ATT

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.51Å	1.58Å
C1	N1	sing	1.46Å	1.50Å
C1	C4	sing	1.53Å	1.56Å
C1	H1	sing	1.09Å	1.10Å
C2	O1	doub	1.21Å	1.24Å
C2	N2	sing	1.35Å	1.32Å
C3	N2	sing	1.46Å	1.50Å
C3	H31	sing	1.09Å	1.07Å
C3	H32	sing	1.09Å	1.07Å
C3	H33	sing	1.09Å	1.09Å
C7	C8	doub	1.38Å	1.40Å	Aromatic
C7	C6	sing	1.38Å	1.41Å	Aromatic
C7	H7	sing	1.08Å	1.06Å
C8	C9	sing	1.38Å	1.40Å	Aromatic
C8	H8	sing	1.08Å	1.07Å
C9	C10	doub	1.38Å	1.39Å	Aromatic
C9	H9	sing	1.08Å	1.06Å
C10	C5	sing	1.38Å	1.40Å	Aromatic
C10	H10	sing	1.08Å	1.05Å
C11	N4	doub	1.32Å	1.26Å	Aromatic
C11	S1	sing	1.79Å	1.75Å	Aromatic
C11	N	sing	1.39Å	1.43Å
C12	N3	doub	1.32Å	1.33Å	Aromatic
C12	S1	sing	1.79Å	1.75Å	Aromatic
C12	S2	sing	1.76Å	1.62Å
N3	N4	sing	1.38Å	1.35Å	Aromatic
S2	HS2	sing	1.34Å	0.95Å
N	C	sing	1.35Å	1.31Å
N	HN	sing	0.97Å	1.03Å
C	O	doub	1.21Å	1.26Å
C	N1	sing	1.35Å	1.31Å
N1	HN1	sing	0.97Å	1.04Å
N2	HN2	sing	0.97Å	1.03Å
C4	C5	sing	1.51Å	1.53Å
C4	H41	sing	1.09Å	1.10Å
C4	H42	sing	1.09Å	1.11Å
C5	C6	doub	1.38Å	1.38Å	Aromatic
C6	H6	sing	1.08Å	1.06Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	N1	109.6°	109.4°
C2	C1	C4	119.9°	109.5°
C2	C1	H1	102.0°	109.5°
C1	C2	O1	124.2°	120.0°
C1	C2	N2	128.1°	120.1°
N1	C1	C4	111.6°	109.5°
N1	C1	H1	107.9°	109.5°
C1	N1	C	122.8°	120.0°
C1	N1	HN1	121.4°	120.0°
C4	C1	H1	104.6°	109.5°
C1	C4	C5	117.3°	109.4°
C1	C4	H41	106.0°	109.4°
C1	C4	H42	108.6°	109.5°
O1	C2	N2	107.7°	119.9°
C2	N2	C3	123.7°	120.0°
C2	N2	HN2	112.3°	120.0°
N2	C3	H31	109.1°	109.5°
N2	C3	H32	117.6°	109.5°
N2	C3	H33	107.8°	109.5°
C3	N2	HN2	123.5°	120.0°
H31	C3	H32	109.6°	109.4°
H31	C3	H33	104.8°	109.5°
H32	C3	H33	107.2°	109.5°
C8	C7	C6	118.7°	120.0°
C8	C7	H7	120.8°	120.0°
C7	C8	C9	119.9°	120.0°
C7	C8	H8	120.9°	120.0°
C6	C7	H7	120.5°	120.0°
C7	C6	C5	121.7°	120.0°
C7	C6	H6	120.4°	120.0°
C9	C8	H8	119.2°	120.0°
C8	C9	C10	120.1°	120.0°
C8	C9	H9	118.9°	120.0°
C10	C9	H9	121.0°	120.0°
C9	C10	C5	120.9°	120.0°
C9	C10	H10	120.9°	120.0°
C5	C10	H10	118.1°	120.0°
C10	C5	C4	122.4°	120.0°
C10	C5	C6	118.5°	120.0°
N4	C11	S1	110.6°	101.4°
N4	C11	N	121.9°	129.3°
C11	N4	N3	117.9°	119.9°
S1	C11	N	127.5°	129.3°
C11	S1	C12	88.5°	97.6°
C11	N	C	123.8°	120.0°
C11	N	HN	116.0°	120.0°
N3	C12	S1	110.7°	101.4°
N3	C12	S2	123.0°	129.3°
C12	N3	N4	112.2°	119.8°
S1	C12	S2	126.1°	129.3°
C12	S2	HS2	123.0°	100.0°
C	N	HN	118.7°	120.0°
N	C	O	118.8°	120.1°
N	C	N1	117.0°	120.0°
O	C	N1	123.4°	120.0°
C	N1	HN1	111.9°	120.0°
C5	C4	H41	113.6°	109.5°
C5	C4	H42	106.5°	109.5°
C4	C5	C6	118.9°	120.0°
H41	C4	H42	104.1°	109.5°
C5	C6	H6	117.1°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	N1	C4	135.3°	120.0°
C2	C1	N1	H1	110.3°	120.0°
C2	C1	C4	H1	113.4°	120.0°
C1	C2	O1	N2	178.4°	179.9°
C1	C2	N2	C3	4.7°	180.0°
C2	C1	N1	C	128.5°	90.1°
C2	C1	N1	HN1	75.4°	90.0°
C1	C2	N2	HN2	176.8°	0.0°
C2	C1	C4	C5	169.8°	180.0°
C2	C1	C4	H41	62.1°	60.0°
C2	C1	C4	H42	49.2°	60.0°
N1	C1	C4	H1	116.4°	120.0°
N1	C1	C2	O1	115.4°	149.9°
N1	C1	C2	N2	66.6°	30.0°
C1	N1	C	N	146.2°	180.0°
C1	N1	C	O	23.5°	0.1°
C1	N1	C	HN1	158.1°	179.9°
N1	C1	C4	C5	60.0°	60.0°
N1	C1	C4	H41	68.1°	60.0°
N1	C1	C4	H42	179.4°	180.0°
C4	C1	C2	O1	113.6°	90.0°
C4	C1	C2	N2	64.5°	90.0°
C1	C4	C5	C10	78.5°	90.0°
C4	C1	N1	C	96.1°	149.9°
C4	C1	N1	HN1	60.0°	29.9°
C1	C4	C5	H41	124.3°	119.9°
C1	C4	C5	H42	121.7°	120.0°
C1	C4	H41	H42	114.4°	120.0°
C1	C4	C5	C6	96.6°	90.3°
H1	C1	C2	O1	1.2°	30.0°
H1	C1	C2	N2	179.2°	150.0°
H1	C1	N1	C	18.2°	29.9°
H1	C1	N1	HN1	174.3°	150.0°
H1	C1	C4	C5	56.4°	60.0°
H1	C1	C4	H41	175.5°	180.0°
H1	C1	C4	H42	64.3°	60.0°
O1	C2	N2	C3	173.6°	0.0°
O1	C2	N2	HN2	1.5°	180.0°
C2	N2	C3	HN2	171.2°	180.0°
C2	N2	C3	H31	164.1°	180.0°
C2	N2	C3	H32	38.5°	60.0°
C2	N2	C3	H33	82.7°	60.0°
N2	C3	H31	H32	130.1°	120.0°
N2	C3	H31	H33	115.2°	120.0°
N2	C3	H32	H33	121.5°	120.0°
H31	C3	H32	H33	113.2°	120.0°
H31	C3	N2	HN2	24.7°	0.0°
H32	C3	N2	HN2	150.3°	120.0°
H33	C3	N2	HN2	88.5°	120.0°
C8	C7	C6	H7	176.7°	179.8°
C7	C8	C9	H8	177.4°	180.0°
C7	C8	C9	C10	5.5°	0.0°
C7	C8	C9	H9	174.5°	180.0°
C8	C7	C6	C5	0.1°	0.5°
C8	C7	C6	H6	169.2°	180.0°
C6	C7	C8	C9	4.5°	0.2°
C6	C7	C8	H8	178.1°	179.8°
C7	C6	C5	C10	3.6°	0.5°
C7	C6	C5	C4	171.6°	179.8°
C7	C6	C5	H6	169.4°	179.5°
H7	C7	C8	C9	178.8°	180.0°
H7	C7	C8	H8	1.5°	0.0°
H7	C7	C6	C5	176.6°	179.7°
H7	C7	C6	H6	7.5°	0.2°
C8	C9	C10	H9	180.0°	179.9°
C8	C9	C10	C5	1.9°	0.1°
C8	C9	C10	H10	174.1°	180.0°
H8	C8	C9	C10	177.1°	180.0°
H8	C8	C9	H9	2.9°	0.0°
C9	C10	C5	H10	176.1°	179.9°
C9	C10	C5	C4	172.4°	180.0°
C9	C10	C5	C6	2.7°	0.3°
H9	C9	C10	C5	178.1°	180.0°
H9	C9	C10	H10	5.9°	0.0°
C10	C5	C4	C6	175.1°	179.7°
C10	C5	C4	H41	157.2°	29.9°
C10	C5	C4	H42	43.3°	150.0°
C10	C5	C6	H6	173.1°	180.0°
H10	C10	C5	C4	3.7°	0.0°
H10	C10	C5	C6	178.7°	179.7°
N4	C11	S1	N	179.0°	179.7°
C11	N4	N3	C12	2.7°	0.5°
N4	C11	S1	C12	1.7°	0.3°
N4	C11	N	C	156.9°	0.4°
N4	C11	N	HN	9.1°	179.7°
C11	S1	C12	N3	3.2°	0.0°
C11	S1	C12	S2	178.2°	180.0°
S1	C11	N4	N3	0.1°	0.5°
S1	C11	N	C	24.1°	180.0°
S1	C11	N	HN	169.8°	0.1°
N	C11	S1	C12	179.2°	179.9°
N	C11	N4	N3	178.9°	179.9°
C11	N	C	HN	165.7°	180.0°
C11	N	C	O	11.3°	0.0°
C11	N	C	N1	158.9°	179.9°
N3	C12	S1	S2	175.0°	179.9°
N3	C12	S2	HS2	179.9°	0.1°
S1	C12	N3	N4	3.9°	0.2°
S1	C12	S2	HS2	5.5°	180.0°
S2	C12	N3	N4	179.1°	179.7°
N	C	O	N1	169.5°	179.9°
N	C	N1	HN1	11.9°	0.1°
HN	N	C	O	177.0°	179.9°
HN	N	C	N1	6.8°	0.0°
O	C	N1	HN1	178.4°	180.0°
C5	C4	H41	H42	115.4°	120.0°
C4	C5	C6	H6	2.2°	0.3°
H41	C4	C5	C6	27.8°	149.7°
H42	C4	C5	C6	141.7°	29.7°

Definition date:	1999-07-08
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	3USN