A3M

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.54Å	1.60Å
C1	C5	sing	1.55Å	1.59Å
C1	HC11	sing	1.09Å	1.12Å
C1	HC12	sing	1.09Å	1.11Å
C2	N3	sing	1.47Å	1.47Å
C2	HC21	sing	1.09Å	1.11Å
C2	HC22	sing	1.09Å	1.12Å
N3	C4	sing	1.47Å	1.48Å
N3	C14	sing	1.35Å	1.46Å
C4	C5	sing	1.55Å	1.55Å
C4	HC41	sing	1.09Å	1.12Å
C4	HC42	sing	1.09Å	1.11Å
C5	HC51	sing	1.09Å	1.11Å
C5	HC52	sing	1.09Å	1.11Å
C14	C15	sing	1.51Å	1.47Å
C14	O18	doub	1.21Å	1.38Å
C15	C16	sing	1.53Å	1.50Å
C15	N19	sing	1.47Å	1.50Å
C15	H15	sing	1.09Å	1.11Å
C16	C17	sing	1.53Å	1.47Å
C16	C26	sing	1.53Å	1.69Å
C16	H16	sing	1.09Å	1.12Å
C17	H171	sing	1.09Å	1.12Å
C17	H172	sing	1.09Å	1.11Å
C17	H173	sing	1.09Å	1.12Å
N19	H191	sing	1.01Å	1.02Å
N19	H192	sing	1.01Å	1.02Å
C26	H261	sing	1.09Å	1.12Å
C26	H262	sing	1.09Å	1.11Å
C26	H263	sing	1.09Å	1.12Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C5	103.2°	102.9°
C2	C1	HC11	114.6°	110.8°
C2	C1	HC12	114.6°	110.8°
C1	C2	N3	104.8°	107.3°
C1	C2	HC21	114.0°	109.9°
C1	C2	HC22	114.0°	109.8°
C5	C1	HC11	114.6°	110.7°
C5	C1	HC12	114.6°	110.7°
C1	C5	C4	99.4°	101.5°
C1	C5	HC51	116.1°	111.0°
C1	C5	HC52	116.1°	111.1°
HC11	C1	HC12	95.9°	110.7°
N3	C2	HC21	114.0°	109.9°
N3	C2	HC22	114.0°	109.9°
C2	N3	C4	104.6°	108.7°
C2	N3	C14	113.6°	125.6°
HC21	C2	HC22	96.5°	110.0°
C4	N3	C14	116.9°	125.7°
N3	C4	C5	101.5°	104.7°
N3	C4	HC41	115.2°	110.7°
N3	C4	HC42	115.2°	110.2°
N3	C14	C15	127.0°	120.0°
N3	C14	O18	117.4°	120.0°
C5	C4	HC41	115.3°	110.4°
C5	C4	HC42	115.3°	110.4°
C4	C5	HC51	116.1°	111.2°
C4	C5	HC52	116.0°	110.9°
HC41	C4	HC42	95.2°	110.4°
HC51	C5	HC52	94.4°	110.9°
C15	C14	O18	115.6°	120.0°
C14	C15	C16	118.4°	109.5°
C14	C15	N19	111.3°	109.5°
C14	C15	H15	100.9°	109.5°
C16	C15	N19	107.1°	109.5°
C16	C15	H15	105.6°	109.4°
C15	C16	C17	114.9°	109.5°
C15	C16	C26	110.3°	109.5°
C15	C16	H16	103.8°	109.5°
N19	C15	H15	113.6°	109.5°
C15	N19	H191	111.3°	106.7°
C15	N19	H192	111.6°	106.7°
C17	C16	C26	105.1°	109.4°
C17	C16	H16	109.2°	109.5°
C16	C17	H171	114.9°	109.5°
C16	C17	H172	110.2°	109.4°
C16	C17	H173	110.2°	109.4°
C26	C16	H16	113.8°	109.4°
C16	C26	H261	110.3°	109.4°
C16	C26	H262	111.9°	109.4°
C16	C26	H263	111.9°	109.5°
H171	C17	H172	110.3°	109.5°
H171	C17	H173	110.2°	109.5°
H172	C17	H173	100.1°	109.5°
H191	N19	H192	111.5°	106.7°
H261	C26	H262	111.9°	109.5°
H261	C26	H263	111.8°	109.5°
H262	C26	H263	98.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C5	HC11	125.3°	118.4°
C2	C1	C5	HC12	125.3°	118.4°
C2	C1	HC11	HC12	120.5°	123.3°
C1	C2	N3	HC21	125.3°	119.4°
C1	C2	N3	HC22	125.3°	119.4°
C1	C2	HC21	HC22	119.9°	121.0°
C1	C2	N3	C4	31.2°	1.3°
C1	C2	N3	C14	159.8°	179.0°
C2	C1	C5	C4	28.2°	35.7°
C2	C1	C5	HC51	153.4°	82.6°
C2	C1	C5	HC52	97.0°	153.6°
C5	C1	HC11	HC12	120.5°	123.2°
C5	C1	C2	N3	0.6°	22.2°
C5	C1	C2	HC21	125.9°	97.2°
C5	C1	C2	HC22	124.7°	141.6°
C1	C5	C4	N3	47.9°	37.3°
C1	C5	C4	HC51	125.2°	118.1°
C1	C5	C4	HC52	125.2°	118.0°
C1	C5	C4	HC41	173.1°	81.8°
C1	C5	C4	HC42	77.3°	155.9°
C1	C5	HC51	HC52	121.9°	123.9°
HC11	C1	C2	N3	125.8°	140.5°
HC11	C1	C2	HC21	108.9°	21.1°
HC11	C1	C2	HC22	0.6°	100.0°
HC11	C1	C5	C4	97.1°	154.0°
HC11	C1	C5	HC51	28.2°	35.8°
HC11	C1	C5	HC52	137.7°	88.0°
HC12	C1	C2	N3	124.7°	96.2°
HC12	C1	C2	HC21	0.6°	144.4°
HC12	C1	C2	HC22	110.0°	23.3°
HC12	C1	C5	C4	153.4°	82.8°
HC12	C1	C5	HC51	81.3°	159.0°
HC12	C1	C5	HC52	28.2°	35.2°
N3	C2	HC21	HC22	119.8°	121.2°
C2	N3	C4	C14	126.5°	179.7°
C2	N3	C4	C5	50.9°	24.5°
C2	N3	C4	HC41	176.2°	94.5°
C2	N3	C4	HC42	74.4°	143.2°
C2	N3	C14	C15	56.7°	180.0°
C2	N3	C14	O18	123.0°	0.0°
HC21	C2	N3	C4	156.5°	120.7°
HC21	C2	N3	C14	74.9°	59.6°
HC22	C2	N3	C4	94.1°	118.1°
HC22	C2	N3	C14	34.6°	61.6°
N3	C4	C5	HC41	125.2°	119.1°
N3	C4	C5	HC42	125.2°	118.5°
N3	C4	HC41	HC42	121.0°	122.2°
N3	C4	C5	HC51	173.1°	80.8°
N3	C4	C5	HC52	77.3°	155.4°
C4	N3	C14	C15	178.7°	0.4°
C4	N3	C14	O18	1.0°	179.7°
C14	N3	C4	C5	177.5°	155.9°
C14	N3	C4	HC41	57.3°	85.2°
C14	N3	C4	HC42	52.2°	37.2°
N3	C14	C15	O18	179.7°	180.0°
N3	C14	C15	C16	99.9°	89.9°
N3	C14	C15	N19	135.4°	150.0°
N3	C14	C15	H15	14.6°	30.0°
C5	C4	HC41	HC42	121.1°	122.3°
C4	C5	HC51	HC52	121.9°	123.9°
HC41	C4	C5	HC51	61.6°	160.1°
HC41	C4	C5	HC52	47.9°	36.2°
HC42	C4	C5	HC51	47.9°	37.7°
HC42	C4	C5	HC52	157.4°	86.1°
C14	C15	C16	N19	126.7°	120.0°
C14	C15	C16	H15	112.0°	120.0°
C14	C15	N19	H15	113.0°	120.0°
C14	C15	C16	C17	61.4°	180.0°
C14	C15	C16	C26	180.0°	60.1°
C14	C15	C16	H16	57.7°	59.9°
C14	C15	N19	H191	180.0°	60.0°
C14	C15	N19	H192	54.7°	173.8°
O18	C14	C15	C16	80.3°	90.0°
O18	C14	C15	N19	44.4°	30.0°
O18	C14	C15	H15	165.2°	150.0°
C16	C15	N19	H15	116.1°	120.0°
C15	C16	C17	C26	121.4°	120.0°
C15	C16	C17	H16	116.1°	120.1°
C15	C16	C26	H16	116.2°	120.0°
C15	C16	C17	H171	180.0°	180.0°
C15	C16	C17	H172	54.8°	60.0°
C15	C16	C17	H173	54.8°	60.0°
C16	C15	N19	H191	49.2°	60.0°
C16	C15	N19	H192	76.1°	53.7°
C15	C16	C26	H261	179.9°	60.0°
C15	C16	C26	H262	54.7°	60.0°
C15	C16	C26	H263	54.8°	180.0°
N19	C15	C16	C17	171.9°	60.0°
N19	C15	C16	C26	53.3°	60.0°
N19	C15	C16	H16	69.0°	180.0°
C15	N19	H191	H192	125.3°	113.7°
H15	C15	C16	C17	50.5°	60.0°
H15	C15	C16	C26	68.0°	180.0°
H15	C15	C16	H16	169.7°	60.0°
H15	C15	N19	H191	67.0°	180.0°
H15	C15	N19	H192	167.7°	66.2°
C17	C16	C26	H16	119.4°	119.9°
C16	C17	H171	H172	125.2°	120.0°
C16	C17	H171	H173	125.2°	120.0°
C16	C17	H172	H173	116.1°	120.0°
C17	C16	C26	H261	55.7°	60.1°
C17	C16	C26	H262	69.7°	180.0°
C17	C16	C26	H263	179.2°	60.0°
C26	C16	C17	H171	58.6°	60.0°
C26	C16	C17	H172	176.2°	180.0°
C26	C16	C17	H173	66.7°	60.0°
C16	C26	H261	H262	125.4°	119.9°
C16	C26	H261	H263	125.2°	120.1°
C16	C26	H262	H263	117.8°	120.0°
H16	C16	C17	H171	63.9°	59.9°
H16	C16	C17	H172	61.3°	60.1°
H16	C16	C17	H173	170.9°	179.9°
H16	C16	C26	H261	63.7°	180.0°
H16	C16	C26	H262	170.9°	60.0°
H16	C16	C26	H263	61.4°	59.9°
H171	C17	H172	H173	116.1°	120.0°
H261	C26	H262	H263	117.7°	120.0°

Definition date:	2002-10-21
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	1N1M