9E2

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O5	N5	sing	1.22Å	1.22Å
N5	O4	doub	1.22Å	1.22Å
N5	C4	sing	1.48Å	1.47Å
N1	C4	doub	1.31Å	1.30Å	Aromatic
N1	N2	sing	1.40Å	1.40Å	Aromatic
C4	C3	sing	1.40Å	1.41Å	Aromatic
N2	C5	sing	1.47Å	1.46Å
N2	C2	sing	1.35Å	1.34Å	Aromatic
C5	C6	sing	1.51Å	1.51Å
C3	C2	doub	1.35Å	1.35Å	Aromatic
C3	CL1	sing	1.74Å	1.73Å
C2	C1	sing	1.51Å	1.51Å
C6	N3	sing	1.35Å	1.37Å
C6	O1	doub	1.21Å	1.23Å
N3	C7	sing	1.40Å	1.41Å
C7	C8	doub	1.39Å	1.39Å	Aromatic
C7	C12	sing	1.39Å	1.38Å	Aromatic
C8	C9	sing	1.38Å	1.39Å	Aromatic
C12	C11	doub	1.38Å	1.39Å	Aromatic
C9	C10	doub	1.38Å	1.38Å	Aromatic
C11	C10	sing	1.38Å	1.38Å	Aromatic
C10	S1	sing	1.76Å	1.76Å
N4	S1	sing	1.66Å	1.62Å
O3	S1	doub	1.42Å	1.43Å
S1	O2	doub	1.42Å	1.40Å
C11	H1	sing	1.08Å	1.08Å
C5	H2	sing	1.09Å	1.10Å
C5	H3	sing	1.09Å	1.10Å
C9	H4	sing	1.08Å	1.08Å
C8	H5	sing	1.08Å	1.08Å
N4	H6	sing	0.97Å	1.00Å
N4	H7	sing	0.97Å	1.00Å
N3	H8	sing	0.97Å	1.00Å
C1	H9	sing	1.09Å	1.10Å
C1	H10	sing	1.09Å	1.10Å
C1	H11	sing	1.09Å	1.10Å
C12	H12	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O5	N5	O4	121.5°	120.0°
O5	N5	C4	118.5°	120.0°
O4	N5	C4	120.0°	120.0°
N5	C4	N1	125.0°	125.9°
N5	C4	C3	126.5°	125.9°
C4	N1	N2	107.4°	108.3°
N1	C4	C3	108.5°	108.2°
N1	N2	C5	126.7°	126.1°
N1	N2	C2	108.7°	107.9°
C4	C3	C2	107.7°	107.9°
C4	C3	CL1	128.5°	126.1°
C5	N2	C2	124.5°	126.0°
N2	C5	C6	121.2°	109.4°
N2	C5	H2	106.5°	109.5°
N2	C5	H3	106.5°	109.5°
N2	C2	C3	107.7°	107.7°
N2	C2	C1	125.2°	126.1°
C5	C6	N3	119.7°	120.0°
C5	C6	O1	116.8°	120.0°
C6	C5	H2	106.5°	109.5°
C6	C5	H3	106.5°	109.5°
C2	C3	CL1	123.8°	126.0°
C3	C2	C1	127.1°	126.2°
C2	C1	H9	109.5°	109.4°
C2	C1	H10	109.5°	109.5°
C2	C1	H11	109.5°	109.5°
N3	C6	O1	122.8°	120.0°
C6	N3	C7	124.6°	120.0°
C6	N3	H8	117.7°	120.0°
N3	C7	C8	118.8°	120.1°
N3	C7	C12	122.3°	120.1°
C7	N3	H8	117.7°	120.0°
C8	C7	C12	118.9°	119.8°
C7	C8	C9	120.1°	120.0°
C7	C8	H5	120.0°	120.0°
C7	C12	C11	120.4°	119.9°
C7	C12	H12	119.8°	120.0°
C8	C9	C10	121.3°	120.0°
C8	C9	H4	119.4°	120.0°
C9	C8	H5	119.9°	120.0°
C12	C11	C10	120.9°	120.1°
C12	C11	H1	119.6°	120.0°
C11	C12	H12	119.8°	120.0°
C9	C10	C11	118.4°	120.2°
C9	C10	S1	118.7°	119.9°
C10	C9	H4	119.3°	120.0°
C11	C10	S1	122.8°	119.9°
C10	C11	H1	119.6°	120.0°
C10	S1	N4	107.7°	107.2°
C10	S1	O3	103.7°	106.4°
C10	S1	O2	106.4°	106.4°
N4	S1	O3	109.9°	106.4°
N4	S1	O2	110.3°	106.4°
S1	N4	H6	109.5°	120.0°
S1	N4	H7	109.5°	120.0°
O3	S1	O2	118.1°	123.2°
H2	C5	H3	109.4°	109.5°
H6	N4	H7	109.4°	120.1°
H9	C1	H10	109.5°	109.5°
H9	C1	H11	109.4°	109.4°
H10	C1	H11	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O5	N5	O4	C4	179.2°	180.0°
O5	N5	C4	N1	24.9°	180.0°
O5	N5	C4	C3	156.5°	0.2°
O4	N5	C4	N1	154.3°	0.0°
O4	N5	C4	C3	24.3°	179.8°
N5	C4	N1	C3	178.8°	179.8°
N5	C4	N1	N2	178.4°	179.9°
N5	C4	C3	C2	179.2°	179.8°
N5	C4	C3	CL1	0.0°	0.2°
C4	N1	N2	C5	178.6°	180.0°
C4	N1	N2	C2	1.1°	0.4°
N1	C4	C3	C2	0.4°	0.0°
N1	C4	C3	CL1	178.8°	180.0°
N2	N1	C4	C3	0.5°	0.3°
N1	N2	C5	C2	177.1°	179.5°
N1	N2	C5	C6	133.0°	90.0°
N1	N2	C2	C3	1.3°	0.4°
N1	N2	C2	C1	180.0°	179.9°
N1	N2	C5	H2	11.4°	30.0°
N1	N2	C5	H3	105.3°	150.0°
C4	C3	C2	N2	1.0°	0.2°
C4	C3	C2	CL1	179.2°	180.0°
C4	C3	C2	C1	179.6°	180.0°
N2	C5	C6	H2	121.7°	120.0°
N2	C5	C6	H3	121.7°	120.0°
C5	N2	C2	C3	178.9°	180.0°
C5	N2	C2	C1	2.5°	0.3°
N2	C5	C6	N3	81.2°	180.0°
N2	C5	C6	O1	108.1°	0.0°
N2	C5	H2	H3	114.7°	120.0°
C2	N2	C5	C6	49.8°	90.5°
N2	C2	C3	C1	178.6°	179.7°
N2	C2	C3	CL1	178.1°	179.7°
C2	N2	C5	H2	171.5°	149.5°
C2	N2	C5	H3	71.8°	29.5°
N2	C2	C1	H9	90.8°	90.3°
N2	C2	C1	H10	149.2°	29.7°
N2	C2	C1	H11	29.2°	149.7°
C5	C6	N3	O1	170.1°	180.0°
C5	C6	N3	C7	150.7°	174.7°
C6	C5	H2	H3	114.7°	120.1°
C5	C6	N3	H8	29.3°	5.2°
C3	C2	C1	H9	90.9°	90.0°
C3	C2	C1	H10	29.2°	150.0°
C3	C2	C1	H11	149.2°	29.9°
CL1	C3	C2	C1	0.5°	0.0°
C2	C1	H9	H10	120.0°	120.0°
C2	C1	H9	H11	120.0°	120.0°
C2	C1	H10	H11	120.0°	120.0°
C6	N3	C7	H8	180.0°	179.9°
C6	N3	C7	C8	178.9°	147.0°
C6	N3	C7	C12	0.3°	33.7°
N3	C6	C5	H2	40.4°	60.0°
N3	C6	C5	H3	157.1°	60.0°
O1	C6	N3	C7	19.4°	5.3°
O1	C6	C5	H2	130.2°	120.0°
O1	C6	C5	H3	13.6°	120.0°
O1	C6	N3	H8	160.6°	174.8°
N3	C7	C8	C12	179.2°	179.2°
N3	C7	C8	C9	178.9°	180.0°
N3	C7	C12	C11	179.2°	179.7°
N3	C7	C8	H5	1.1°	0.6°
N3	C7	C12	H12	0.8°	0.2°
C7	C8	C9	H5	180.0°	179.4°
C8	C7	C12	C11	0.0°	0.5°
C7	C8	C9	C10	0.0°	0.6°
C7	C8	C9	H4	180.0°	179.5°
C8	C7	N3	H8	1.2°	33.1°
C8	C7	C12	H12	180.0°	179.5°
C12	C7	C8	C9	0.3°	0.8°
C7	C12	C11	H12	180.0°	180.0°
C7	C12	C11	C10	0.5°	0.0°
C7	C12	C11	H1	179.5°	179.7°
C12	C7	C8	H5	179.7°	179.8°
C12	C7	N3	H8	179.6°	146.2°
C8	C9	C10	H4	180.0°	179.9°
C8	C9	C10	C11	0.5°	0.1°
C8	C9	C10	S1	179.6°	180.0°
C12	C11	C10	C9	0.7°	0.2°
C12	C11	C10	H1	180.0°	179.7°
C12	C11	C10	S1	179.8°	179.7°
C9	C10	C11	S1	179.1°	179.9°
C9	C10	S1	N4	123.9°	90.1°
C9	C10	S1	O3	7.4°	156.4°
C9	C10	S1	O2	117.9°	23.4°
C9	C10	C11	H1	179.3°	179.9°
C10	C9	C8	H5	180.0°	180.0°
C11	C10	S1	N4	55.2°	90.0°
C11	C10	S1	O3	171.7°	23.5°
C11	C10	S1	O2	63.1°	156.5°
C11	C10	C9	H4	179.5°	180.0°
C10	C11	C12	H12	179.5°	180.0°
C10	S1	N4	O3	112.4°	113.6°
C10	S1	N4	O2	115.7°	113.5°
C10	S1	O3	O2	117.4°	123.0°
S1	C10	C11	H1	0.2°	0.0°
S1	C10	C9	H4	0.4°	0.1°
C10	S1	N4	H6	180.0°	0.1°
C10	S1	N4	H7	60.0°	180.0°
N4	S1	O3	O2	127.7°	122.9°
S1	N4	H6	H7	120.0°	179.9°
O3	S1	N4	H6	67.6°	113.5°
O3	S1	N4	H7	52.4°	66.4°
O2	S1	N4	H6	64.3°	113.5°
O2	S1	N4	H7	175.7°	66.5°
H1	C11	C12	H12	0.5°	0.3°
H4	C9	C8	H5	0.0°	0.1°
H9	C1	H10	H11	120.0°	120.0°

Release date:	2018-01-17
Definition date:	2017-05-11
Last modified:	2018-01-12
Release status:	REL
Processing site:	EBI
Derived from:	5NXV