LT3

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C12	C1	sing	1.57Å	1.54Å
C2	C1	sing	1.56Å	1.51Å
C1	C9	sing	1.53Å	1.51Å
C1	H1	sing	1.09Å	1.10Å
N1	C12	sing	1.47Å	1.47Å
N1	HN1	sing	1.01Å	1.00Å
N1	HN1A	sing	1.01Å	1.00Å
C2	C3	sing	1.55Å	1.52Å
C4	C3	sing	1.59Å	1.52Å
C3	H3	sing	1.09Å	1.10Å
C3	H3A	sing	1.09Å	1.10Å
C10	C5	doub	1.38Å	1.40Å	Aromatic
C11	C5	sing	1.51Å	1.53Å
C5	C6	sing	1.38Å	1.39Å	Aromatic
C6	C7	doub	1.38Å	1.39Å	Aromatic
C6	H6	sing	1.08Å	1.08Å
C10	C9	sing	1.39Å	1.39Å	Aromatic
C9	C8	doub	1.38Å	1.39Å	Aromatic
C2	H2	sing	1.09Å	1.10Å
C2	H2A	sing	1.09Å	1.10Å
C12	C4	sing	1.57Å	1.54Å
C4	C10	sing	1.53Å	1.54Å
C4	H4	sing	1.09Å	1.10Å
C12	H12	sing	1.09Å	1.10Å
C8	C7	sing	1.39Å	1.39Å	Aromatic
C7	H7	sing	1.08Å	1.08Å
C8	H8	sing	1.08Å	1.08Å
F2	C11	sing	1.40Å	1.33Å
F1	C11	sing	1.40Å	1.33Å
C11	F3	sing	1.40Å	1.33Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C12	C1	C2	90.0°	101.1°
C12	C1	C9	95.4°	100.0°
C12	C1	H1	131.7°	116.5°
C1	C12	N1	112.9°	112.4°
C1	C12	C4	98.9°	94.2°
C1	C12	H12	115.6°	112.3°
C2	C1	C9	118.8°	104.3°
C2	C1	H1	112.4°	116.2°
C1	C2	C3	103.8°	104.0°
C1	C2	H2	111.4°	110.5°
C1	C2	H2A	112.6°	110.6°
C9	C1	H1	108.2°	116.3°
C1	C9	C10	105.9°	107.4°
C1	C9	C8	132.7°	132.4°
C12	N1	HN1	109.5°	110.9°
C12	N1	HN1A	109.5°	111.0°
N1	C12	C4	113.4°	112.4°
N1	C12	H12	101.6°	112.0°
HN1	N1	HN1A	109.5°	111.0°
C2	C3	C4	101.6°	103.7°
C2	C3	H3	112.1°	110.5°
C2	C3	H3A	113.8°	110.5°
C3	C2	H2	111.4°	110.5°
C3	C2	H2A	112.6°	110.5°
C4	C3	H3	112.2°	111.0°
C4	C3	H3A	113.8°	110.4°
C3	C4	C12	101.8°	100.2°
C3	C4	C10	101.3°	103.6°
C3	C4	H4	114.0°	116.2°
H3	C3	H3A	103.6°	110.5°
C10	C5	C11	120.3°	120.2°
C10	C5	C6	120.6°	119.7°
C5	C10	C9	118.4°	120.1°
C5	C10	C4	131.1°	132.4°
C11	C5	C6	119.1°	120.1°
C5	C11	F2	109.7°	109.5°
C5	C11	F1	109.5°	109.5°
C5	C11	F3	109.1°	109.5°
C5	C6	C7	120.2°	120.1°
C5	C6	H6	119.9°	119.9°
C7	C6	H6	119.9°	120.0°
C6	C7	C8	119.8°	120.1°
C6	C7	H7	120.1°	119.9°
C10	C9	C8	121.3°	120.2°
C9	C10	C4	110.3°	107.5°
C9	C8	C7	119.6°	119.7°
C9	C8	H8	120.2°	120.2°
H2	C2	H2A	105.2°	110.6°
C12	C4	C10	90.9°	100.0°
C12	C4	H4	122.0°	117.7°
C4	C12	H12	115.1°	112.4°
C10	C4	H4	122.4°	116.5°
C8	C7	H7	120.1°	120.0°
C7	C8	H8	120.2°	120.1°
F2	C11	F1	109.5°	109.4°
F2	C11	F3	109.3°	109.5°
F1	C11	F3	109.7°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C12	C1	C2	C9	96.2°	103.4°
C12	C1	C2	H1	136.1°	127.1°
C12	C1	C9	H1	137.3°	126.4°
C1	C12	N1	C4	111.4°	104.8°
C1	C12	N1	H12	124.4°	127.6°
C1	C12	N1	HN1	170.9°	61.4°
C1	C12	N1	HN1A	69.1°	174.6°
C12	C1	C2	C3	57.9°	35.9°
C1	C12	C4	C3	44.9°	55.4°
C12	C1	C9	C10	32.1°	33.4°
C12	C1	C9	C8	143.2°	146.6°
C12	C1	C2	H2	177.9°	154.5°
C12	C1	C2	H2A	64.2°	82.7°
C1	C12	C4	H12	123.8°	116.2°
C1	C12	C4	C10	56.9°	50.5°
C1	C12	C4	H4	173.2°	177.6°
C2	C1	C9	H1	129.7°	129.4°
C2	C1	C12	N1	58.5°	59.9°
C1	C2	C3	H2	120.0°	118.6°
C1	C2	C3	H2A	122.1°	118.7°
C1	C2	C3	C4	32.3°	0.4°
C1	C2	C3	H3	87.7°	118.6°
C1	C2	C3	H3A	155.1°	118.8°
C2	C1	C9	C10	60.9°	70.8°
C2	C1	C9	C8	123.8°	109.1°
C1	C2	H2	H2A	122.3°	122.8°
C2	C1	C12	C4	61.7°	56.4°
C2	C1	C12	H12	174.9°	172.7°
C9	C1	C12	N1	177.4°	166.8°
C9	C1	C2	C3	38.3°	67.5°
C1	C9	C10	C5	179.7°	179.8°
C1	C9	C10	C8	175.9°	180.0°
C9	C1	C2	H2	81.7°	51.1°
C9	C1	C2	H2A	160.4°	173.9°
C9	C1	C12	C4	57.3°	50.5°
C1	C9	C10	C4	4.0°	0.0°
C9	C1	C12	H12	66.1°	65.8°
C1	C9	C8	C7	178.0°	180.0°
C1	C9	C8	H8	2.0°	0.0°
H1	C1	C12	N1	62.2°	67.0°
H1	C1	C2	C3	166.0°	163.1°
H1	C1	C9	C10	169.4°	159.8°
H1	C1	C9	C8	5.9°	20.2°
H1	C1	C2	H2	46.0°	78.3°
H1	C1	C2	H2A	71.9°	44.4°
H1	C1	C12	C4	177.6°	176.7°
H1	C1	C12	H12	54.2°	60.4°
C12	N1	HN1	HN1A	120.0°	124.0°
N1	C12	C4	C3	74.9°	60.9°
N1	C12	C4	H12	116.4°	127.4°
N1	C12	C4	C10	176.7°	166.8°
N1	C12	C4	H4	53.5°	66.1°
HN1	N1	C12	C4	77.7°	166.2°
HN1	N1	C12	H12	46.5°	66.2°
HN1A	N1	C12	C4	42.4°	69.8°
HN1A	N1	C12	H12	166.5°	57.9°
C2	C3	C4	H3	120.0°	118.7°
C2	C3	C4	H3A	122.8°	118.4°
C2	C3	H3	H3A	123.2°	122.6°
C3	C2	H2	H2A	122.3°	122.7°
C2	C3	C4	C12	8.3°	35.1°
C2	C3	C4	C10	85.1°	67.9°
C2	C3	C4	H4	141.5°	163.0°
C4	C3	H3	H3A	123.2°	122.9°
C3	C4	C10	C5	110.8°	110.0°
C3	C4	C10	C9	64.1°	69.8°
C4	C3	C2	H2	152.3°	119.0°
C4	C3	C2	H2A	89.8°	118.2°
C3	C4	C12	C10	101.8°	105.9°
C3	C4	C12	H4	128.3°	127.0°
C3	C4	C10	H4	128.2°	128.9°
C3	C4	C12	H12	168.7°	171.6°
H3	C3	C2	H2	32.3°	0.0°
H3	C3	C2	H2A	150.2°	122.7°
H3	C3	C4	C12	128.2°	153.8°
H3	C3	C4	C10	34.9°	50.8°
H3	C3	C4	H4	98.5°	78.3°
H3A	C3	C2	H2	84.9°	122.6°
H3A	C3	C2	H2A	33.0°	0.1°
H3A	C3	C4	C12	114.5°	83.3°
H3A	C3	C4	C10	152.2°	173.7°
H3A	C3	C4	H4	18.8°	44.6°
C10	C5	C11	C6	178.8°	179.9°
C10	C5	C6	C7	1.2°	0.1°
C10	C5	C6	H6	178.8°	180.0°
C5	C10	C9	C4	175.7°	179.8°
C5	C10	C9	C8	4.4°	0.2°
C5	C10	C4	C12	147.0°	146.8°
C5	C10	C4	H4	17.4°	18.9°
C10	C5	C11	F2	57.6°	60.1°
C10	C5	C11	F1	62.5°	59.9°
C10	C5	C11	F3	177.3°	179.8°
C11	C5	C6	C7	179.9°	180.0°
C11	C5	C6	H6	0.0°	0.1°
C11	C5	C10	C9	177.9°	179.9°
C11	C5	C10	C4	3.3°	0.1°
C5	C11	F2	F1	120.2°	120.0°
C5	C11	F2	F3	119.6°	120.1°
C5	C11	F1	F3	119.7°	120.0°
C5	C6	C7	H6	180.0°	179.9°
C6	C5	C10	C9	3.3°	0.2°
C6	C5	C10	C4	177.9°	180.0°
C5	C6	C7	C8	0.1°	0.1°
C5	C6	C7	H7	179.9°	180.0°
C6	C5	C11	F2	121.2°	120.0°
C6	C5	C11	F1	118.6°	120.0°
C6	C5	C11	F3	1.5°	0.1°
C6	C7	C8	C9	1.1°	0.1°
C6	C7	C8	H7	180.0°	180.0°
C6	C7	C8	H8	178.9°	179.9°
H6	C6	C7	C8	179.9°	179.9°
H6	C6	C7	H7	0.1°	0.1°
C9	C10	C4	C12	38.1°	33.4°
C9	C10	C4	H4	167.7°	161.3°
C10	C9	C8	C7	3.3°	0.0°
C10	C9	C8	H8	176.7°	180.0°
C8	C9	C10	C4	180.0°	180.0°
C9	C8	C7	H8	180.0°	180.0°
C9	C8	C7	H7	178.9°	179.9°
C12	C4	C10	H4	129.6°	127.9°
C10	C4	C12	H12	66.9°	65.8°
H4	C4	C12	H12	63.0°	61.4°
H7	C7	C8	H8	1.1°	0.1°
F2	C11	F1	F3	120.0°	120.0°

Definition date:	2009-05-08
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	3HCC