PUZ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C19	C18	trip	1.17Å	1.30Å
C19	H19	sing	1.05Å	1.09Å
C18	C17	sing	1.47Å	1.49Å
C17	C16	sing	1.53Å	1.54Å
C17	H171	sing	1.09Å	1.12Å
C17	H172	sing	1.09Å	1.12Å
C16	C15	sing	1.53Å	1.54Å
C16	H161	sing	1.09Å	1.11Å
C16	H162	sing	1.09Å	1.12Å
C15	N2	sing	1.46Å	1.48Å
C15	H151	sing	1.09Å	1.12Å
C15	H152	sing	1.09Å	1.12Å
N2	C12	sing	1.37Å	1.35Å	Aromatic
N2	C10	sing	1.36Å	1.34Å	Aromatic
C12	N4	doub	1.33Å	1.34Å	Aromatic
C12	C11	sing	1.40Å	1.37Å	Aromatic
N4	C14	sing	1.32Å	1.34Å	Aromatic
C11	C13	doub	1.41Å	1.40Å	Aromatic
C11	N1	sing	1.35Å	1.36Å	Aromatic
C13	N5	sing	1.38Å	1.34Å
C13	N3	sing	1.33Å	1.33Å	Aromatic
N5	H5N1	sing	0.97Å	1.02Å
N5	H5N2	sing	0.97Å	1.02Å
N3	C14	doub	1.32Å	1.34Å	Aromatic
C14	F1	sing	1.35Å	1.31Å
N1	C10	doub	1.30Å	1.37Å	Aromatic
C10	C9	sing	1.51Å	1.51Å
C9	C1	sing	1.51Å	1.52Å
C9	H9C1	sing	1.09Å	1.11Å
C9	H9C2	sing	1.09Å	1.11Å
C1	C2	doub	1.39Å	1.41Å	Aromatic
C1	C6	sing	1.38Å	1.39Å	Aromatic
C2	O2	sing	1.36Å	1.38Å
C2	C3	sing	1.39Å	1.41Å	Aromatic
O2	C7	sing	1.43Å	1.43Å
C7	H7C1	sing	1.09Å	1.12Å
C7	H7C2	sing	1.09Å	1.11Å
C7	H7C3	sing	1.09Å	1.11Å
C3	C4	doub	1.38Å	1.40Å	Aromatic
C3	H3	sing	1.08Å	1.10Å
C4	C5	sing	1.39Å	1.40Å	Aromatic
C4	H4	sing	1.08Å	1.10Å
C5	C6	doub	1.39Å	1.41Å	Aromatic
C5	O5	sing	1.36Å	1.38Å
C6	H6	sing	1.08Å	1.10Å
O5	C8	sing	1.43Å	1.44Å
C8	H8C1	sing	1.09Å	1.12Å
C8	H8C2	sing	1.09Å	1.12Å
C8	H8C3	sing	1.09Å	1.12Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C18	C19	H19	180.0°	179.9°
C19	C18	C17	178.0°	180.0°
C18	C17	C16	110.7°	109.5°
C18	C17	H171	111.8°	109.5°
C18	C17	H172	111.8°	109.5°
C16	C17	H171	111.7°	109.4°
C16	C17	H172	111.8°	109.5°
C17	C16	C15	109.2°	109.5°
C17	C16	H161	112.3°	109.4°
C17	C16	H162	112.3°	109.5°
H171	C17	H172	98.6°	109.5°
C15	C16	H161	112.3°	109.5°
C15	C16	H162	112.3°	109.5°
C16	C15	N2	106.9°	109.5°
C16	C15	H151	113.2°	109.4°
C16	C15	H152	113.2°	109.4°
H161	C16	H162	98.1°	109.5°
N2	C15	H151	113.2°	109.5°
N2	C15	H152	113.2°	109.5°
C15	N2	C12	127.4°	126.3°
C15	N2	C10	126.3°	126.2°
H151	C15	H152	97.3°	109.5°
C12	N2	C10	106.3°	107.5°
N2	C12	N4	128.8°	134.9°
N2	C12	C11	109.6°	106.0°
N2	C10	N1	110.4°	109.9°
N2	C10	C9	121.5°	125.1°
N4	C12	C11	121.5°	119.1°
C12	N4	C14	118.0°	120.6°
C12	C11	C13	118.7°	118.2°
C12	C11	N1	107.1°	107.1°
N4	C14	N3	122.7°	122.4°
N4	C14	F1	117.8°	118.8°
C13	C11	N1	134.2°	134.6°
C11	C13	N5	123.6°	120.8°
C11	C13	N3	118.4°	118.5°
C11	N1	C10	106.6°	109.5°
N5	C13	N3	118.0°	120.7°
C13	N5	H5N1	123.6°	120.0°
C13	N5	H5N2	118.0°	120.0°
C13	N3	C14	120.6°	121.1°
H5N1	N5	H5N2	118.5°	119.9°
N3	C14	F1	119.5°	118.8°
N1	C10	C9	128.1°	125.0°
C10	C9	C1	111.5°	109.4°
C10	C9	H9C1	111.5°	109.6°
C10	C9	H9C2	111.4°	109.4°
C1	C9	H9C1	111.5°	109.5°
C1	C9	H9C2	111.5°	109.5°
C9	C1	C2	118.3°	120.0°
C9	C1	C6	121.1°	120.0°
H9C1	C9	H9C2	98.9°	109.5°
C2	C1	C6	120.5°	120.0°
C1	C2	O2	118.2°	120.0°
C1	C2	C3	121.5°	120.0°
C1	C6	C5	118.8°	120.0°
C1	C6	H6	120.6°	120.0°
O2	C2	C3	120.3°	120.0°
C2	O2	C7	122.0°	106.8°
C2	C3	C4	117.2°	120.0°
C2	C3	H3	121.4°	120.0°
O2	C7	H7C1	122.0°	109.5°
O2	C7	H7C2	107.8°	109.5°
O2	C7	H7C3	107.7°	109.5°
H7C1	C7	H7C2	107.7°	109.4°
H7C1	C7	H7C3	107.7°	109.5°
H7C2	C7	H7C3	102.1°	109.5°
C4	C3	H3	121.4°	120.0°
C3	C4	C5	121.7°	120.0°
C3	C4	H4	119.2°	120.0°
C5	C4	H4	119.1°	120.0°
C4	C5	C6	120.3°	120.0°
C4	C5	O5	121.2°	120.0°
C6	C5	O5	118.5°	120.0°
C5	C6	H6	120.6°	120.0°
C5	O5	C8	123.6°	106.8°
O5	C8	H8C1	123.6°	109.5°
O5	C8	H8C2	107.2°	109.4°
O5	C8	H8C3	107.2°	109.5°
H8C1	C8	H8C2	107.2°	109.5°
H8C1	C8	H8C3	107.2°	109.5°
H8C2	C8	H8C3	102.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C19	C18	C17	C16	20.7°	11.9°
C19	C18	C17	H171	104.6°	131.9°
C19	C18	C17	H172	146.0°	108.1°
H19	C19	C18	C17	35.7°	104.4°
C18	C17	C16	H171	125.3°	120.0°
C18	C17	C16	H172	125.3°	120.0°
C18	C17	H171	H172	117.7°	120.0°
C18	C17	C16	C15	59.4°	180.0°
C18	C17	C16	H161	65.9°	60.0°
C18	C17	C16	H162	175.3°	59.9°
C16	C17	H171	H172	117.7°	120.0°
C17	C16	C15	H161	125.3°	120.0°
C17	C16	C15	H162	125.3°	120.0°
C17	C16	H161	H162	118.2°	120.0°
C17	C16	C15	N2	169.8°	180.0°
C17	C16	C15	H151	44.6°	60.0°
C17	C16	C15	H152	64.9°	59.9°
H171	C17	C16	C15	175.4°	60.0°
H171	C17	C16	H161	59.4°	180.0°
H171	C17	C16	H162	50.1°	60.0°
H172	C17	C16	C15	65.9°	60.0°
H172	C17	C16	H161	168.8°	60.0°
H172	C17	C16	H162	59.4°	180.0°
C15	C16	H161	H162	118.3°	120.0°
C16	C15	N2	H151	125.2°	120.0°
C16	C15	N2	H152	125.2°	120.0°
C16	C15	H151	H152	119.1°	119.9°
C16	C15	N2	C12	80.1°	89.9°
C16	C15	N2	C10	100.0°	90.1°
H161	C16	C15	N2	64.9°	60.0°
H161	C16	C15	H151	169.8°	180.0°
H161	C16	C15	H152	60.4°	60.0°
H162	C16	C15	N2	44.6°	60.0°
H162	C16	C15	H151	80.7°	60.0°
H162	C16	C15	H152	169.8°	180.0°
N2	C15	H151	H152	119.1°	120.1°
C15	N2	C12	C10	179.9°	180.0°
C15	N2	C12	N4	0.7°	0.0°
C15	N2	C12	C11	179.2°	179.7°
C15	N2	C10	N1	178.0°	179.6°
C15	N2	C10	C9	1.0°	0.0°
H151	C15	N2	C12	154.6°	150.1°
H151	C15	N2	C10	25.2°	29.8°
H152	C15	N2	C12	45.1°	30.0°
H152	C15	N2	C10	134.7°	149.9°
N2	C12	N4	C11	179.8°	179.7°
N2	C12	N4	C14	179.6°	179.7°
N2	C12	C11	C13	178.7°	179.7°
N2	C12	C11	N1	0.8°	0.2°
C12	N2	C10	N1	1.9°	0.4°
C12	N2	C10	C9	178.8°	179.9°
C10	N2	C12	N4	179.5°	179.9°
C10	N2	C12	C11	0.7°	0.4°
N2	C10	N1	C11	2.3°	0.3°
N2	C10	N1	C9	176.7°	179.7°
N2	C10	C9	C1	79.5°	90.3°
N2	C10	C9	H9C1	155.2°	149.7°
N2	C10	C9	H9C2	45.7°	29.6°
N4	C12	C11	C13	1.4°	0.0°
N4	C12	C11	N1	179.1°	180.0°
C12	N4	C14	N3	0.2°	0.0°
C12	N4	C14	F1	179.7°	180.0°
C11	C12	N4	C14	0.5°	0.0°
C12	C11	C13	N1	179.3°	179.9°
C12	C11	C13	N5	178.9°	179.9°
C12	C11	C13	N3	1.6°	0.1°
C12	C11	N1	C10	1.8°	0.0°
N4	C14	N3	C13	0.0°	0.0°
N4	C14	N3	F1	179.5°	180.0°
C11	C13	N5	N3	179.5°	180.0°
C11	C13	N5	H5N1	180.0°	180.0°
C11	C13	N5	H5N2	0.5°	0.0°
C11	C13	N3	C14	0.9°	0.1°
C13	C11	N1	C10	177.5°	180.0°
N1	C11	C13	N5	0.4°	0.0°
N1	C11	C13	N3	179.1°	180.0°
C11	N1	C10	C9	179.1°	179.9°
C13	N5	H5N1	H5N2	179.6°	179.9°
N5	C13	N3	C14	179.5°	179.9°
N3	C13	N5	H5N1	0.5°	0.0°
N3	C13	N5	H5N2	180.0°	180.0°
C13	N3	C14	F1	179.5°	179.9°
N1	C10	C9	C1	96.9°	90.1°
N1	C10	C9	H9C1	28.4°	29.9°
N1	C10	C9	H9C2	137.9°	150.0°
C10	C9	C1	H9C1	125.3°	120.1°
C10	C9	C1	H9C2	125.2°	119.9°
C10	C9	H9C1	H9C2	117.3°	120.0°
C10	C9	C1	C2	156.1°	90.1°
C10	C9	C1	C6	24.8°	90.3°
C1	C9	H9C1	H9C2	117.4°	120.0°
C9	C1	C2	C6	179.0°	179.7°
C9	C1	C2	O2	0.9°	0.0°
C9	C1	C2	C3	178.0°	179.9°
C9	C1	C6	C5	178.3°	179.8°
C9	C1	C6	H6	1.7°	0.3°
H9C1	C9	C1	C2	78.6°	30.0°
H9C1	C9	C1	C6	100.4°	149.7°
H9C2	C9	C1	C2	30.9°	150.0°
H9C2	C9	C1	C6	150.1°	29.7°
C1	C2	O2	C3	178.9°	179.9°
C1	C2	O2	C7	142.1°	180.0°
C1	C2	C3	C4	0.1°	0.0°
C1	C2	C3	H3	180.0°	180.0°
C2	C1	C6	C5	0.7°	0.5°
C2	C1	C6	H6	179.3°	180.0°
C6	C1	C2	O2	179.9°	179.7°
C6	C1	C2	C3	1.1°	0.2°
C1	C6	C5	C4	0.7°	0.6°
C1	C6	C5	H6	180.0°	179.5°
C1	C6	C5	O5	179.5°	179.8°
C2	O2	C7	H7C1	180.0°	180.0°
C2	O2	C7	H7C2	54.8°	60.0°
C2	O2	C7	H7C3	54.7°	60.0°
O2	C2	C3	C4	178.9°	180.0°
O2	C2	C3	H3	1.1°	0.1°
C3	C2	O2	C7	39.0°	0.0°
C2	C3	C4	H3	180.0°	180.0°
C2	C3	C4	C5	1.3°	0.0°
C2	C3	C4	H4	178.6°	179.9°
O2	C7	H7C1	H7C2	125.3°	120.0°
O2	C7	H7C1	H7C3	125.3°	120.0°
O2	C7	H7C2	H7C3	113.3°	120.0°
H7C1	C7	H7C2	H7C3	113.3°	119.9°
C3	C4	C5	H4	180.0°	179.9°
C3	C4	C5	C6	1.7°	0.4°
C3	C4	C5	O5	179.5°	180.0°
H3	C3	C4	C5	178.7°	179.9°
H3	C3	C4	H4	1.4°	0.1°
C4	C5	C6	O5	178.8°	179.6°
C4	C5	C6	H6	179.3°	179.9°
C4	C5	O5	C8	2.8°	0.1°
H4	C4	C5	C6	178.2°	179.8°
H4	C4	C5	O5	0.6°	0.1°
C6	C5	O5	C8	178.4°	179.7°
O5	C5	C6	H6	0.5°	0.3°
C5	O5	C8	H8C1	180.0°	180.0°
C5	O5	C8	H8C2	54.7°	60.0°
C5	O5	C8	H8C3	54.8°	60.0°
O5	C8	H8C1	H8C2	125.3°	120.0°
O5	C8	H8C1	H8C3	125.2°	120.0°
O5	C8	H8C2	H8C3	112.7°	120.0°
H8C1	C8	H8C2	H8C3	112.7°	120.0°

Definition date:	2004-03-02
Last modified:	2011-06-04
Release status:	REL
Processing site:	EBI
Derived from:	1UYI