3SE

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O	C3	doub	1.21Å	1.22Å
C3	N	sing	1.35Å	1.34Å
C3	C2	sing	1.51Å	1.53Å
C1	C2	sing	1.53Å	1.59Å
C2	H2	sing	1.09Å	1.10Å
C2	H2A	sing	1.09Å	1.10Å
C	C1	sing	1.53Å	1.52Å
C1	H1	sing	1.09Å	1.10Å
C1	H1A	sing	1.09Å	1.10Å
F2	C	sing	1.40Å	1.32Å
F1	C	sing	1.40Å	1.30Å
C	F	sing	1.40Å	1.34Å
C4	N	sing	1.47Å	1.47Å
N	C8	sing	1.47Å	1.51Å
C8	C7	sing	1.53Å	1.54Å
C8	H8	sing	1.09Å	1.10Å
C8	H8A	sing	1.09Å	1.10Å
C6	C7	sing	1.53Å	1.54Å
C7	H7	sing	1.09Å	1.10Å
C7	H7A	sing	1.09Å	1.10Å
C5	C6	sing	1.53Å	1.53Å
C6	C9	sing	1.51Å	1.44Å
C6	H6	sing	1.09Å	1.10Å
C4	C5	sing	1.53Å	1.51Å
C5	H5	sing	1.09Å	1.10Å
C5	H5A	sing	1.09Å	1.10Å
C4	H4	sing	1.09Å	1.10Å
C4	H4A	sing	1.09Å	1.10Å
N2	C9	doub	1.31Å	1.35Å	Aromatic
C9	O1	sing	1.34Å	1.25Å	Aromatic
N2	C10	sing	1.35Å	1.31Å	Aromatic
C11	C10	sing	1.48Å	1.42Å
C10	N1	doub	1.31Å	1.33Å	Aromatic
O1	N1	sing	1.21Å	1.41Å	Aromatic
N3	C11	doub	1.30Å	1.34Å	Aromatic
C11	S	sing	1.76Å	1.69Å	Aromatic
C13	S	sing	1.76Å	1.75Å	Aromatic
C12	C13	doub	1.34Å	1.40Å	Aromatic
C13	H13	sing	1.08Å	1.08Å
C12	N3	sing	1.31Å	1.39Å	Aromatic
C12	H12	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O	C3	N	120.2°	120.0°
O	C3	C2	120.3°	120.1°
N	C3	C2	119.4°	120.0°
C3	N	C4	119.5°	120.6°
C3	N	C8	117.3°	120.6°
C3	C2	C1	118.8°	109.5°
C3	C2	H2	106.5°	109.5°
C3	C2	H2A	106.5°	109.5°
C1	C2	H2	106.5°	109.4°
C1	C2	H2A	106.5°	109.4°
C2	C1	C	109.6°	109.5°
C2	C1	H1	109.4°	109.4°
C2	C1	H1A	109.4°	109.5°
H2	C2	H2A	112.3°	109.5°
C	C1	H1	109.4°	109.5°
C	C1	H1A	109.4°	109.5°
C1	C	F2	102.9°	109.5°
C1	C	F1	117.9°	109.5°
C1	C	F	110.9°	109.5°
H1	C1	H1A	109.5°	109.5°
F2	C	F1	101.5°	109.4°
F2	C	F	113.2°	109.4°
F1	C	F	109.9°	109.4°
C4	N	C8	122.4°	118.8°
N	C4	C5	112.8°	109.0°
N	C4	H4	108.4°	109.6°
N	C4	H4A	108.4°	109.6°
N	C8	C7	113.9°	108.8°
N	C8	H8	108.0°	109.6°
N	C8	H8A	108.0°	109.6°
C7	C8	H8	108.0°	109.6°
C7	C8	H8A	108.0°	109.6°
C8	C7	C6	107.7°	109.3°
C8	C7	H7	110.0°	109.5°
C8	C7	H7A	110.0°	109.5°
H8	C8	H8A	110.9°	109.7°
C6	C7	H7	110.0°	109.4°
C6	C7	H7A	110.0°	109.6°
C7	C6	C5	108.8°	109.6°
C7	C6	C9	108.1°	109.4°
C7	C6	H6	109.7°	109.5°
H7	C7	H7A	108.9°	109.5°
C5	C6	C9	106.0°	109.5°
C5	C6	H6	111.7°	109.4°
C6	C5	C4	106.1°	109.4°
C6	C5	H5	110.6°	109.5°
C6	C5	H5A	110.6°	109.5°
C9	C6	H6	112.4°	109.5°
C6	C9	N2	128.4°	126.4°
C6	C9	O1	119.8°	126.4°
C4	C5	H5	110.6°	109.6°
C4	C5	H5A	110.6°	109.4°
C5	C4	H4	108.4°	109.5°
C5	C4	H4A	108.4°	109.4°
H5	C5	H5A	108.2°	109.5°
H4	C4	H4A	110.5°	109.8°
N2	C9	O1	111.7°	107.2°
C9	N2	C10	104.5°	105.6°
C9	O1	N1	108.4°	110.1°
N2	C10	C11	119.1°	126.4°
N2	C10	N1	112.3°	107.1°
C11	C10	N1	128.5°	126.5°
C10	C11	N3	126.6°	125.5°
C10	C11	S	123.9°	125.5°
C10	N1	O1	103.1°	110.0°
N3	C11	S	109.4°	109.0°
C11	N3	C12	113.4°	117.1°
C11	S	C13	96.7°	89.8°
S	C13	C12	103.0°	108.2°
S	C13	H13	128.5°	125.9°
C12	C13	H13	128.5°	125.9°
C13	C12	N3	117.5°	115.8°
C13	C12	H12	121.3°	122.1°
N3	C12	H12	121.3°	122.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O	C3	N	C2	175.7°	179.7°
O	C3	C2	C1	29.2°	0.0°
O	C3	C2	H2	90.7°	120.0°
O	C3	C2	H2A	149.3°	120.0°
O	C3	N	C4	6.4°	179.8°
O	C3	N	C8	176.2°	0.0°
N	C3	C2	C1	146.4°	179.7°
N	C3	C2	H2	93.6°	59.7°
N	C3	C2	H2A	26.4°	60.3°
C3	N	C4	C8	169.3°	179.7°
C3	N	C8	C7	164.9°	126.4°
C3	N	C8	H8	75.1°	113.8°
C3	N	C8	H8A	44.9°	6.6°
C3	N	C4	C5	158.8°	126.4°
C3	N	C4	H4	38.8°	6.6°
C3	N	C4	H4A	81.2°	113.9°
C3	C2	C1	H2	120.0°	120.0°
C3	C2	C1	H2A	120.0°	120.0°
C3	C2	H2	H2A	116.2°	120.1°
C3	C2	C1	C	99.2°	180.0°
C3	C2	C1	H1	140.7°	60.0°
C3	C2	C1	H1A	20.8°	60.0°
C2	C3	N	C4	169.3°	0.5°
C2	C3	N	C8	0.5°	179.7°
C1	C2	H2	H2A	116.2°	119.9°
C2	C1	C	H1	120.0°	120.0°
C2	C1	C	H1A	120.0°	120.0°
C2	C1	H1	H1A	119.9°	120.0°
C2	C1	C	F2	59.6°	180.0°
C2	C1	C	F1	170.3°	60.0°
C2	C1	C	F	61.8°	60.0°
H2	C2	C1	C	20.8°	60.0°
H2	C2	C1	H1	99.3°	180.0°
H2	C2	C1	H1A	140.8°	60.0°
H2A	C2	C1	C	140.7°	60.0°
H2A	C2	C1	H1	20.7°	60.0°
H2A	C2	C1	H1A	99.2°	180.0°
C	C1	H1	H1A	119.9°	120.0°
C1	C	F2	F1	122.5°	120.0°
C1	C	F2	F	119.8°	120.0°
C1	C	F1	F	128.4°	120.0°
H1	C1	C	F2	179.6°	60.0°
H1	C1	C	F1	69.7°	180.0°
H1	C1	C	F	58.3°	60.0°
H1A	C1	C	F2	60.4°	60.0°
H1A	C1	C	F1	50.3°	60.0°
H1A	C1	C	F	178.2°	180.0°
F2	C	F1	F	120.2°	119.9°
C4	N	C8	C7	25.6°	53.4°
C4	N	C8	H8	94.4°	66.5°
C4	N	C8	H8A	145.6°	173.2°
N	C4	C5	C6	52.4°	54.4°
N	C4	C5	H4	120.0°	119.8°
N	C4	C5	H4A	120.0°	119.8°
N	C4	C5	H5	172.4°	174.5°
N	C4	C5	H5A	67.6°	65.5°
N	C4	H4	H4A	118.7°	120.4°
N	C8	C7	H8	120.0°	119.8°
N	C8	C7	H8A	120.0°	119.8°
N	C8	H8	H8A	118.2°	120.3°
N	C8	C7	C6	40.2°	54.6°
N	C8	C7	H7	160.2°	174.5°
N	C8	C7	H7A	79.8°	65.4°
C8	N	C4	C5	31.9°	53.3°
C8	N	C4	H4	151.9°	173.1°
C8	N	C4	H4A	88.1°	66.4°
C7	C8	H8	H8A	118.2°	120.3°
C8	C7	C6	H7	120.0°	119.9°
C8	C7	C6	H7A	120.0°	120.0°
C8	C7	H7	H7A	120.7°	120.1°
C8	C7	C6	C5	65.6°	61.4°
C8	C7	C6	C9	179.8°	178.6°
C8	C7	C6	H6	56.9°	58.6°
H8	C8	C7	C6	79.8°	65.2°
H8	C8	C7	H7	40.2°	54.7°
H8	C8	C7	H7A	160.2°	174.8°
H8A	C8	C7	C6	160.2°	174.4°
H8A	C8	C7	H7	79.8°	65.7°
H8A	C8	C7	H7A	40.3°	54.4°
C6	C7	H7	H7A	120.7°	120.1°
C7	C6	C5	C9	116.0°	120.0°
C7	C6	C5	H6	121.3°	120.0°
C7	C6	C9	H6	121.2°	120.0°
C7	C6	C5	C4	72.1°	61.2°
C7	C6	C5	H5	167.9°	178.6°
C7	C6	C5	H5A	47.9°	58.6°
C7	C6	C9	N2	107.9°	119.7°
C7	C6	C9	O1	67.9°	60.0°
H7	C7	C6	C5	174.4°	178.7°
H7	C7	C6	C9	59.8°	58.7°
H7	C7	C6	H6	63.1°	61.3°
H7A	C7	C6	C5	54.4°	58.6°
H7A	C7	C6	C9	60.2°	61.4°
H7A	C7	C6	H6	176.9°	178.6°
C5	C6	C9	H6	122.3°	119.9°
C6	C5	C4	H5	120.0°	120.1°
C6	C5	C4	H5A	120.0°	119.9°
C6	C5	H5	H5A	121.4°	120.0°
C6	C5	C4	H4	172.4°	174.2°
C6	C5	C4	H4A	67.6°	65.4°
C5	C6	C9	N2	8.6°	120.2°
C5	C6	C9	O1	175.6°	60.1°
C9	C6	C5	C4	171.9°	178.7°
C9	C6	C5	H5	51.8°	58.6°
C9	C6	C5	H5A	68.1°	61.4°
C6	C9	N2	O1	176.1°	179.8°
C6	C9	N2	C10	175.7°	180.0°
C6	C9	O1	N1	176.9°	179.8°
H6	C6	C5	C4	49.1°	58.8°
H6	C6	C5	H5	70.9°	61.3°
H6	C6	C5	H5A	169.2°	178.6°
H6	C6	C9	N2	130.9°	0.3°
H6	C6	C9	O1	53.3°	180.0°
C4	C5	H5	H5A	121.4°	120.0°
C5	C4	H4	H4A	118.6°	120.1°
H5	C5	C4	H4	67.6°	65.7°
H5	C5	C4	H4A	52.4°	54.7°
H5A	C5	C4	H4	52.4°	54.4°
H5A	C5	C4	H4A	172.4°	174.7°
C9	N2	C10	C11	178.2°	180.0°
C9	N2	C10	N1	1.1°	0.0°
N2	C9	O1	N1	0.5°	0.4°
O1	C9	N2	C10	0.3°	0.2°
C9	O1	N1	C10	1.1°	0.3°
N2	C10	C11	N1	176.5°	179.9°
N2	C10	N1	O1	1.4°	0.2°
N2	C10	C11	N3	1.8°	0.3°
N2	C10	C11	S	177.6°	179.9°
C11	C10	N1	O1	178.1°	179.7°
C10	C11	N3	S	176.3°	179.8°
C10	C11	S	C13	178.4°	180.0°
C10	C11	N3	C12	177.6°	179.8°
N1	C10	C11	N3	178.3°	179.8°
N1	C10	C11	S	5.9°	0.0°
N3	C11	S	C13	2.0°	0.2°
C11	N3	C12	C13	0.4°	0.5°
C11	N3	C12	H12	179.6°	179.8°
C11	S	C13	C12	2.1°	0.0°
C11	S	C13	H13	177.9°	180.0°
S	C11	N3	C12	1.2°	0.4°
S	C13	C12	H13	180.0°	180.0°
S	C13	C12	N3	1.8°	0.2°
S	C13	C12	H12	178.2°	180.0°
C13	C12	N3	H12	180.0°	179.8°
H13	C13	C12	N3	178.2°	179.8°
H13	C13	C12	H12	1.8°	0.0°

Definition date:	2011-07-20
Last modified:	2011-12-02
Release status:	REL
Processing site:	RCSB
Derived from:	3SDG