2	0.2°	0.0°
N2	C4	C5	H5	179.7°	179.9°
N1	C3	N3	C6	1.6°	174.6°
N1	C3	N3	HN3	178.4°	5.6°
C3	N1	C2	C5	0.9°	0.0°
C3	N3	C6	HN3	180.0°	179.9°
C3	N3	C6	C7	8.7°	146.4°
C3	N3	C6	C11	176.0°	33.9°
N3	C6	C7	C11	175.3°	179.6°
N3	C6	C7	C8	173.3°	180.0°
N3	C6	C7	H7	6.7°	0.1°
N3	C6	C11	C10	174.2°	179.8°
N3	C6	C11	H11	5.8°	0.1°
HN3	N3	C6	C7	171.4°	33.4°
HN3	N3	C6	C11	4.0°	146.2°
C4	C5	C2	H5	180.0°	180.0°
H4	C4	C5	C2	179.8°	180.0°
H4	C4	C5	H5	0.3°	0.0°
O1	N4	O2	C8	179.5°	180.0°
O1	N4	C8	C7	29.8°	0.0°
O1	N4	C8	C9	148.9°	180.0°
O2	N4	C8	C7	149.7°	179.9°
O2	N4	C8	C9	31.6°	0.0°
N5	C13	C14	H14	178.5°	90.0°
N5	C13	C14	H14A	58.5°	30.0°
N5	C13	C14	H14B	61.5°	150.0°
C13	N5	C12	C15	177.7°	180.0°
C6	C7	C8	H7	180.0°	179.9°
C6	C7	C8	N4	177.5°	179.9°
C6	C7	C8	C9	1.2°	0.1°
C7	C6	C11	C10	1.4°	0.6°
C7	C6	C11	H11	178.6°	179.7°
C7	C8	N4	C9	178.7°	180.0°
C7	C8	C9	H9	179.8°	180.0°
C7	C8	C9	C10	0.2°	0.1°
C8	C7	C6	C11	2.0°	0.3°
H7	C7	C8	N4	2.5°	0.1°
H7	C7	C8	C9	178.8°	180.0°
H7	C7	C6	C11	178.0°	179.8°
N4	C8	C9	H9	1.1°	0.0°
N4	C8	C9	C10	178.9°	179.9°
C8	C9	H9	C10	180.0°	179.9°
C8	C9	C10	H10	179.2°	179.9°
C8	C9	C10	C11	0.8°	0.3°
H9	C9	C10	H10	0.8°	0.0°
H9	C9	C10	C11	179.2°	179.8°
C9	C10	H10	C11	180.0°	179.7°
C9	C10	C11	C6	0.0°	0.6°
C9	C10	C11	H11	180.0°	179.7°
H10	C10	C11	C6	180.0°	179.7°
H10	C10	C11	H11	0.0°	0.0°
C6	C11	C10	H11	180.0°	179.7°
C12	N5	C13	C14	178.1°	180.0°
N5	C12	C15	H15	0.0°	90.0°
N5	C12	C15	H15A	120.0°	30.0°
N5	C12	C15	H15B	120.0°	150.0°
C13	C14	H14	H14A	120.0°	120.0°
C13	C14	H14	H14B	120.0°	119.9°
C13	C14	H14A	H14B	120.0°	120.0°
H14	C14	H14A	H14B	120.0°	120.0°
C12	C15	H15	H15A	120.0°	119.9°
C12	C15	H15	H15B	120.0°	120.1°
C12	C15	H15A	H15B	120.0°	120.0°
H15	C15	H15A	H15B	120.0°	120.0°

Release date:	2013-05-01
Definition date:	2011-04-05
Last modified:	2013-04-26
Release status:	REL
Processing site:	RCSB
Derived from:	3RDF