E6B

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C12	N4	doub	1.31Å	1.32Å	Aromatic
C12	N3	sing	1.35Å	1.34Å	Aromatic
N4	C10	sing	1.34Å	1.38Å	Aromatic
N3	C11	sing	1.37Å	1.37Å	Aromatic
C10	C11	doub	1.35Å	1.36Å	Aromatic
C10	C9	sing	1.51Å	1.49Å
O3	C7	doub	1.22Å	1.24Å
C9	C8	sing	1.53Å	1.52Å
C7	N2	sing	1.35Å	1.34Å
C7	C4	sing	1.48Å	1.50Å
C5	C6	doub	1.38Å	1.38Å	Aromatic
C5	C4	sing	1.40Å	1.39Å	Aromatic
C8	N2	sing	1.47Å	1.46Å
C6	C1	sing	1.38Å	1.38Å	Aromatic
C4	C3	doub	1.40Å	1.39Å	Aromatic
O2	S1	doub	1.42Å	1.44Å
C1	C2	doub	1.38Å	1.38Å	Aromatic
C1	S1	sing	1.76Å	1.76Å
C3	C2	sing	1.38Å	1.38Å	Aromatic
S1	O1	doub	1.42Å	1.43Å
S1	N1	sing	1.66Å	1.60Å
C2	H1	sing	1.08Å	1.08Å
C3	H2	sing	1.08Å	1.08Å
C5	H3	sing	1.08Å	1.08Å
C6	H4	sing	1.08Å	1.08Å
C8	H5	sing	1.09Å	1.10Å
C8	H6	sing	1.09Å	1.10Å
C9	H7	sing	1.09Å	1.10Å
C9	H8	sing	1.09Å	1.10Å
C11	H9	sing	1.08Å	1.08Å
C12	H10	sing	1.08Å	1.08Å
N1	H11	sing	0.97Å	1.00Å
N1	H12	sing	0.97Å	1.00Å
N2	H13	sing	0.97Å	1.00Å
N3	H14	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N4	C12	N3	111.9°	108.7°
C12	N4	C10	104.9°	109.3°
N4	C12	H10	124.1°	125.6°
C12	N3	C11	107.6°	107.2°
N3	C12	H10	124.0°	125.7°
C12	N3	H14	126.2°	126.4°
N4	C10	C11	110.1°	108.0°
N4	C10	C9	120.6°	126.0°
N3	C11	C10	105.5°	106.8°
N3	C11	H9	127.2°	126.6°
C11	N3	H14	126.2°	126.3°
C11	C10	C9	129.3°	126.0°
C10	C11	H9	127.3°	126.6°
C10	C9	C8	111.0°	109.4°
C10	C9	H7	109.1°	109.5°
C10	C9	H8	109.1°	109.5°
O3	C7	N2	122.2°	120.0°
O3	C7	C4	120.4°	120.0°
C9	C8	N2	111.7°	109.5°
C9	C8	H5	108.9°	109.4°
C9	C8	H6	108.9°	109.5°
C8	C9	H7	109.1°	109.5°
C8	C9	H8	109.1°	109.5°
N2	C7	C4	117.4°	120.0°
C7	N2	C8	122.3°	120.0°
C7	N2	H13	118.9°	120.0°
C7	C4	C5	118.5°	120.2°
C7	C4	C3	122.5°	120.1°
C6	C5	C4	120.9°	119.9°
C5	C6	C1	119.1°	120.2°
C6	C5	H3	119.6°	120.0°
C5	C6	H4	120.4°	119.9°
C5	C4	C3	119.1°	119.7°
C4	C5	H3	119.5°	120.1°
N2	C8	H5	108.9°	109.5°
N2	C8	H6	108.9°	109.5°
C8	N2	H13	118.9°	120.0°
C6	C1	C2	120.9°	120.3°
C6	C1	S1	119.9°	119.9°
C1	C6	H4	120.4°	119.9°
C4	C3	C2	120.5°	119.8°
C4	C3	H2	119.8°	120.1°
O2	S1	C1	107.7°	106.4°
O2	S1	O1	117.5°	123.2°
O2	S1	N1	108.2°	106.4°
C2	C1	S1	119.2°	119.8°
C1	C2	C3	119.5°	120.1°
C1	C2	H1	120.3°	119.9°
C1	S1	O1	104.2°	106.4°
C1	S1	N1	107.8°	107.2°
C3	C2	H1	120.2°	119.9°
C2	C3	H2	119.7°	120.1°
O1	S1	N1	111.0°	106.5°
S1	N1	H11	109.5°	120.0°
S1	N1	H12	109.4°	120.0°
H5	C8	H6	109.4°	109.5°
H7	C9	H8	109.5°	109.5°
H11	N1	H12	109.5°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N4	C12	N3	H10	180.0°	179.5°
N4	C12	N3	C11	0.0°	0.3°
C12	N4	C10	C11	0.1°	0.4°
C12	N4	C10	C9	178.3°	179.8°
N4	C12	N3	H14	180.0°	179.9°
N3	C12	N4	C10	0.1°	0.5°
C12	N3	C11	H14	180.0°	179.6°
C12	N3	C11	C10	0.1°	0.0°
C12	N3	C11	H9	179.9°	180.0°
N4	C10	C11	N3	0.1°	0.2°
N4	C10	C11	C9	178.3°	179.7°
N4	C10	C9	C8	121.9°	55.3°
N4	C10	C9	H7	117.9°	175.3°
N4	C10	C9	H8	1.7°	64.7°
N4	C10	C11	H9	179.9°	179.7°
C10	N4	C12	H10	179.9°	180.0°
N3	C11	C10	H9	180.0°	180.0°
N3	C11	C10	C9	178.1°	180.0°
C11	N3	C12	H10	180.0°	179.8°
C11	C10	C9	C8	56.2°	125.0°
C11	C10	C9	H7	64.0°	5.0°
C11	C10	C9	H8	176.4°	115.0°
C10	C11	N3	H14	179.9°	179.7°
C10	C9	C8	H7	120.2°	120.0°
C10	C9	C8	H8	120.2°	120.0°
C10	C9	C8	N2	166.4°	180.0°
C10	C9	C8	H5	46.1°	60.0°
C10	C9	C8	H6	73.2°	60.0°
C10	C9	H7	H8	119.3°	120.0°
C9	C10	C11	H9	1.9°	0.0°
O3	C7	N2	C4	178.2°	180.0°
O3	C7	C4	C5	9.4°	180.0°
O3	C7	N2	C8	12.4°	0.0°
O3	C7	C4	C3	171.2°	0.0°
O3	C7	N2	H13	167.7°	180.0°
C9	C8	N2	C7	63.0°	180.0°
C9	C8	N2	H5	120.3°	120.0°
C9	C8	N2	H6	120.4°	120.1°
C9	C8	H5	H6	119.0°	120.0°
C8	C9	H7	H8	119.3°	120.0°
C9	C8	N2	H13	117.0°	0.0°
N2	C7	C4	C5	172.4°	0.0°
C7	N2	C8	H13	180.0°	179.9°
N2	C7	C4	C3	7.1°	180.0°
C7	N2	C8	H5	57.3°	60.1°
C7	N2	C8	H6	176.6°	59.9°
C7	C4	C5	C6	179.6°	179.7°
C7	C4	C5	C3	179.5°	180.0°
C4	C7	N2	C8	165.8°	180.0°
C7	C4	C3	C2	179.8°	180.0°
C7	C4	C3	H2	0.2°	0.0°
C7	C4	C5	H3	0.4°	0.3°
C4	C7	N2	H13	14.1°	0.0°
C6	C5	C4	H3	180.0°	179.4°
C5	C6	C1	H4	180.0°	179.5°
C6	C5	C4	C3	0.1°	0.3°
C5	C6	C1	C2	0.1°	0.5°
C5	C6	C1	S1	177.5°	179.7°
C4	C5	C6	C1	0.3°	0.5°
C5	C4	C3	C2	0.7°	0.0°
C5	C4	C3	H2	179.3°	180.0°
C4	C5	C6	H4	179.7°	180.0°
N2	C8	H5	H6	119.0°	120.0°
N2	C8	C9	H7	73.4°	60.0°
N2	C8	C9	H8	46.2°	60.0°
C6	C1	S1	O2	16.4°	156.2°
C6	C1	C2	S1	177.7°	179.8°
C6	C1	C2	C3	0.4°	0.2°
C6	C1	S1	O1	109.1°	23.3°
C6	C1	S1	N1	132.9°	90.3°
C6	C1	C2	H1	179.5°	179.8°
C1	C6	C5	H3	179.7°	180.0°
C4	C3	C2	C1	0.9°	0.0°
C4	C3	C2	H2	180.0°	179.9°
C4	C3	C2	H1	179.1°	180.0°
C3	C4	C5	H3	179.9°	179.7°
O2	S1	C1	C2	165.9°	23.5°
O2	S1	C1	O1	125.5°	132.9°
O2	S1	C1	N1	116.5°	113.5°
O2	S1	O1	N1	125.2°	123.0°
O2	S1	N1	H11	180.0°	113.6°
O2	S1	N1	H12	60.0°	66.5°
C1	C2	C3	H1	180.0°	180.0°
C2	C1	S1	O1	68.6°	156.5°
C2	C1	S1	N1	49.4°	90.0°
C1	C2	C3	H2	179.1°	180.0°
C2	C1	C6	H4	179.9°	180.0°
S1	C1	C2	C3	178.1°	180.0°
C1	S1	O1	N1	115.7°	114.1°
S1	C1	C2	H1	1.9°	0.0°
S1	C1	C6	H4	2.4°	0.2°
C1	S1	N1	H11	63.8°	0.1°
C1	S1	N1	H12	176.2°	180.0°
O1	S1	N1	H11	49.7°	113.4°
O1	S1	N1	H12	70.3°	66.5°
S1	N1	H11	H12	120.0°	179.9°
H1	C2	C3	H2	0.9°	0.0°
H3	C5	C6	H4	0.3°	0.5°
H5	C8	C9	H7	166.3°	60.0°
H5	C8	C9	H8	74.2°	180.0°
H5	C8	N2	H13	122.7°	120.0°
H6	C8	C9	H7	47.0°	179.9°
H6	C8	C9	H8	166.5°	60.0°
H6	C8	N2	H13	3.4°	120.0°
H9	C11	N3	H14	0.1°	0.4°
H10	C12	N3	H14	0.0°	0.5°

Release date:	2020-08-26
Definition date:	2018-02-20
Last modified:	2020-08-21
Release status:	REL
Processing site:	EBI
Derived from:	6FSS