AIL

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	N2	sing	1.47Å	1.45Å
C1	C5	sing	1.52Å	1.52Å
C1	H11	sing	1.10Å	1.10Å
C1	H12	sing	1.09Å	1.10Å
N2	C3	sing	1.47Å	1.47Å
N2	HN2	sing	1.02Å	1.00Å
C3	C7	sing	1.50Å	1.54Å
C3	C4	sing	1.53Å	1.52Å
C3	H3	sing	1.09Å	1.10Å
C4	C5	sing	1.53Å	1.50Å
C4	H41	sing	1.10Å	1.10Å
C4	H42	sing	1.10Å	1.10Å
C5	C6	sing	1.52Å	1.53Å
C5	H5	sing	1.10Å	1.10Å
C6	N14	sing	1.42Å	1.45Å
C6	H61	sing	1.08Å	1.10Å
C6	H62	sing	1.08Å	1.10Å
C7	N9	sing	1.39Å	1.37Å
C7	O8	doub	1.23Å	1.23Å
N9	C10	sing	1.46Å	1.47Å
N9	C13	sing	1.46Å	1.47Å
C10	C11	sing	1.52Å	1.52Å
C10	H101	sing	1.10Å	1.10Å
C10	H102	sing	1.09Å	1.10Å
C11	S12	sing	1.81Å	1.78Å
C11	H111	sing	1.10Å	1.10Å
C11	H112	sing	1.09Å	1.10Å
S12	C13	sing	1.81Å	1.79Å
C13	H131	sing	1.09Å	1.10Å
C13	H132	sing	1.09Å	1.10Å
N14	C15	sing	1.40Å	1.36Å
N14	HN14	sing	1.02Å	1.00Å
C15	C21	sing	1.49Å	1.40Å
C15	O16	doub	1.23Å	1.24Å
N17	C21	sing	1.36Å	1.39Å	Aromatic
N17	C18	doub	1.32Å	1.36Å	Aromatic
C18	S19	sing	1.72Å	1.69Å	Aromatic
C18	H18	sing	1.08Å	1.08Å
S19	C20	sing	1.72Å	1.68Å	Aromatic
C20	C21	doub	1.35Å	1.41Å	Aromatic
C20	H20	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N2	C1	C5	105.6°	103.3°
N2	C1	H11	110.8°	110.4°
N2	C1	H12	111.6°	111.0°
C1	N2	C3	109.1°	105.6°
C1	N2	HN2	109.6°	111.5°
C5	C1	H11	110.8°	111.6°
C5	C1	H12	111.6°	112.1°
C1	C5	C4	102.0°	103.1°
C1	C5	C6	112.4°	113.3°
C1	C5	H5	113.8°	109.4°
H11	C1	H12	106.6°	108.5°
C3	N2	HN2	109.6°	112.7°
N2	C3	C7	104.8°	106.8°
N2	C3	C4	102.6°	107.1°
N2	C3	H3	119.1°	110.8°
C7	C3	C4	116.0°	112.0°
C7	C3	H3	106.4°	108.0°
C3	C7	N9	119.9°	115.7°
C3	C7	O8	116.5°	120.1°
C4	C3	H3	108.5°	112.0°
C3	C4	C5	101.8°	104.5°
C3	C4	H41	112.1°	111.8°
C3	C4	H42	113.8°	111.3°
C5	C4	H41	112.1°	111.2°
C5	C4	H42	113.7°	110.1°
C4	C5	C6	113.0°	113.5°
C4	C5	H5	113.1°	108.9°
H41	C4	H42	103.7°	107.9°
C6	C5	H5	102.9°	108.5°
C5	C6	N14	107.6°	109.7°
C5	C6	H61	110.1°	108.6°
C5	C6	H62	110.5°	108.9°
N14	C6	H61	110.1°	109.5°
N14	C6	H62	110.5°	109.4°
C6	N14	C15	121.8°	123.2°
C6	N14	HN14	119.1°	118.1°
H61	C6	H62	108.0°	110.7°
N9	C7	O8	123.7°	124.1°
C7	N9	C10	119.0°	121.1°
C7	N9	C13	125.6°	124.9°
C10	N9	C13	115.5°	113.7°
N9	C10	C11	110.1°	108.6°
N9	C10	H101	109.3°	107.2°
N9	C10	H102	109.1°	110.9°
N9	C13	S12	107.3°	107.3°
N9	C13	H131	110.2°	109.2°
N9	C13	H132	110.7°	109.3°
C11	C10	H101	109.3°	111.0°
C11	C10	H102	109.1°	111.6°
C10	C11	S12	107.2°	103.8°
C10	C11	H111	110.2°	111.0°
C10	C11	H112	110.7°	112.3°
H101	C10	H102	110.0°	107.5°
S12	C11	H111	110.3°	108.6°
S12	C11	H112	110.8°	112.0°
C11	S12	C13	95.5°	93.6°
H111	C11	H112	107.7°	109.0°
S12	C13	H131	110.2°	110.7°
S12	C13	H132	110.7°	111.0°
H131	C13	H132	107.8°	109.2°
C15	N14	HN14	119.1°	118.6°
N14	C15	C21	115.4°	116.6°
N14	C15	O16	123.4°	124.1°
C21	C15	O16	121.2°	119.2°
C15	C21	N17	124.1°	118.4°
C15	C21	C20	125.9°	122.1°
C21	N17	C18	114.5°	107.1°
N17	C21	C20	110.0°	119.5°
N17	C18	S19	111.4°	116.4°
N17	C18	H18	124.3°	122.2°
S19	C18	H18	124.3°	121.4°
C18	S19	C20	92.4°	89.2°
S19	C20	C21	111.8°	107.8°
S19	C20	H20	124.1°	121.5°
C21	C20	H20	124.1°	130.7°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N2	C1	C5	H11	120.0°	118.6°
N2	C1	C5	H12	121.5°	119.5°
N2	C1	H11	H12	121.6°	121.8°
C1	N2	C3	HN2	120.0°	122.0°
C1	N2	C3	C7	144.9°	97.0°
C1	N2	C3	C4	23.4°	23.2°
C1	N2	C3	H3	96.3°	145.7°
N2	C1	C5	C4	28.1°	39.1°
N2	C1	C5	C6	149.4°	162.3°
N2	C1	C5	H5	94.1°	76.6°
C5	C1	H11	H12	121.6°	124.0°
C5	C1	N2	C3	2.8°	38.9°
C5	C1	N2	HN2	117.3°	161.6°
C1	C5	C4	C3	41.9°	24.6°
C1	C5	C4	C6	120.9°	123.0°
C1	C5	C4	H5	122.6°	116.1°
C1	C5	C4	H41	78.1°	96.2°
C1	C5	C4	H42	164.6°	144.3°
C1	C5	C6	H5	122.8°	121.7°
C1	C5	C6	N14	65.0°	176.8°
C1	C5	C6	H61	55.0°	57.1°
C1	C5	C6	H62	174.2°	63.5°
H11	C1	N2	C3	122.7°	80.6°
H11	C1	N2	HN2	2.7°	42.2°
H11	C1	C5	C4	148.1°	79.5°
H11	C1	C5	C6	90.6°	43.7°
H11	C1	C5	H5	25.9°	164.8°
H12	C1	N2	C3	118.7°	159.1°
H12	C1	N2	HN2	121.3°	78.1°
H12	C1	C5	C4	93.4°	158.6°
H12	C1	C5	C6	28.0°	78.2°
H12	C1	C5	H5	144.5°	42.9°
N2	C3	C7	C4	112.3°	117.0°
N2	C3	C7	H3	127.0°	119.2°
N2	C3	C4	H3	126.8°	121.7°
N2	C3	C4	C5	40.5°	1.6°
N2	C3	C4	H41	79.5°	118.9°
N2	C3	C4	H42	163.2°	120.4°
N2	C3	C7	N9	168.0°	149.4°
N2	C3	C7	O8	11.9°	30.8°
HN2	N2	C3	C7	95.1°	25.0°
HN2	N2	C3	C4	143.4°	145.2°
HN2	N2	C3	H3	23.7°	92.4°
C7	C3	C4	H3	119.6°	121.5°
C7	C3	C4	C5	154.0°	118.4°
C7	C3	C4	H41	34.0°	2.0°
C7	C3	C4	H42	83.3°	122.8°
C3	C7	N9	O8	179.9°	179.7°
C3	C7	N9	C10	179.7°	179.7°
C3	C7	N9	C13	0.2°	6.5°
C3	C4	C5	H41	120.0°	120.8°
C3	C4	C5	H42	122.8°	119.7°
C3	C4	H41	H42	123.1°	122.7°
C3	C4	C5	C6	162.7°	147.6°
C3	C4	C5	H5	80.8°	91.5°
C4	C3	C7	N9	79.7°	93.6°
C4	C3	C7	O8	100.4°	86.2°
H3	C3	C4	C5	86.4°	120.1°
H3	C3	C4	H41	153.6°	119.5°
H3	C3	C4	H42	36.4°	1.3°
H3	C3	C7	N9	41.0°	30.2°
H3	C3	C7	O8	138.9°	150.0°
C5	C4	H41	H42	123.1°	120.8°
C4	C5	C6	H5	122.4°	121.2°
C4	C5	C6	N14	179.8°	59.6°
C4	C5	C6	H61	59.8°	60.0°
C4	C5	C6	H62	59.5°	179.3°
H41	C4	C5	C6	42.7°	26.8°
H41	C4	C5	H5	159.2°	147.7°
H42	C4	C5	C6	74.5°	92.7°
H42	C4	C5	H5	42.0°	28.2°
C5	C6	N14	H61	120.0°	119.2°
C5	C6	N14	H62	120.7°	119.4°
C5	C6	H61	H62	120.7°	119.5°
C5	C6	N14	C15	121.8°	90.0°
C5	C6	N14	HN14	58.2°	85.9°
H5	C5	C6	N14	57.8°	61.5°
H5	C5	C6	H61	177.8°	178.8°
H5	C5	C6	H62	62.9°	58.2°
N14	C6	H61	H62	120.8°	120.7°
C6	N14	C15	HN14	180.0°	175.9°
C6	N14	C15	C21	179.5°	178.9°
C6	N14	C15	O16	0.1°	0.1°
H61	C6	N14	C15	1.8°	150.9°
H61	C6	N14	HN14	178.2°	33.2°
H62	C6	N14	C15	117.5°	29.4°
H62	C6	N14	HN14	62.5°	154.7°
C7	N9	C10	C13	179.9°	174.4°
C7	N9	C10	C11	165.7°	154.4°
C7	N9	C10	H101	45.7°	85.6°
C7	N9	C10	H102	74.5°	31.4°
C7	N9	C13	S12	179.9°	176.8°
C7	N9	C13	H131	60.0°	63.2°
C7	N9	C13	H132	59.2°	56.3°
O8	C7	N9	C10	0.2°	0.0°
O8	C7	N9	C13	179.9°	173.7°
N9	C10	C11	H101	120.0°	117.6°
N9	C10	C11	H102	119.7°	122.5°
N9	C10	H101	H102	119.7°	119.2°
N9	C10	C11	S12	21.6°	37.5°
N9	C10	C11	H111	98.3°	78.9°
N9	C10	C11	H112	142.6°	158.7°
C10	N9	C13	S12	0.1°	9.1°
C10	N9	C13	H131	120.1°	110.9°
C10	N9	C13	H132	120.7°	129.6°
C13	N9	C10	C11	14.2°	31.2°
C13	N9	C10	H101	134.2°	88.8°
C13	N9	C10	H102	105.5°	154.2°
N9	C13	S12	C11	11.6°	12.0°
N9	C13	S12	H131	120.0°	119.1°
N9	C13	S12	H132	120.8°	119.4°
N9	C13	H131	H132	120.9°	119.5°
C11	C10	H101	H102	119.8°	122.3°
C10	C11	S12	H111	120.0°	118.2°
C10	C11	S12	H112	120.9°	121.4°
C10	C11	H111	H112	120.9°	124.2°
C10	C11	S12	C13	19.3°	28.2°
H101	C10	C11	S12	141.6°	80.0°
H101	C10	C11	H111	21.6°	163.5°
H101	C10	C11	H112	97.5°	41.1°
H102	C10	C11	S12	98.1°	160.1°
H102	C10	C11	H111	141.9°	43.6°
H102	C10	C11	H112	22.8°	78.8°
S12	C11	H111	H112	121.0°	122.2°
C11	S12	C13	H131	131.6°	131.1°
C11	S12	C13	H132	109.3°	107.4°
H111	C11	S12	C13	100.7°	90.0°
H112	C11	S12	C13	140.1°	149.6°
S12	C13	H131	H132	120.9°	122.5°
N14	C15	C21	O16	179.6°	179.0°
N14	C15	C21	N17	0.0°	0.1°
N14	C15	C21	C20	179.9°	180.0°
HN14	N14	C15	C21	0.5°	3.0°
HN14	N14	C15	O16	179.9°	175.9°
C15	C21	N17	C20	179.9°	179.9°
C15	C21	N17	C18	180.0°	180.0°
C15	C21	C20	S19	179.9°	180.0°
C15	C21	C20	H20	0.0°	0.1°
O16	C15	C21	N17	179.6°	178.9°
O16	C15	C21	C20	0.5°	1.0°
C21	N17	C18	S19	0.0°	0.0°
C21	N17	C18	H18	180.0°	179.9°
N17	C21	C20	S19	0.0°	0.1°
N17	C21	C20	H20	179.9°	180.0°
N17	C18	S19	H18	180.0°	179.9°
N17	C18	S19	C20	0.0°	0.1°
C18	N17	C21	C20	0.1°	0.1°
C18	S19	C20	C21	0.0°	0.1°
C18	S19	C20	H20	180.0°	180.0°
H18	C18	S19	C20	180.0°	179.8°
S19	C20	C21	H20	180.0°	179.9°

Definition date:	2007-01-18
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB