T1A

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
AS	C1	sing	0.00Å	1.90Å
AS	C3	sing	0.00Å	1.89Å
AS	C5	sing	0.00Å	1.90Å
AS	C7	sing	0.00Å	1.90Å
C1	C2	sing	0.00Å	1.51Å
C1	H11	sing	0.00Å	1.12Å
C1	H12	sing	0.00Å	1.12Å
C2	H21	sing	0.00Å	1.12Å
C2	H22	sing	0.00Å	1.11Å
C2	H23	sing	0.00Å	1.12Å
C3	C4	sing	0.00Å	1.51Å
C3	H31	sing	0.00Å	1.11Å
C3	H32	sing	0.00Å	1.11Å
C4	H41	sing	0.00Å	1.11Å
C4	H42	sing	0.00Å	1.12Å
C4	H43	sing	0.00Å	1.12Å
C5	C6	sing	0.00Å	1.51Å
C5	H51	sing	0.00Å	1.12Å
C5	H52	sing	0.00Å	1.12Å
C6	H61	sing	0.00Å	1.11Å
C6	H62	sing	0.00Å	1.12Å
C6	H63	sing	0.00Å	1.11Å
C7	C8	sing	0.00Å	1.51Å
C7	H71	sing	0.00Å	1.11Å
C7	H72	sing	0.00Å	1.11Å
C8	H81	sing	0.00Å	1.11Å
C8	H82	sing	0.00Å	1.12Å
C8	H83	sing	0.00Å	1.11Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	AS	C3	110.0°	90.0°
C1	AS	C5	110.2°	90.0°
C1	AS	C7	109.2°	90.0°
AS	C1	C2	110.0°	90.0°
AS	C1	H11	112.1°	90.0°
AS	C1	H12	112.0°	90.0°
C3	AS	C5	109.2°	90.0°
C3	AS	C7	109.6°	90.0°
AS	C3	C4	109.9°	90.0°
AS	C3	H31	112.0°	90.0°
AS	C3	H32	112.0°	90.0°
C5	AS	C7	108.6°	90.0°
AS	C5	C6	110.1°	90.0°
AS	C5	H51	111.9°	90.0°
AS	C5	H52	112.0°	90.0°
AS	C7	C8	110.6°	90.0°
AS	C7	H71	111.8°	90.0°
AS	C7	H72	111.8°	90.0°
C2	C1	H11	112.0°	90.0°
C2	C1	H12	112.0°	90.0°
C1	C2	H21	110.0°	90.0°
C1	C2	H22	112.0°	90.0°
C1	C2	H23	112.0°	90.0°
H11	C1	H12	98.4°	90.0°
H21	C2	H22	112.0°	90.0°
H21	C2	H23	111.9°	90.0°
H22	C2	H23	98.5°	90.0°
C4	C3	H31	112.0°	90.0°
C4	C3	H32	112.0°	90.0°
C3	C4	H41	110.0°	90.0°
C3	C4	H42	112.1°	90.0°
C3	C4	H43	112.1°	90.0°
H31	C3	H32	98.4°	90.0°
H41	C4	H42	112.0°	90.0°
H41	C4	H43	112.0°	90.0°
H42	C4	H43	98.4°	90.0°
C6	C5	H51	112.0°	90.0°
C6	C5	H52	112.0°	90.0°
C5	C6	H61	110.1°	90.0°
C5	C6	H62	111.9°	90.0°
C5	C6	H63	112.0°	90.0°
H51	C5	H52	98.4°	90.0°
H61	C6	H62	112.0°	90.0°
H61	C6	H63	112.0°	90.0°
H62	C6	H63	98.5°	90.0°
C8	C7	H71	111.8°	90.0°
C8	C7	H72	111.8°	90.0°
C7	C8	H81	110.6°	90.0°
C7	C8	H82	111.8°	90.0°
C7	C8	H83	111.8°	90.0°
H71	C7	H72	98.6°	90.0°
H81	C8	H82	111.8°	90.0°
H81	C8	H83	111.8°	90.0°
H82	C8	H83	98.5°	90.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	AS	C3	C5	121.1°	90.0°
C1	AS	C3	C7	120.1°	90.0°
C1	AS	C5	C7	119.6°	90.0°
AS	C1	C2	H11	125.3°	90.0°
AS	C1	C2	H12	125.3°	90.0°
AS	C1	H11	H12	118.0°	90.0°
AS	C1	C2	H21	180.0°	90.0°
AS	C1	C2	H22	54.8°	90.0°
AS	C1	C2	H23	54.8°	90.0°
C1	AS	C3	C4	59.6°	90.0°
C1	AS	C3	H31	65.6°	90.0°
C1	AS	C3	H32	175.1°	90.0°
C1	AS	C5	C6	178.6°	90.0°
C1	AS	C5	H51	56.1°	90.0°
C1	AS	C5	H52	53.3°	90.0°
C1	AS	C7	C8	53.3°	90.0°
C1	AS	C7	H71	178.6°	90.0°
C1	AS	C7	H72	71.9°	90.0°
C3	AS	C5	C7	119.5°	90.0°
C3	AS	C1	C2	62.7°	90.0°
C3	AS	C1	H11	62.6°	90.0°
C3	AS	C1	H12	172.1°	90.0°
AS	C3	C4	H31	125.2°	90.0°
AS	C3	C4	H32	125.3°	90.0°
AS	C3	H31	H32	118.0°	90.0°
AS	C3	C4	H41	180.0°	90.0°
AS	C3	C4	H42	54.7°	90.0°
AS	C3	C4	H43	54.8°	90.0°
C3	AS	C5	C6	57.7°	90.0°
C3	AS	C5	H51	177.0°	90.0°
C3	AS	C5	H52	67.6°	90.0°
C3	AS	C7	C8	173.9°	90.0°
C3	AS	C7	H71	60.9°	90.0°
C3	AS	C7	H72	48.6°	90.0°
C5	AS	C1	C2	176.9°	90.0°
C5	AS	C1	H11	57.9°	90.0°
C5	AS	C1	H12	51.6°	90.0°
C5	AS	C3	C4	61.5°	90.0°
C5	AS	C3	H31	173.3°	90.0°
C5	AS	C3	H32	63.8°	90.0°
AS	C5	C6	H51	125.3°	90.0°
AS	C5	C6	H52	125.3°	90.0°
AS	C5	H51	H52	117.9°	90.0°
AS	C5	C6	H61	180.0°	90.0°
AS	C5	C6	H62	54.8°	90.0°
AS	C5	C6	H63	54.7°	90.0°
C5	AS	C7	C8	66.9°	90.0°
C5	AS	C7	H71	58.4°	90.0°
C5	AS	C7	H72	167.8°	90.0°
C7	AS	C1	C2	57.7°	90.0°
C7	AS	C1	H11	177.1°	90.0°
C7	AS	C1	H12	67.6°	90.0°
C7	AS	C3	C4	179.7°	90.0°
C7	AS	C3	H31	54.5°	90.0°
C7	AS	C3	H32	55.0°	90.0°
C7	AS	C5	C6	61.8°	90.0°
C7	AS	C5	H51	63.5°	90.0°
C7	AS	C5	H52	172.9°	90.0°
AS	C7	C8	H71	125.3°	90.0°
AS	C7	C8	H72	125.2°	90.0°
AS	C7	H71	H72	117.7°	90.0°
AS	C7	C8	H81	180.0°	90.0°
AS	C7	C8	H82	54.7°	90.0°
AS	C7	C8	H83	54.7°	90.0°
C2	C1	H11	H12	117.9°	90.0°
C1	C2	H21	H22	125.2°	90.0°
C1	C2	H21	H23	125.2°	90.0°
C1	C2	H22	H23	118.0°	90.0°
H11	C1	C2	H21	54.7°	90.0°
H11	C1	C2	H22	180.0°	90.0°
H11	C1	C2	H23	70.5°	90.0°
H12	C1	C2	H21	54.8°	90.0°
H12	C1	C2	H22	70.5°	90.0°
H12	C1	C2	H23	179.9°	90.0°
H21	C2	H22	H23	117.9°	90.0°
C4	C3	H31	H32	117.9°	90.0°
C3	C4	H41	H42	125.3°	90.0°
C3	C4	H41	H43	125.3°	90.0°
C3	C4	H42	H43	118.0°	90.0°
H31	C3	C4	H41	54.7°	90.0°
H31	C3	C4	H42	180.0°	90.0°
H31	C3	C4	H43	70.5°	90.0°
H32	C3	C4	H41	54.7°	90.0°
H32	C3	C4	H42	70.6°	90.0°
H32	C3	C4	H43	179.9°	90.0°
H41	C4	H42	H43	117.9°	90.0°
C6	C5	H51	H52	117.9°	90.0°
C5	C6	H61	H62	125.2°	90.0°
C5	C6	H61	H63	125.3°	90.0°
C5	C6	H62	H63	117.9°	90.0°
H51	C5	C6	H61	54.8°	90.0°
H51	C5	C6	H62	180.0°	90.0°
H51	C5	C6	H63	70.5°	90.0°
H52	C5	C6	H61	54.7°	90.0°
H52	C5	C6	H62	70.5°	90.0°
H52	C5	C6	H63	180.0°	90.0°
H61	C6	H62	H63	118.0°	90.0°
C8	C7	H71	H72	117.7°	90.0°
C7	C8	H81	H82	125.3°	90.0°
C7	C8	H81	H83	125.3°	90.0°
C7	C8	H82	H83	117.7°	90.0°
H71	C7	C8	H81	54.7°	90.0°
H71	C7	C8	H82	180.0°	90.0°
H71	C7	C8	H83	70.6°	90.0°
H72	C7	C8	H81	54.8°	90.0°
H72	C7	C8	H82	70.5°	90.0°
H72	C7	C8	H83	179.9°	90.0°
H81	C8	H82	H83	117.7°	90.0°

Definition date:	2005-04-09
Last modified:	2011-06-04
Release status:	REL
Processing site:	EBI
Derived from:	2BOC