029

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C6	sing	1.53Å	1.64Å
C1	C2	sing	1.53Å	1.68Å
C1	H11A	sing	1.09Å	1.10Å
C1	H12	sing	1.09Å	1.10Å
C6	C7	sing	1.53Å	1.62Å
C6	C5	sing	1.53Å	1.56Å
C6	H6	sing	1.09Å	1.10Å
C7	N8	sing	1.47Å	1.53Å
C7	H71	sing	1.09Å	1.10Å
C7	H72	sing	1.09Å	1.10Å
N8	C9	sing	1.37Å	1.40Å
N8	HN8	sing	0.97Å	1.00Å
C9	N11	doub	1.30Å	1.35Å
C9	N10	sing	1.37Å	1.33Å
N11	H11	sing	0.97Å	1.00Å
N10	H101	sing	0.97Å	1.00Å
N10	H102	sing	0.97Å	1.00Å
C5	C4	sing	1.53Å	1.57Å
C5	H51	sing	1.09Å	1.10Å
C5	H52A	sing	1.09Å	1.10Å
C4	C3	sing	1.53Å	1.55Å
C4	H41	sing	1.09Å	1.10Å
C4	H42	sing	1.09Å	1.10Å
C3	C12	sing	1.51Å	1.56Å
C3	C2	sing	1.53Å	1.69Å
C3	H3	sing	1.09Å	1.10Å
C12	O13	doub	1.21Å	1.25Å
C2	H21	sing	1.09Å	1.10Å
C2	H22	sing	1.09Å	1.10Å
C12	OXT	sing	1.34Å	24.45Å
OXT	HXT	sing	0.97Å	0.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C6	C1	C2	111.5°	109.5°
C6	C1	H11A	108.8°	109.4°
C6	C1	H12	108.8°	109.5°
C1	C6	C7	122.2°	109.5°
C1	C6	C5	106.8°	109.5°
C1	C6	H6	102.3°	109.4°
C2	C1	H11A	108.8°	109.5°
C2	C1	H12	108.8°	109.5°
C1	C2	C3	116.2°	109.5°
C1	C2	H21	107.3°	109.5°
C1	C2	H22	107.3°	109.5°
H11A	C1	H12	110.1°	109.5°
C7	C6	C5	109.1°	109.5°
C7	C6	H6	99.7°	109.5°
C6	C7	N8	111.9°	109.5°
C6	C7	H71	108.7°	109.5°
C6	C7	H72	108.6°	109.5°
C5	C6	H6	117.3°	109.5°
C6	C5	C4	117.6°	109.5°
C6	C5	H51	106.9°	109.5°
C6	C5	H52A	106.9°	109.4°
N8	C7	H71	108.7°	109.5°
N8	C7	H72	108.7°	109.4°
C7	N8	C9	119.7°	120.0°
C7	N8	HN8	120.1°	120.0°
H71	C7	H72	110.3°	109.5°
C9	N8	HN8	120.1°	120.0°
N8	C9	N11	119.7°	119.9°
N8	C9	N10	120.2°	120.0°
N11	C9	N10	120.1°	120.0°
C9	N11	H11	112.0°	120.0°
C9	N10	H101	120.0°	120.0°
C9	N10	H102	120.0°	120.0°
H101	N10	H102	120.0°	120.0°
C4	C5	H51	106.8°	109.5°
C4	C5	H52A	106.9°	109.4°
C5	C4	C3	118.6°	109.5°
C5	C4	H41	106.5°	109.4°
C5	C4	H42	106.5°	109.5°
H51	C5	H52A	111.9°	109.5°
C3	C4	H41	106.5°	109.5°
C3	C4	H42	106.5°	109.5°
C4	C3	C12	105.6°	109.4°
C4	C3	C2	104.4°	109.5°
C4	C3	H3	120.4°	109.5°
H41	C4	H42	112.3°	109.4°
C12	C3	C2	121.9°	109.5°
C12	C3	H3	102.3°	109.5°
C3	C12	O13	120.9°	120.0°
C3	C12	OXT	120.5°	120.0°
C2	C3	H3	103.5°	109.5°
C3	C2	H21	107.3°	109.5°
C3	C2	H22	107.3°	109.5°
O13	C12	OXT	116.8°	120.0°
H21	C2	H22	111.5°	109.4°
C12	OXT	HXT	90.0°	117.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C6	C1	C2	H11A	120.0°	120.0°
C6	C1	C2	H12	120.0°	120.0°
C6	C1	H11A	H12	119.2°	120.0°
C1	C6	C7	C5	125.4°	120.0°
C1	C6	C7	H6	111.2°	120.0°
C1	C6	C5	H6	113.9°	120.0°
C1	C6	C7	N8	165.9°	175.0°
C1	C6	C7	H71	74.1°	55.0°
C1	C6	C7	H72	45.9°	65.0°
C1	C6	C5	C4	50.7°	59.9°
C1	C6	C5	H51	170.7°	180.0°
C1	C6	C5	H52A	69.3°	60.0°
C6	C1	C2	C3	6.0°	60.0°
C6	C1	C2	H21	126.0°	180.0°
C6	C1	C2	H22	114.0°	60.0°
C2	C1	H11A	H12	119.2°	120.0°
C2	C1	C6	C7	179.2°	180.0°
C2	C1	C6	C5	52.8°	60.0°
C2	C1	C6	H6	71.0°	60.0°
C1	C2	C3	C4	44.5°	60.0°
C1	C2	C3	C12	163.6°	60.0°
C1	C2	C3	H21	120.0°	120.0°
C1	C2	C3	H22	120.0°	120.0°
C1	C2	C3	H3	82.3°	180.0°
C1	C2	H21	H22	117.2°	120.0°
H11A	C1	C6	C7	59.2°	60.0°
H11A	C1	C6	C5	67.2°	60.0°
H11A	C1	C6	H6	169.0°	180.0°
H11A	C1	C2	C3	114.0°	60.0°
H11A	C1	C2	H21	6.0°	60.0°
H11A	C1	C2	H22	126.0°	180.0°
H12	C1	C6	C7	60.9°	60.0°
H12	C1	C6	C5	172.8°	180.0°
H12	C1	C6	H6	49.0°	60.0°
H12	C1	C2	C3	126.0°	180.0°
H12	C1	C2	H21	114.0°	60.0°
H12	C1	C2	H22	6.0°	60.0°
C7	C6	C5	H6	112.2°	120.0°
C6	C7	N8	H71	120.0°	120.0°
C6	C7	N8	H72	120.0°	120.0°
C6	C7	H71	H72	119.0°	120.0°
C6	C7	N8	C9	86.3°	180.0°
C6	C7	N8	HN8	93.6°	0.0°
C7	C6	C5	C4	175.4°	179.9°
C7	C6	C5	H51	55.4°	60.0°
C7	C6	C5	H52A	64.6°	60.0°
C5	C6	C7	N8	40.5°	65.0°
C5	C6	C7	H71	160.5°	175.0°
C5	C6	C7	H72	79.5°	55.0°
C6	C5	C4	H51	120.0°	120.1°
C6	C5	C4	H52A	120.0°	119.9°
C6	C5	H51	H52A	116.7°	120.0°
C6	C5	C4	C3	4.7°	59.9°
C6	C5	C4	H41	124.7°	60.1°
C6	C5	C4	H42	115.2°	180.0°
H6	C6	C7	N8	82.9°	55.0°
H6	C6	C7	H71	37.1°	65.0°
H6	C6	C7	H72	157.1°	175.0°
H6	C6	C5	C4	63.2°	60.0°
H6	C6	C5	H51	56.8°	60.1°
H6	C6	C5	H52A	176.8°	179.9°
N8	C7	H71	H72	119.0°	120.0°
C7	N8	C9	HN8	180.0°	179.9°
C7	N8	C9	N11	61.8°	180.0°
C7	N8	C9	N10	117.6°	0.0°
H71	C7	N8	C9	33.6°	60.0°
H71	C7	N8	HN8	146.4°	120.0°
H72	C7	N8	C9	153.7°	60.0°
H72	C7	N8	HN8	26.3°	119.9°
N8	C9	N11	N10	179.4°	180.0°
N8	C9	N11	H11	179.4°	180.0°
N8	C9	N10	H101	179.4°	0.0°
N8	C9	N10	H102	0.6°	180.0°
HN8	N8	C9	N11	118.2°	0.0°
HN8	N8	C9	N10	62.4°	180.0°
N11	C9	N10	H101	0.0°	180.0°
N11	C9	N10	H102	180.0°	0.0°
N10	C9	N11	H11	0.0°	0.0°
C9	N10	H101	H102	180.0°	180.0°
C4	C5	H51	H52A	116.7°	120.0°
C5	C4	C3	H41	120.0°	120.0°
C5	C4	C3	H42	120.0°	120.0°
C5	C4	H41	H42	116.2°	119.9°
C5	C4	C3	C12	178.7°	60.0°
C5	C4	C3	C2	51.6°	59.9°
C5	C4	C3	H3	63.9°	180.0°
H51	C5	C4	C3	115.3°	180.0°
H51	C5	C4	H41	4.7°	60.0°
H51	C5	C4	H42	124.8°	59.9°
H52A	C5	C4	C3	124.7°	60.0°
H52A	C5	C4	H41	115.3°	180.0°
H52A	C5	C4	H42	4.8°	60.1°
C3	C4	H41	H42	116.3°	120.0°
C4	C3	C12	C2	118.6°	120.0°
C4	C3	C12	H3	126.8°	120.0°
C4	C3	C2	H3	126.8°	120.1°
C4	C3	C12	O13	68.7°	0.0°
C4	C3	C2	H21	75.5°	180.0°
C4	C3	C2	H22	164.5°	60.1°
C4	C3	C12	OXT	127.0°	180.0°
H41	C4	C3	C12	58.8°	180.0°
H41	C4	C3	C2	171.6°	60.0°
H41	C4	C3	H3	56.1°	60.0°
H42	C4	C3	C12	61.3°	60.0°
H42	C4	C3	C2	68.4°	180.0°
H42	C4	C3	H3	176.1°	60.0°
C12	C3	C2	H3	114.0°	120.0°
C3	C12	O13	OXT	164.9°	180.0°
C12	C3	C2	H21	43.6°	60.0°
C12	C3	C2	H22	76.3°	180.0°
C3	C12	OXT	HXT	90.0°	180.0°
C2	C3	C12	O13	172.8°	120.0°
C3	C2	H21	H22	117.2°	120.0°
C2	C3	C12	OXT	8.4°	60.0°
H3	C3	C12	O13	58.1°	120.0°
H3	C3	C2	H21	157.7°	59.9°
H3	C3	C2	H22	37.7°	60.0°
H3	C3	C12	OXT	106.2°	60.0°
O13	C12	OXT	HXT	90.0°	0.0°

Definition date:	2011-02-25
Last modified:	2012-01-13
Release status:	REL
Processing site:	RCSB
Derived from:	1XM1