XPT

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
SN1	CL1	sing	2.02Å	1.30Å
SN1	C3	sing	1.81Å	2.15Å
C3	C4	sing	1.53Å	1.52Å
C3	H3	sing	1.09Å	1.10Å
C3	H3A	sing	1.09Å	1.10Å
C4	C5	sing	1.53Å	1.51Å
C4	H4	sing	1.09Å	1.10Å
C4	H4A	sing	1.09Å	1.10Å
C5	H5	sing	1.09Å	1.10Å
C5	H5A	sing	1.09Å	1.10Å
C5	H5B	sing	1.09Å	1.10Å
SN1	C6	sing	1.81Å	2.14Å
C7	C6	sing	1.53Å	1.52Å
C6	H6	sing	1.09Å	1.10Å
C6	H6A	sing	1.09Å	1.10Å
C7	C8	sing	1.53Å	1.52Å
C7	H7	sing	1.09Å	1.10Å
C7	H7A	sing	1.09Å	1.10Å
C8	H8	sing	1.09Å	1.10Å
C8	H8A	sing	1.09Å	1.10Å
C8	H8B	sing	1.09Å	1.10Å
C10	C9	sing	1.53Å	1.52Å
C9	SN1	sing	1.81Å	2.15Å
C9	H9	sing	1.09Å	1.10Å
C9	H9A	sing	1.09Å	1.10Å
C11	C10	sing	1.53Å	1.51Å
C10	H10	sing	1.09Å	1.10Å
C10	H10A	sing	1.09Å	1.10Å
C11	H11	sing	1.09Å	1.10Å
C11	H11A	sing	1.09Å	1.10Å
C11	H11B	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CL1	SN1	C3	110.4°	90.0°
CL1	SN1	C6	104.4°	90.0°
CL1	SN1	C9	114.9°	180.0°
SN1	C3	C4	111.3°	109.5°
SN1	C3	H3	108.9°	109.4°
SN1	C3	H3A	108.9°	109.5°
C3	SN1	C6	114.2°	120.0°
C3	SN1	C9	103.6°	90.0°
C4	C3	H3	108.9°	109.5°
C4	C3	H3A	108.9°	109.5°
C3	C4	C5	110.5°	109.5°
C3	C4	H4	109.2°	109.5°
C3	C4	H4A	109.1°	109.4°
H3	C3	H3A	110.1°	109.4°
C5	C4	H4	109.1°	109.5°
C5	C4	H4A	109.1°	109.5°
C4	C5	H5	109.5°	109.5°
C4	C5	H5A	109.5°	109.4°
C4	C5	H5B	109.5°	109.4°
H4	C4	H4A	109.8°	109.4°
H5	C5	H5A	109.4°	109.5°
H5	C5	H5B	109.4°	109.5°
H5A	C5	H5B	109.5°	109.5°
SN1	C6	C7	110.5°	109.4°
SN1	C6	H6	109.1°	109.5°
SN1	C6	H6A	109.1°	109.5°
C6	SN1	C9	109.7°	90.0°
C7	C6	H6	109.1°	109.5°
C7	C6	H6A	109.1°	109.5°
C6	C7	C8	111.3°	109.5°
C6	C7	H7	108.9°	109.5°
C6	C7	H7A	108.9°	109.5°
H6	C6	H6A	109.8°	109.5°
C8	C7	H7	108.9°	109.4°
C8	C7	H7A	108.9°	109.5°
C7	C8	H8	109.5°	109.5°
C7	C8	H8A	109.4°	109.5°
C7	C8	H8B	109.5°	109.5°
H7	C7	H7A	110.1°	109.5°
H8	C8	H8A	109.5°	109.5°
H8	C8	H8B	109.5°	109.5°
H8A	C8	H8B	109.5°	109.5°
C10	C9	SN1	111.0°	109.5°
C10	C9	H9	109.0°	109.5°
C10	C9	H9A	109.0°	109.4°
C9	C10	C11	111.1°	109.5°
C9	C10	H10	108.9°	109.4°
C9	C10	H10A	108.9°	109.5°
SN1	C9	H9	108.9°	109.5°
SN1	C9	H9A	108.9°	109.5°
H9	C9	H9A	110.0°	109.5°
C11	C10	H10	108.9°	109.5°
C11	C10	H10A	108.9°	109.5°
C10	C11	H11	109.5°	109.5°
C10	C11	H11A	109.5°	109.5°
C10	C11	H11B	109.4°	109.4°
H10	C10	H10A	110.0°	109.4°
H11	C11	H11A	109.5°	109.5°
H11	C11	H11B	109.4°	109.5°
H11A	C11	H11B	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CL1	SN1	C3	C6	117.3°	90.0°
CL1	SN1	C3	C9	123.5°	180.0°
CL1	SN1	C3	C4	67.8°	138.1°
CL1	SN1	C3	H3	172.3°	18.0°
CL1	SN1	C3	H3A	52.3°	101.9°
CL1	SN1	C6	C9	123.6°	180.0°
CL1	SN1	C6	C7	27.5°	0.0°
CL1	SN1	C6	H6	147.5°	120.0°
CL1	SN1	C6	H6A	92.5°	120.0°
CL1	SN1	C9	C10	36.8°	137.5°
CL1	SN1	C9	H9	156.9°	17.5°
CL1	SN1	C9	H9A	83.2°	102.6°
SN1	C3	C4	H3	120.0°	120.0°
SN1	C3	C4	H3A	120.0°	120.0°
SN1	C3	H3	H3A	119.2°	120.0°
SN1	C3	C4	C5	76.3°	172.8°
SN1	C3	C4	H4	43.7°	52.8°
SN1	C3	C4	H4A	163.7°	67.2°
C3	SN1	C6	C9	115.7°	90.0°
C3	SN1	C6	C7	148.2°	90.1°
C3	SN1	C6	H6	91.8°	30.0°
C3	SN1	C6	H6A	28.2°	150.0°
C3	SN1	C9	C10	157.3°	63.7°
C3	SN1	C9	H9	82.6°	176.3°
C3	SN1	C9	H9A	37.3°	56.2°
C4	C3	H3	H3A	119.3°	120.0°
C3	C4	C5	H4	120.0°	120.0°
C3	C4	C5	H4A	120.0°	120.0°
C3	C4	H4	H4A	119.6°	119.9°
C3	C4	C5	H5	180.0°	60.0°
C3	C4	C5	H5A	60.0°	180.0°
C3	C4	C5	H5B	60.0°	60.0°
C4	C3	SN1	C6	49.6°	48.1°
C4	C3	SN1	C9	168.8°	41.9°
H3	C3	C4	C5	163.7°	52.7°
H3	C3	C4	H4	76.3°	67.3°
H3	C3	C4	H4A	43.7°	172.8°
H3	C3	SN1	C6	70.4°	72.0°
H3	C3	SN1	C9	48.8°	162.0°
H3A	C3	C4	C5	43.7°	67.2°
H3A	C3	C4	H4	163.7°	172.8°
H3A	C3	C4	H4A	76.3°	52.9°
H3A	C3	SN1	C6	169.6°	168.1°
H3A	C3	SN1	C9	71.2°	78.1°
C5	C4	H4	H4A	119.6°	120.0°
C4	C5	H5	H5A	120.0°	120.0°
C4	C5	H5	H5B	120.0°	119.9°
C4	C5	H5A	H5B	120.0°	119.9°
H4	C4	C5	H5	60.0°	60.0°
H4	C4	C5	H5A	180.0°	60.0°
H4	C4	C5	H5B	60.0°	180.0°
H4A	C4	C5	H5	60.0°	180.0°
H4A	C4	C5	H5A	60.0°	60.0°
H4A	C4	C5	H5B	180.0°	60.0°
H5	C5	H5A	H5B	119.9°	120.1°
SN1	C6	C7	H6	120.0°	120.0°
SN1	C6	C7	H6A	120.0°	120.0°
SN1	C6	H6	H6A	119.6°	120.0°
SN1	C6	C7	C8	174.1°	180.0°
SN1	C6	C7	H7	54.1°	60.1°
SN1	C6	C7	H7A	65.9°	60.0°
C6	SN1	C9	C10	80.4°	176.3°
C6	SN1	C9	H9	39.6°	56.3°
C6	SN1	C9	H9A	159.6°	63.7°
C7	C6	H6	H6A	119.6°	120.0°
C6	C7	C8	H7	120.0°	119.9°
C6	C7	C8	H7A	120.0°	120.0°
C6	C7	H7	H7A	119.3°	120.0°
C6	C7	C8	H8	180.0°	180.0°
C6	C7	C8	H8A	60.0°	60.0°
C6	C7	C8	H8B	60.0°	60.0°
C7	C6	SN1	C9	96.1°	180.0°
H6	C6	C7	C8	65.9°	60.0°
H6	C6	C7	H7	174.0°	60.0°
H6	C6	C7	H7A	54.1°	NaN°
H6	C6	SN1	C9	23.9°	60.0°
H6A	C6	C7	C8	54.1°	60.0°
H6A	C6	C7	H7	65.9°	179.9°
H6A	C6	C7	H7A	174.1°	60.0°
H6A	C6	SN1	C9	143.9°	60.0°
C8	C7	H7	H7A	119.2°	120.0°
C7	C8	H8	H8A	120.0°	120.0°
C7	C8	H8	H8B	120.0°	120.0°
C7	C8	H8A	H8B	120.0°	120.0°
H7	C7	C8	H8	60.0°	60.0°
H7	C7	C8	H8A	180.0°	180.0°
H7	C7	C8	H8B	60.0°	60.0°
H7A	C7	C8	H8	60.0°	60.0°
H7A	C7	C8	H8A	60.0°	60.0°
H7A	C7	C8	H8B	180.0°	180.0°
H8	C8	H8A	H8B	120.0°	120.0°
C10	C9	SN1	H9	120.0°	120.0°
C10	C9	SN1	H9A	120.0°	119.9°
C10	C9	H9	H9A	119.4°	119.9°
C9	C10	C11	H10	120.0°	119.9°
C9	C10	C11	H10A	120.0°	120.1°
C9	C10	H10	H10A	119.3°	120.0°
C9	C10	C11	H11	180.0°	60.0°
C9	C10	C11	H11A	60.0°	180.0°
C9	C10	C11	H11B	60.0°	60.1°
SN1	C9	H9	H9A	119.3°	120.0°
SN1	C9	C10	C11	75.3°	171.8°
SN1	C9	C10	H10	44.7°	68.2°
SN1	C9	C10	H10A	164.7°	51.7°
H9	C9	C10	C11	44.7°	68.1°
H9	C9	C10	H10	164.7°	51.9°
H9	C9	C10	H10A	75.3°	171.8°
H9A	C9	C10	C11	164.7°	51.9°
H9A	C9	C10	H10	75.3°	171.8°
H9A	C9	C10	H10A	44.8°	68.2°
C11	C10	H10	H10A	119.3°	120.0°
C10	C11	H11	H11A	120.0°	120.0°
C10	C11	H11	H11B	120.0°	120.0°
C10	C11	H11A	H11B	120.0°	119.9°
H10	C10	C11	H11	60.0°	60.0°
H10	C10	C11	H11A	180.0°	60.1°
H10	C10	C11	H11B	60.0°	180.0°
H10A	C10	C11	H11	60.0°	180.0°
H10A	C10	C11	H11A	60.0°	59.9°
H10A	C10	C11	H11B	180.0°	60.0°
H11	C11	H11A	H11B	120.0°	120.0°

Definition date:	2010-11-24
Last modified:	2011-11-18
Release status:	REL
Processing site:	RCSB
Derived from:	3PO9