984

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N1	C2	sing	1.35Å	1.36Å	Aromatic
N1	C5	sing	1.38Å	1.53Å	Aromatic
N1	C6	sing	1.47Å	1.48Å
C2	N3	doub	1.30Å	1.38Å	Aromatic
C2	C16	sing	1.51Å	1.30Å
N3	C4	sing	1.35Å	1.47Å	Aromatic
C4	C5	doub	1.38Å	1.49Å	Aromatic
C4	C35	sing	1.48Å	1.49Å	Aromatic
C5	C36	sing	1.47Å	1.52Å	Aromatic
C6	C7	sing	1.53Å	1.52Å
C6	HC61	sing	1.09Å	1.12Å
C6	HC62	sing	1.09Å	1.11Å
C7	C10	sing	1.53Å	1.53Å
C7	HC71	sing	1.09Å	1.11Å
C7	HC72	sing	1.09Å	1.12Å
C10	H101	sing	1.09Å	1.11Å
C10	H102	sing	1.09Å	1.11Å
C10	H103	sing	1.09Å	1.12Å
C16	C17	sing	1.53Å	1.57Å
C16	C21	sing	1.53Å	1.56Å
C16	H16	sing	1.09Å	1.12Å
C17	C18	sing	1.53Å	1.57Å
C17	H171	sing	1.09Å	1.12Å
C17	H172	sing	1.09Å	1.11Å
C18	N19	sing	1.47Å	1.50Å
C18	H181	sing	1.09Å	1.11Å
C18	H182	sing	1.09Å	1.12Å
N19	C20	sing	1.47Å	1.48Å
N19	C31	sing	1.47Å	1.49Å
C20	C21	sing	1.53Å	1.57Å
C20	H201	sing	1.09Å	1.11Å
C20	H202	sing	1.09Å	1.12Å
C21	H211	sing	1.09Å	1.11Å
C21	H212	sing	1.09Å	1.11Å
C31	H311	sing	1.09Å	1.11Å
C31	H312	sing	1.09Å	1.11Å
C31	H313	sing	1.09Å	1.12Å
C35	C37	doub	1.39Å	1.41Å	Aromatic
C35	C41	sing	1.39Å	1.41Å	Aromatic
C36	C47	doub	1.40Å	1.42Å	Aromatic
C36	N51	sing	1.33Å	1.33Å	Aromatic
C37	C38	sing	1.38Å	1.39Å	Aromatic
C37	H37	sing	1.08Å	1.10Å
C38	C39	doub	1.39Å	1.42Å	Aromatic
C38	CL45	sing	1.74Å	1.71Å
C39	C40	sing	1.38Å	1.43Å	Aromatic
C39	CL46	sing	1.74Å	1.73Å
C40	C41	doub	1.38Å	1.44Å	Aromatic
C40	H40	sing	1.08Å	1.10Å
C41	H41	sing	1.08Å	1.10Å
C47	C48	sing	1.38Å	1.41Å	Aromatic
C47	H47	sing	1.08Å	1.10Å
C48	N49	doub	1.33Å	1.35Å	Aromatic
C48	H48	sing	1.08Å	1.10Å
N49	C50	sing	1.32Å	1.34Å	Aromatic
C50	N51	doub	1.32Å	1.33Å	Aromatic
C50	N54	sing	1.38Å	1.35Å
N54	C55	sing	1.46Å	1.45Å
N54	H54	sing	0.97Å	1.02Å
C55	C56	sing	1.53Å	1.53Å
C55	C57	sing	1.53Å	1.45Å
C55	H55	sing	1.09Å	1.11Å
C56	C57	sing	1.53Å	1.50Å
C56	H561	sing	1.09Å	1.11Å
C56	H562	sing	1.09Å	1.12Å
C57	H571	sing	1.09Å	1.11Å
C57	H572	sing	1.09Å	1.12Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	N1	C5	106.2°	107.3°
C2	N1	C6	122.5°	126.3°
N1	C2	N3	113.1°	109.6°
N1	C2	C16	133.4°	125.2°
C5	N1	C6	131.3°	126.3°
N1	C5	C4	106.5°	106.1°
N1	C5	C36	114.4°	126.9°
N1	C6	C7	113.1°	109.5°
N1	C6	HC61	110.9°	109.5°
N1	C6	HC62	110.9°	109.5°
N3	C2	C16	113.5°	125.2°
C2	N3	C4	110.1°	109.6°
C2	C16	C17	115.7°	109.6°
C2	C16	C21	114.3°	109.5°
C2	C16	H16	101.1°	109.5°
N3	C4	C5	104.0°	107.3°
N3	C4	C35	123.1°	126.3°
C5	C4	C35	132.9°	126.3°
C4	C5	C36	138.7°	126.9°
C4	C35	C37	120.7°	120.1°
C4	C35	C41	120.1°	120.1°
C5	C36	C47	117.1°	120.6°
C5	C36	N51	122.3°	120.6°
C7	C6	HC61	110.9°	109.5°
C7	C6	HC62	110.9°	109.4°
C6	C7	C10	113.7°	109.5°
C6	C7	HC71	110.7°	109.5°
C6	C7	HC72	110.7°	109.4°
HC61	C6	HC62	99.4°	109.4°
C10	C7	HC71	110.6°	109.5°
C10	C7	HC72	110.6°	109.5°
C7	C10	H101	110.6°	109.4°
C7	C10	H102	113.7°	109.5°
C7	C10	H103	110.6°	109.5°
HC71	C7	HC72	99.6°	109.5°
H101	C10	H102	110.7°	109.5°
H101	C10	H103	99.6°	109.4°
H102	C10	H103	110.7°	109.5°
C17	C16	C21	109.4°	109.0°
C17	C16	H16	107.0°	109.6°
C16	C17	C18	113.2°	109.2°
C16	C17	H171	110.8°	109.5°
C16	C17	H172	110.8°	109.5°
C21	C16	H16	108.6°	109.6°
C16	C21	C20	112.6°	109.2°
C16	C21	H211	111.1°	109.5°
C16	C21	H212	111.1°	109.6°
C18	C17	H171	110.8°	109.5°
C18	C17	H172	110.8°	109.5°
C17	C18	N19	112.1°	109.8°
C17	C18	H181	111.2°	109.4°
C17	C18	H182	111.2°	109.4°
H171	C17	H172	99.5°	109.6°
N19	C18	H181	111.2°	109.4°
N19	C18	H182	111.2°	109.4°
C18	N19	C20	112.4°	107.3°
C18	N19	C31	110.6°	106.7°
H181	C18	H182	99.1°	109.4°
C20	N19	C31	110.6°	106.7°
N19	C20	C21	112.9°	109.8°
N19	C20	H201	110.9°	109.4°
N19	C20	H202	110.9°	109.4°
N19	C31	H311	111.8°	109.4°
N19	C31	H312	110.6°	109.5°
N19	C31	H313	111.8°	109.5°
C21	C20	H201	111.0°	109.5°
C21	C20	H202	111.0°	109.4°
C20	C21	H211	111.1°	109.6°
C20	C21	H212	111.1°	109.5°
H201	C20	H202	99.4°	109.4°
H211	C21	H212	99.2°	109.6°
H311	C31	H312	111.7°	109.5°
H311	C31	H313	98.6°	109.4°
H312	C31	H313	111.8°	109.5°
C37	C35	C41	119.2°	119.8°
C35	C37	C38	122.1°	119.9°
C35	C37	H37	119.7°	120.1°
C35	C41	C40	119.7°	119.9°
C35	C41	H41	119.1°	120.1°
C47	C36	N51	120.5°	118.9°
C36	C47	C48	116.1°	118.5°
C36	C47	H47	122.2°	120.8°
C36	N51	C50	119.2°	120.6°
C38	C37	H37	118.2°	120.0°
C37	C38	C39	119.9°	120.1°
C37	C38	CL45	116.2°	120.0°
C39	C38	CL45	123.9°	119.9°
C38	C39	C40	119.4°	120.2°
C38	C39	CL46	122.6°	119.9°
C40	C39	CL46	118.0°	119.9°
C39	C40	C41	119.8°	120.2°
C39	C40	H40	119.7°	119.9°
C41	C40	H40	120.5°	119.9°
C40	C41	H41	121.2°	120.0°
C48	C47	H47	121.7°	120.7°
C47	C48	N49	122.0°	119.3°
C47	C48	H48	121.5°	120.3°
N49	C48	H48	116.5°	120.4°
C48	N49	C50	116.8°	121.1°
N49	C50	N51	125.4°	121.8°
N49	C50	N54	120.1°	119.1°
N51	C50	N54	114.5°	119.1°
C50	N54	C55	122.0°	120.0°
C50	N54	H54	107.7°	120.0°
C55	N54	H54	107.7°	120.0°
N54	C55	C56	88.2°	117.5°
N54	C55	C57	115.6°	117.5°
N54	C55	H55	109.6°	115.6°
C56	C55	C57	60.3°	60.0°
C56	C55	H55	148.8°	117.5°
C55	C56	C57	57.4°	60.0°
C55	C56	H561	136.5°	117.5°
C55	C56	H562	136.5°	117.5°
C57	C55	H55	126.5°	117.5°
C55	C57	C56	62.3°	60.0°
C55	C57	H571	133.7°	117.5°
C55	C57	H572	133.7°	117.6°
C57	C56	H561	136.5°	117.5°
C57	C56	H562	136.5°	117.5°
C56	C57	H571	133.7°	117.5°
C56	C57	H572	133.7°	117.5°
H561	C56	H562	68.4°	115.6°
H571	C57	H572	72.4°	115.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	N1	C5	C6	179.3°	179.7°
N1	C2	N3	C16	179.0°	179.9°
N1	C2	N3	C4	0.2°	0.1°
C2	N1	C5	C4	0.9°	0.4°
C2	N1	C5	C36	174.7°	180.0°
C2	N1	C6	C7	94.0°	90.0°
C2	N1	C6	HC61	31.3°	30.0°
C2	N1	C6	HC62	140.8°	150.0°
N1	C2	C16	C17	117.6°	119.9°
N1	C2	C16	C21	113.9°	120.5°
N1	C2	C16	H16	2.5°	0.3°
C5	N1	C2	N3	0.7°	0.2°
C5	N1	C2	C16	179.5°	179.7°
N1	C5	C4	N3	0.7°	0.4°
N1	C5	C4	C36	171.4°	179.6°
N1	C5	C4	C35	178.5°	179.9°
C5	N1	C6	C7	85.2°	90.3°
C5	N1	C6	HC61	149.5°	149.7°
C5	N1	C6	HC62	40.0°	29.7°
N1	C5	C36	C47	163.0°	40.2°
N1	C5	C36	N51	20.5°	139.6°
C6	N1	C2	N3	180.0°	180.0°
C6	N1	C2	C16	1.2°	0.0°
C6	N1	C5	C4	179.9°	179.9°
C6	N1	C5	C36	6.1°	0.2°
N1	C6	C7	HC61	125.3°	120.1°
N1	C6	C7	HC62	125.3°	120.0°
N1	C6	HC61	HC62	116.8°	120.0°
N1	C6	C7	C10	148.3°	180.0°
N1	C6	C7	HC71	86.4°	59.9°
N1	C6	C7	HC72	23.0°	60.1°
C2	N3	C4	C5	0.4°	0.3°
C2	N3	C4	C35	178.4°	180.0°
N3	C2	C16	C17	61.2°	60.0°
N3	C2	C16	C21	67.3°	59.6°
N3	C2	C16	H16	176.3°	179.8°
C16	C2	N3	C4	179.2°	180.0°
C2	C16	C17	C21	130.8°	119.8°
C2	C16	C17	H16	111.8°	120.2°
C2	C16	C21	H16	112.0°	120.2°
C2	C16	C17	C18	179.5°	175.4°
C2	C16	C17	H171	55.2°	64.7°
C2	C16	C17	H172	54.2°	55.5°
C2	C16	C21	C20	178.5°	175.5°
C2	C16	C21	H211	53.2°	55.5°
C2	C16	C21	H212	56.2°	64.6°
N3	C4	C5	C35	177.8°	179.7°
N3	C4	C5	C36	172.1°	179.9°
N3	C4	C35	C37	134.0°	139.7°
N3	C4	C35	C41	47.6°	40.1°
C5	C4	C35	C37	43.5°	39.9°
C5	C4	C35	C41	135.0°	140.3°
C4	C5	C36	C47	8.0°	140.3°
C4	C5	C36	N51	168.6°	40.0°
C35	C4	C5	C36	10.1°	0.3°
C4	C35	C37	C41	178.4°	179.8°
C4	C35	C37	C38	179.0°	179.7°
C4	C35	C37	H37	0.9°	0.2°
C4	C35	C41	C40	178.8°	180.0°
C4	C35	C41	H41	1.3°	0.0°
C5	C36	C47	N51	176.6°	179.7°
C5	C36	C47	C48	178.3°	180.0°
C5	C36	C47	H47	1.8°	0.1°
C5	C36	N51	C50	177.5°	179.8°
C7	C6	HC61	HC62	116.7°	120.0°
C6	C7	C10	HC71	125.3°	120.1°
C6	C7	C10	HC72	125.3°	119.9°
C6	C7	HC71	HC72	116.5°	120.0°
C6	C7	C10	H101	54.7°	179.9°
C6	C7	C10	H102	180.0°	60.1°
C6	C7	C10	H103	54.7°	60.0°
HC61	C6	C7	C10	23.0°	60.0°
HC61	C6	C7	HC71	148.3°	180.0°
HC61	C6	C7	HC72	102.3°	60.0°
HC62	C6	C7	C10	86.4°	60.0°
HC62	C6	C7	HC71	38.8°	60.0°
HC62	C6	C7	HC72	148.3°	180.0°
C10	C7	HC71	HC72	116.5°	120.0°
C7	C10	H101	H102	127.0°	120.0°
C7	C10	H101	H103	116.5°	120.0°
C7	C10	H102	H103	125.3°	120.1°
HC71	C7	C10	H101	180.0°	60.0°
HC71	C7	C10	H102	54.7°	60.0°
HC71	C7	C10	H103	70.6°	179.9°
HC72	C7	C10	H101	70.6°	60.0°
HC72	C7	C10	H102	54.7°	180.0°
HC72	C7	C10	H103	180.0°	59.9°
H101	C10	H102	H103	109.5°	120.0°
C17	C16	C21	H16	116.4°	119.9°
C16	C17	C18	H171	125.3°	120.0°
C16	C17	C18	H172	125.3°	119.8°
C16	C17	H171	H172	116.7°	120.1°
C16	C17	C18	N19	52.6°	61.3°
C16	C17	C18	H181	177.9°	58.7°
C16	C17	C18	H182	72.7°	178.6°
C17	C16	C21	C20	50.0°	55.6°
C17	C16	C21	H211	175.3°	64.3°
C17	C16	C21	H212	75.3°	175.5°
C21	C16	C17	C18	49.7°	55.6°
C21	C16	C17	H171	75.5°	175.5°
C21	C16	C17	H172	175.0°	64.3°
C16	C21	C20	N19	54.3°	61.4°
C16	C21	C20	H211	125.3°	119.9°
C16	C21	C20	H212	125.3°	120.0°
C16	C21	C20	H201	179.5°	58.7°
C16	C21	C20	H202	71.0°	178.6°
C16	C21	H211	H212	116.9°	120.2°
H16	C16	C17	C18	67.7°	64.4°
H16	C16	C17	H171	167.0°	55.5°
H16	C16	C17	H172	57.5°	175.8°
H16	C16	C21	C20	66.4°	64.3°
H16	C16	C21	H211	58.8°	175.7°
H16	C16	C21	H212	168.3°	55.6°
C18	C17	H171	H172	116.7°	120.1°
C17	C18	N19	H181	125.3°	120.1°
C17	C18	N19	H182	125.3°	120.1°
C17	C18	H181	H182	117.1°	119.9°
C17	C18	N19	C20	54.8°	65.6°
C17	C18	N19	C31	179.0°	179.7°
H171	C17	C18	N19	72.7°	178.7°
H171	C17	C18	H181	52.6°	61.2°
H171	C17	C18	H182	162.1°	58.6°
H172	C17	C18	N19	177.8°	58.5°
H172	C17	C18	H181	56.9°	178.6°
H172	C17	C18	H182	52.6°	61.6°
N19	C18	H181	H182	117.1°	119.8°
C18	N19	C20	C31	124.2°	114.1°
C18	N19	C20	C21	55.8°	65.6°
C18	N19	C20	H201	178.9°	54.5°
C18	N19	C20	H202	69.4°	174.3°
C18	N19	C31	H311	54.7°	180.0°
C18	N19	C31	H312	180.0°	60.0°
C18	N19	C31	H313	54.7°	60.0°
H181	C18	N19	C20	179.9°	54.5°
H181	C18	N19	C31	55.8°	59.6°
H182	C18	N19	C20	70.5°	174.3°
H182	C18	N19	C31	53.7°	60.2°
N19	C20	C21	H201	125.3°	120.1°
N19	C20	C21	H202	125.3°	120.1°
N19	C20	H201	H202	116.8°	119.8°
N19	C20	C21	H211	179.6°	58.5°
N19	C20	C21	H212	71.0°	178.7°
C20	N19	C31	H311	180.0°	65.5°
C20	N19	C31	H312	54.8°	54.5°
C20	N19	C31	H313	70.5°	174.5°
C31	N19	C20	C21	180.0°	179.7°
C31	N19	C20	H201	54.7°	59.6°
C31	N19	C20	H202	54.7°	60.2°
N19	C31	H311	H312	124.6°	120.0°
N19	C31	H311	H313	117.7°	120.0°
N19	C31	H312	H313	125.3°	120.0°
C21	C20	H201	H202	116.8°	119.9°
C20	C21	H211	H212	117.0°	120.2°
H201	C20	C21	H211	55.2°	178.6°
H201	C20	C21	H212	54.3°	61.2°
H202	C20	C21	H211	54.3°	61.6°
H202	C20	C21	H212	163.8°	58.6°
H311	C31	H312	H313	109.4°	120.0°
C35	C37	C38	H37	180.0°	179.5°
C35	C37	C38	C39	1.4°	0.5°
C35	C37	C38	CL45	179.9°	179.8°
C37	C35	C41	C40	0.3°	0.2°
C37	C35	C41	H41	179.7°	179.8°
C41	C35	C37	C38	0.6°	0.5°
C41	C35	C37	H37	179.4°	180.0°
C35	C41	C40	C39	0.9°	0.1°
C35	C41	C40	H41	180.0°	180.0°
C35	C41	C40	H40	179.1°	180.0°
C36	C47	C48	H47	180.0°	179.9°
C36	C47	C48	N49	1.2°	0.0°
C36	C47	C48	H48	178.8°	180.0°
C47	C36	N51	C50	1.0°	0.5°
N51	C36	C47	C48	1.6°	0.3°
N51	C36	C47	H47	178.4°	179.8°
C36	N51	C50	N49	0.1°	0.5°
C36	N51	C50	N54	179.6°	179.8°
C37	C38	C39	CL45	178.6°	179.7°
C37	C38	C39	C40	1.9°	0.2°
C37	C38	C39	CL46	178.7°	179.7°
H37	C37	C38	C39	178.6°	180.0°
H37	C37	C38	CL45	0.2°	0.2°
C38	C39	C40	CL46	179.3°	180.0°
C38	C39	C40	C41	1.7°	0.1°
C38	C39	C40	H40	178.3°	179.9°
CL45	C38	C39	C40	179.4°	180.0°
CL45	C38	C39	CL46	0.1°	0.0°
C39	C40	C41	H40	180.0°	179.9°
C39	C40	C41	H41	179.1°	179.9°
CL46	C39	C40	C41	179.0°	180.0°
CL46	C39	C40	H40	1.0°	0.1°
H40	C40	C41	H41	0.9°	0.1°
C47	C48	N49	H48	180.0°	180.0°
C47	C48	N49	C50	0.2°	0.1°
H47	C47	C48	N49	178.8°	180.0°
H47	C47	C48	H48	1.2°	0.1°
C48	N49	C50	N51	0.6°	0.3°
C48	N49	C50	N54	179.2°	180.0°
H48	C48	N49	C50	179.8°	180.0°
N49	C50	N51	N54	179.8°	179.7°
N49	C50	N54	C55	99.5°	0.0°
N49	C50	N54	H54	25.8°	180.0°
N51	C50	N54	C55	80.8°	179.7°
N51	C50	N54	H54	154.0°	0.3°
C50	N54	C55	H54	125.3°	180.0°
C50	N54	C55	C56	167.4°	150.0°
C50	N54	C55	C57	111.8°	141.4°
C50	N54	C55	H55	38.9°	4.3°
N54	C55	C56	C57	121.1°	107.5°
N54	C55	C56	H55	126.5°	145.1°
N54	C55	C57	H55	144.9°	145.0°
N54	C55	C56	H561	113.6°	145.1°
N54	C55	C56	H562	4.1°	0.1°
N54	C55	C57	H571	53.6°	0.0°
N54	C55	C57	H572	163.1°	145.0°
H54	N54	C55	C56	67.4°	30.0°
H54	N54	C55	C57	122.9°	38.6°
H54	N54	C55	H55	86.4°	175.7°
C56	C55	C57	H55	143.4°	107.5°
C55	C56	C57	H561	125.3°	107.5°
C55	C56	C57	H562	125.3°	107.5°
C55	C56	H561	H562	135.7°	145.7°
C56	C55	C57	H571	125.3°	107.4°
C56	C55	C57	H572	125.3°	107.5°
C55	C57	H571	H572	134.3°	145.8°
H55	C55	C56	H561	12.9°	0.0°
H55	C55	C56	H562	122.4°	145.0°
H55	C55	C57	H571	91.3°	145.1°
H55	C55	C57	H572	18.1°	0.0°
C57	C56	H561	H562	135.7°	145.7°
C56	C57	H571	H572	134.3°	145.7°
H561	C56	C57	H571	109.4°	145.0°
H561	C56	C57	H572	0.0°	0.0°
H562	C56	C57	H571	0.0°	0.0°
H562	C56	C57	H572	109.4°	145.0°

Definition date:	2003-06-13
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	1PMN