LGD

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N1	HN1	sing	1.02Å	1.00Å
N1	C2	sing	1.38Å	1.41Å	Aromatic
N1	C10	sing	1.41Å	1.41Å	Aromatic
C2	O21	doub	1.23Å	1.22Å
C2	C3	sing	1.49Å	1.45Å	Aromatic
C3	H3	sing	1.09Å	1.08Å
C3	C4	doub	1.34Å	1.47Å	Aromatic
C4	C5	sing	1.48Å	1.48Å	Aromatic
C4	C11	sing	1.50Å	1.61Å
F1	C11	sing	1.35Å	1.34Å
F2	C11	sing	1.35Å	1.37Å
F3	C11	sing	1.35Å	1.34Å
C5	C10	doub	1.40Å	1.49Å	Aromatic
C5	C6	sing	1.40Å	1.45Å	Aromatic
C6	C7	doub	1.40Å	1.45Å	Aromatic
C6	H6	sing	1.09Å	1.08Å
C7	C8	sing	1.39Å	1.48Å	Aromatic
C7	N13	sing	1.41Å	1.53Å
C8	C9	doub	1.39Å	1.44Å	Aromatic
C8	H8	sing	1.09Å	1.08Å
C9	C10	sing	1.40Å	1.44Å	Aromatic
C9	H9	sing	1.09Å	1.08Å
C12	N13	sing	1.45Å	1.52Å
C12	H121	sing	1.09Å	1.10Å
C12	H122	sing	1.09Å	1.10Å
C12	C15	sing	1.51Å	1.43Å
N13	C14	sing	1.45Å	1.48Å
C14	H141	sing	1.09Å	1.10Å
C14	H142	sing	1.09Å	1.10Å
C14	C16	sing	1.51Å	1.26Å
F4	C15	sing	1.35Å	1.32Å
F5	C15	sing	1.35Å	1.27Å
F6	C15	sing	1.35Å	1.34Å
F7	C16	sing	1.35Å	1.31Å
F8	C16	sing	1.35Å	1.25Å
F9	C16	sing	1.35Å	1.34Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
HN1	N1	C2	118.7°	118.6°
HN1	N1	C10	118.7°	118.0°
C2	N1	C10	122.6°	123.4°
N1	C2	O21	118.8°	123.8°
N1	C2	C3	120.2°	116.3°
N1	C10	C5	119.5°	119.9°
N1	C10	C9	119.9°	118.9°
O21	C2	C3	121.1°	120.0°
C2	C3	H3	119.8°	116.3°
C2	C3	C4	120.3°	122.3°
H3	C3	C4	119.9°	121.4°
C3	C4	C5	118.7°	119.4°
C3	C4	C11	118.8°	120.8°
C5	C4	C11	122.5°	119.8°
C4	C5	C10	118.7°	118.7°
C4	C5	C6	123.7°	123.1°
C4	C11	F1	107.7°	110.8°
C4	C11	F2	110.4°	110.9°
C4	C11	F3	114.2°	111.0°
F1	C11	F2	107.3°	108.0°
F1	C11	F3	105.8°	108.0°
F2	C11	F3	111.0°	108.0°
C10	C5	C6	117.6°	118.2°
C5	C10	C9	120.6°	121.2°
C5	C6	C7	123.3°	120.7°
C5	C6	H6	118.3°	120.8°
C7	C6	H6	118.3°	118.5°
C6	C7	C8	116.8°	120.3°
C6	C7	N13	119.2°	119.9°
C8	C7	N13	123.9°	119.8°
C7	C8	C9	121.8°	119.8°
C7	C8	H8	119.1°	120.7°
C7	N13	C12	122.7°	120.4°
C7	N13	C14	121.9°	120.4°
C9	C8	H8	119.1°	119.5°
C8	C9	C10	119.9°	119.8°
C8	C9	H9	120.1°	119.4°
C10	C9	H9	120.0°	120.8°
N13	C12	H121	109.6°	107.6°
N13	C12	H122	109.6°	107.6°
N13	C12	C15	109.2°	111.6°
C12	N13	C14	114.6°	119.2°
H121	C12	H122	109.2°	108.5°
H121	C12	C15	109.6°	110.7°
H122	C12	C15	109.6°	110.7°
C12	C15	F4	97.1°	110.5°
C12	C15	F5	118.8°	111.4°
C12	C15	F6	119.9°	111.4°
N13	C14	H141	103.7°	107.6°
N13	C14	H142	99.3°	107.6°
N13	C14	C16	128.0°	111.6°
H141	C14	H142	125.5°	108.5°
H141	C14	C16	103.7°	110.7°
H142	C14	C16	99.4°	110.7°
C14	C16	F7	100.0°	110.5°
C14	C16	F8	114.8°	111.4°
C14	C16	F9	121.5°	111.4°
F4	C15	F5	103.6°	107.6°
F4	C15	F6	110.6°	107.6°
F5	C15	F6	105.2°	108.1°
F7	C16	F8	105.8°	107.7°
F7	C16	F9	107.8°	107.6°
F8	C16	F9	105.6°	108.1°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
HN1	N1	C2	C10	180.0°	179.9°
HN1	N1	C2	O21	0.1°	0.1°
HN1	N1	C2	C3	179.7°	180.0°
HN1	N1	C10	C5	179.9°	180.0°
HN1	N1	C10	C9	0.4°	0.1°
N1	C2	O21	C3	179.6°	179.9°
N1	C2	C3	H3	179.7°	180.0°
N1	C2	C3	C4	0.3°	0.1°
C2	N1	C10	C5	0.0°	0.0°
C2	N1	C10	C9	179.6°	180.0°
C10	N1	C2	O21	179.9°	179.9°
C10	N1	C2	C3	0.2°	0.1°
N1	C10	C5	C4	0.1°	0.0°
N1	C10	C5	C9	179.6°	180.0°
N1	C10	C5	C6	179.7°	180.0°
N1	C10	C9	C8	179.8°	179.9°
N1	C10	C9	H9	0.2°	0.0°
O21	C2	C3	H3	0.1°	0.1°
O21	C2	C3	C4	179.9°	180.0°
C2	C3	H3	C4	180.0°	179.9°
C2	C3	C4	C5	0.1°	0.1°
C2	C3	C4	C11	179.4°	179.9°
H3	C3	C4	C5	179.9°	180.0°
H3	C3	C4	C11	0.6°	0.0°
C3	C4	C5	C11	179.3°	180.0°
C3	C4	C11	F1	116.1°	180.0°
C3	C4	C11	F2	0.8°	60.1°
C3	C4	C11	F3	126.7°	60.0°
C3	C4	C5	C10	0.1°	0.0°
C3	C4	C5	C6	179.8°	180.0°
C5	C4	C11	F1	63.2°	0.0°
C5	C4	C11	F2	179.9°	119.9°
C5	C4	C11	F3	54.0°	120.0°
C4	C5	C10	C6	179.9°	180.0°
C4	C5	C6	C7	179.5°	180.0°
C4	C5	C6	H6	0.5°	0.1°
C4	C5	C10	C9	179.4°	180.0°
C4	C11	F1	F2	118.9°	121.7°
C4	C11	F1	F3	122.5°	121.8°
C4	C11	F2	F3	127.7°	121.8°
C11	C4	C5	C10	179.2°	180.0°
C11	C4	C5	C6	0.9°	0.1°
F1	C11	F2	F3	115.1°	116.6°
C10	C5	C6	C7	0.6°	0.0°
C10	C5	C6	H6	179.4°	179.9°
C5	C10	C9	C8	0.2°	0.0°
C5	C10	C9	H9	179.8°	180.0°
C5	C6	C7	H6	180.0°	179.9°
C5	C6	C7	C8	0.1°	0.0°
C5	C6	C7	N13	179.8°	180.0°
C6	C5	C10	C9	0.7°	0.0°
C6	C7	C8	N13	179.9°	180.0°
C6	C7	C8	C9	0.4°	0.0°
C6	C7	C8	H8	179.6°	180.0°
C6	C7	N13	C12	177.3°	120.0°
C6	C7	N13	C14	13.5°	60.6°
H6	C6	C7	C8	179.9°	179.9°
H6	C6	C7	N13	0.2°	0.1°
C7	C8	C9	H8	180.0°	180.0°
C7	C8	C9	C10	0.3°	0.0°
C7	C8	C9	H9	179.6°	180.0°
C8	C7	N13	C12	2.7°	60.0°
C8	C7	N13	C14	166.5°	119.4°
N13	C7	C8	C9	179.7°	180.0°
N13	C7	C8	H8	0.3°	0.0°
C7	N13	C12	C14	169.9°	179.4°
C7	N13	C12	H121	159.8°	40.0°
C7	N13	C12	H122	40.0°	156.7°
C7	N13	C12	C15	80.2°	81.7°
C7	N13	C14	H141	26.4°	40.0°
C7	N13	C14	H142	156.6°	156.7°
C7	N13	C14	C16	93.6°	81.7°
C8	C9	C10	H9	180.0°	180.0°
H8	C8	C9	C10	179.7°	180.0°
H8	C8	C9	H9	0.3°	0.0°
N13	C12	H121	H122	120.1°	116.2°
N13	C12	H121	C15	119.8°	122.2°
N13	C12	H122	C15	119.8°	122.2°
C12	N13	C14	H141	163.6°	140.6°
C12	N13	C14	H142	33.3°	23.9°
C12	N13	C14	C16	76.4°	97.7°
N13	C12	C15	F4	178.2°	179.9°
N13	C12	C15	F5	72.0°	60.6°
N13	C12	C15	F6	59.4°	60.3°
H121	C12	H122	C15	120.1°	121.7°
H121	C12	N13	C14	10.1°	139.4°
H121	C12	C15	F4	58.2°	60.0°
H121	C12	C15	F5	168.0°	179.6°
H121	C12	C15	F6	60.6°	59.5°
H122	C12	N13	C14	130.0°	22.6°
H122	C12	C15	F4	61.7°	60.3°
H122	C12	C15	F5	48.1°	59.3°
H122	C12	C15	F6	179.5°	179.8°
C15	C12	N13	C14	109.9°	99.0°
C12	C15	F4	F5	122.0°	121.9°
C12	C15	F4	F6	125.7°	121.8°
C12	C15	F5	F6	137.6°	122.8°
N13	C14	H141	H142	112.3°	116.1°
N13	C14	H141	C16	135.4°	122.2°
N13	C14	H142	C16	131.3°	122.2°
N13	C14	C16	F7	124.6°	179.9°
N13	C14	C16	F8	122.7°	60.5°
N13	C14	C16	F9	6.4°	60.3°
H141	C14	H142	C16	114.4°	121.6°
H141	C14	C16	F7	115.4°	60.0°
H141	C14	C16	F8	2.7°	179.6°
H141	C14	C16	F9	126.4°	59.6°
H142	C14	C16	F7	14.8°	60.3°
H142	C14	C16	F8	127.5°	59.3°
H142	C14	C16	F9	103.3°	179.9°
C14	C16	F7	F8	119.6°	121.8°
C14	C16	F7	F9	127.8°	121.9°
C14	C16	F8	F9	136.6°	122.7°
F4	C15	F5	F6	116.2°	116.0°
F7	C16	F8	F9	114.1°	116.0°

Definition date:	2006-08-01
Last modified:	2021-03-13
Release status:	REL
Processing site:	EBI