30U

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O3	S1	doub	1.42Å	1.43Å
C1	C2	doub	1.37Å	1.37Å	Aromatic
C1	C6	sing	1.39Å	1.43Å	Aromatic
C2	C3	sing	1.40Å	1.45Å	Aromatic
S1	O2	doub	1.42Å	1.43Å
S1	C11	sing	1.76Å	1.64Å
C6	C5	doub	1.38Å	1.39Å	Aromatic
C12	C11	doub	1.38Å	1.43Å	Aromatic
C12	C13	sing	1.38Å	1.38Å	Aromatic
C11	C10	sing	1.38Å	1.42Å	Aromatic
C3	N2	doub	1.34Å	1.38Å	Aromatic
C3	C4	sing	1.42Å	1.44Å	Aromatic
N2	C15	sing	1.32Å	1.38Å	Aromatic
C13	C8	doub	1.38Å	1.40Å	Aromatic
C10	C9	doub	1.38Å	1.39Å	Aromatic
C5	C4	sing	1.40Å	1.44Å	Aromatic
C5	O1	sing	1.36Å	1.38Å
C4	C14	doub	1.42Å	1.46Å	Aromatic
C15	N3	sing	1.38Å	1.32Å
C15	N1	doub	1.33Å	1.39Å	Aromatic
C8	C9	sing	1.38Å	1.42Å	Aromatic
C8	C7	sing	1.51Å	1.49Å
O1	C7	sing	1.43Å	1.40Å
C14	N1	sing	1.33Å	1.37Å	Aromatic
C14	N4	sing	1.38Å	1.36Å
C1	H1	sing	1.08Å	1.08Å
C2	H2	sing	1.08Å	1.08Å
C6	H3	sing	1.08Å	1.08Å
C7	H5	sing	1.09Å	1.10Å
C7	H4	sing	1.09Å	1.10Å
C9	H6	sing	1.08Å	1.08Å
C10	H7	sing	1.08Å	1.08Å
C12	H8	sing	1.08Å	1.08Å
C13	H9	sing	1.08Å	1.08Å
N3	H10	sing	0.97Å	1.00Å
N3	H11	sing	0.97Å	1.00Å
N4	H12	sing	0.97Å	1.00Å
N4	H13	sing	0.97Å	1.00Å
S1	O4	sing	1.52Å	56.04Å
O4	H14	sing	0.97Å	0.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O3	S1	O2	122.6°	123.2°
O3	S1	C11	109.5°	106.4°
O3	S1	O4	76.7°	106.4°
C2	C1	C6	121.5°	121.1°
C1	C2	C3	120.3°	119.9°
C2	C1	H1	119.2°	119.4°
C1	C2	H2	119.8°	120.0°
C1	C6	C5	119.0°	120.7°
C6	C1	H1	119.3°	119.5°
C1	C6	H3	120.5°	119.6°
C2	C3	N2	116.4°	121.9°
C2	C3	C4	119.6°	119.4°
C3	C2	H2	119.8°	120.1°
O2	S1	C11	110.0°	106.4°
O2	S1	O4	65.4°	106.4°
S1	C11	C12	120.5°	120.0°
S1	C11	C10	121.7°	120.0°
C11	S1	O4	87.3°	107.2°
C6	C5	C4	122.0°	119.3°
C6	C5	O1	126.4°	120.3°
C5	C6	H3	120.5°	119.7°
C11	C12	C13	121.7°	120.0°
C12	C11	C10	117.8°	120.0°
C11	C12	H8	119.1°	119.9°
C12	C13	C8	119.3°	120.0°
C13	C12	H8	119.1°	120.1°
C12	C13	H9	120.4°	120.0°
C11	C10	C9	121.0°	120.0°
C11	C10	H7	119.5°	119.9°
N2	C3	C4	124.0°	118.7°
C3	N2	C15	116.5°	120.4°
C3	C4	C5	117.6°	119.7°
C3	C4	C14	114.1°	118.4°
N2	C15	N3	118.4°	118.6°
N2	C15	N1	125.3°	122.7°
C13	C8	C9	121.1°	120.0°
C13	C8	C7	118.8°	120.0°
C8	C13	H9	120.4°	120.0°
C10	C9	C8	119.2°	120.0°
C10	C9	H6	120.4°	119.9°
C9	C10	H7	119.5°	120.1°
C4	C5	O1	111.4°	120.4°
C5	C4	C14	128.2°	122.0°
C5	O1	C7	125.4°	117.0°
C4	C14	N1	123.2°	118.3°
C4	C14	N4	123.1°	120.8°
N3	C15	N1	116.2°	118.6°
C15	N3	H10	109.5°	120.0°
C15	N3	H11	109.5°	120.0°
C15	N1	C14	116.9°	121.4°
C9	C8	C7	120.1°	120.0°
C8	C9	H6	120.4°	120.1°
C8	C7	O1	103.4°	109.4°
C8	C7	H5	111.0°	109.5°
C8	C7	H4	110.9°	109.4°
O1	C7	H5	110.9°	109.5°
O1	C7	H4	111.0°	109.5°
N1	C14	N4	113.6°	120.8°
C14	N4	H12	109.5°	120.1°
C14	N4	H13	109.5°	120.0°
H5	C7	H4	109.5°	109.5°
H10	N3	H11	109.5°	120.0°
H12	N4	H13	109.5°	119.9°
S1	O4	H14	90.0°	114.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O3	S1	O2	C11	130.8°	122.9°
O3	S1	O2	O4	53.6°	123.0°
O3	S1	C11	O4	74.9°	113.6°
O3	S1	C11	C12	66.7°	156.4°
O3	S1	C11	C10	114.5°	23.6°
O3	S1	O4	H14	90.0°	66.5°
C2	C1	C6	H1	180.0°	179.7°
C1	C2	C3	H2	180.0°	179.9°
C2	C1	C6	C5	1.2°	0.1°
C1	C2	C3	N2	177.7°	179.9°
C1	C2	C3	C4	0.5°	0.0°
C2	C1	C6	H3	178.8°	179.9°
C6	C1	C2	C3	0.5°	0.1°
C1	C6	C5	H3	180.0°	179.9°
C1	C6	C5	C4	2.1°	0.0°
C1	C6	C5	O1	171.2°	180.0°
C6	C1	C2	H2	179.5°	180.0°
C2	C3	N2	C4	178.2°	179.9°
C2	C3	N2	C15	178.5°	179.9°
C2	C3	C4	C5	1.3°	0.0°
C2	C3	C4	C14	178.3°	180.0°
C3	C2	C1	H1	179.5°	179.7°
O2	S1	C11	O4	62.6°	113.5°
O2	S1	C11	C12	155.9°	23.5°
O2	S1	C11	C10	22.9°	156.5°
O2	S1	O4	H14	90.0°	66.5°
S1	C11	C12	C10	178.8°	180.0°
S1	C11	C12	C13	178.4°	179.7°
S1	C11	C10	C9	178.4°	179.9°
S1	C11	C10	H7	1.6°	0.0°
S1	C11	C12	H8	1.6°	0.0°
C11	S1	O4	H14	90.0°	180.0°
C6	C5	C4	C3	2.1°	0.0°
C6	C5	C4	O1	174.2°	180.0°
C6	C5	C4	C14	178.6°	180.0°
C6	C5	O1	C7	1.9°	0.0°
C5	C6	C1	H1	178.8°	179.7°
C11	C12	C13	H8	180.0°	179.7°
C11	C12	C13	C8	0.4°	0.6°
C12	C11	C10	C9	0.4°	0.1°
C12	C11	C10	H7	179.6°	180.0°
C11	C12	C13	H9	179.5°	180.0°
C12	C11	S1	O4	141.6°	90.0°
C13	C12	C11	C10	0.4°	0.3°
C12	C13	C8	H9	180.0°	179.4°
C12	C13	C8	C9	0.5°	0.6°
C12	C13	C8	C7	179.5°	179.7°
C11	C10	C9	H7	180.0°	179.9°
C11	C10	C9	C8	0.5°	0.0°
C11	C10	C9	H6	179.4°	180.0°
C10	C11	C12	H8	179.6°	180.0°
C10	C11	S1	O4	39.7°	90.0°
N2	C3	C4	C5	176.8°	180.0°
N2	C3	C4	C14	0.2°	0.0°
C3	N2	C15	N3	176.1°	180.0°
C3	N2	C15	N1	0.8°	0.0°
N2	C3	C2	H2	2.3°	0.1°
C4	C3	N2	C15	0.4°	0.0°
C3	C4	C5	C14	176.6°	180.0°
C3	C4	C5	O1	172.1°	180.0°
C3	C4	C14	N1	0.4°	0.1°
C3	C4	C14	N4	179.1°	180.0°
C4	C3	C2	H2	179.5°	180.0°
N2	C15	N3	N1	177.2°	180.0°
N2	C15	N1	C14	0.9°	0.1°
N2	C15	N3	H10	0.0°	180.0°
N2	C15	N3	H11	120.0°	0.0°
C13	C8	C9	C10	0.6°	0.3°
C13	C8	C9	C7	180.0°	179.7°
C13	C8	C7	O1	135.4°	90.3°
C13	C8	C7	H5	105.6°	149.7°
C13	C8	C7	H4	16.3°	29.7°
C13	C8	C9	H6	179.4°	179.7°
C8	C13	C12	H8	179.6°	179.7°
C10	C9	C8	H6	180.0°	180.0°
C10	C9	C8	C7	179.5°	180.0°
C4	C5	O1	C7	171.9°	180.0°
C5	C4	C14	N1	176.3°	179.9°
C5	C4	C14	N4	4.2°	0.0°
C4	C5	C6	H3	178.0°	179.9°
O1	C5	C4	C14	4.5°	0.0°
C5	O1	C7	C8	86.3°	180.0°
O1	C5	C6	H3	8.8°	0.1°
C5	O1	C7	H5	154.7°	60.0°
C5	O1	C7	H4	32.7°	60.1°
C4	C14	N1	C15	0.7°	0.1°
C4	C14	N1	N4	179.5°	179.9°
C4	C14	N4	H12	179.5°	22.0°
C4	C14	N4	H13	59.5°	157.9°
N3	C15	N1	C14	176.0°	179.9°
C15	N3	H10	H11	120.0°	180.0°
C15	N1	C14	N4	178.8°	180.0°
N1	C15	N3	H10	177.2°	0.0°
N1	C15	N3	H11	57.2°	180.0°
C9	C8	C7	O1	44.7°	90.0°
C9	C8	C7	H5	74.4°	30.0°
C9	C8	C7	H4	163.7°	150.0°
C8	C9	C10	H7	179.5°	180.0°
C9	C8	C13	H9	179.5°	180.0°
C8	C7	O1	H5	119.0°	120.0°
C8	C7	O1	H4	119.0°	119.9°
C8	C7	H5	H4	122.8°	119.9°
C7	C8	C9	H6	0.6°	0.0°
C7	C8	C13	H9	0.5°	0.3°
O1	C7	H5	H4	122.8°	120.1°
N1	C14	N4	H12	0.0°	157.9°
N1	C14	N4	H13	120.0°	22.2°
C14	N4	H12	H13	120.0°	179.9°
H1	C1	C2	H2	0.4°	0.3°
H1	C1	C6	H3	1.2°	0.2°
H6	C9	C10	H7	0.6°	0.1°
H8	C12	C13	H9	0.5°	0.3°

Release date:	2015-05-20
Definition date:	2014-05-15
Last modified:	2015-05-15
Release status:	REL
Processing site:	RCSB
Derived from:	4QDV