FIS

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O3I	C2I	doub	1.22Å	1.22Å
O6I	C5	doub	1.21Å	1.21Å
N1I	C2I	sing	1.35Å	1.33Å
N1I	C7I	sing	1.47Å	1.45Å
N1I	H1I	sing	0.97Å	1.02Å
C2I	N4	sing	1.34Å	1.40Å
N4	C5	sing	1.35Å	1.37Å
N4	HN4	sing	0.97Å	1.02Å
F17	C14	sing	1.35Å	1.30Å
C16	C11	doub	1.40Å	1.40Å	Aromatic
C16	C15	sing	1.38Å	1.36Å	Aromatic
C16	H16	sing	1.08Å	1.10Å
C11	C12	sing	1.38Å	1.38Å	Aromatic
C11	O10	sing	1.35Å	1.36Å
C12	C13	doub	1.39Å	1.41Å	Aromatic
C12	C7I	sing	1.50Å	1.52Å
C13	C14	sing	1.38Å	1.37Å	Aromatic
C13	H13	sing	1.08Å	1.10Å
C14	C15	doub	1.39Å	1.37Å	Aromatic
C15	H15	sing	1.08Å	1.10Å
O10	C9	sing	1.42Å	1.43Å
C5	C7I	sing	1.51Å	1.44Å
N21	C19	sing	1.35Å	1.32Å
N21	H211	sing	0.97Å	1.02Å
N21	H212	sing	0.97Å	1.02Å
O20	C19	doub	1.21Å	1.27Å
C19	C9	sing	1.51Å	1.51Å
C7I	C8I	sing	1.53Å	1.55Å
C8I	C9	sing	1.54Å	1.51Å
C8I	H8I1	sing	1.09Å	1.12Å
C8I	H8I2	sing	1.09Å	1.11Å
C9	H9	sing	1.09Å	1.12Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O3I	C2I	N1I	125.3°	123.8°
O3I	C2I	N4	126.2°	123.8°
O6I	C5	N4	121.9°	127.2°
O6I	C5	C7I	129.1°	127.3°
C2I	N1I	C7I	110.5°	106.3°
C2I	N1I	H1I	111.8°	126.8°
N1I	C2I	N4	108.2°	112.4°
C7I	N1I	H1I	111.8°	126.8°
N1I	C7I	C12	110.3°	110.7°
N1I	C7I	C5	102.7°	104.2°
N1I	C7I	C8I	114.7°	110.7°
C2I	N4	C5	108.6°	111.5°
C2I	N4	HN4	126.5°	124.2°
C5	N4	HN4	124.9°	124.3°
N4	C5	C7I	108.8°	105.5°
F17	C14	C13	120.2°	120.2°
F17	C14	C15	117.1°	120.2°
C11	C16	C15	119.4°	120.7°
C11	C16	H16	121.4°	119.7°
C16	C11	C12	121.3°	119.1°
C16	C11	O10	114.3°	117.1°
C15	C16	H16	119.1°	119.6°
C16	C15	C14	119.0°	120.0°
C16	C15	H15	120.4°	120.1°
C12	C11	O10	124.4°	123.7°
C11	C12	C13	118.3°	120.1°
C11	C12	C7I	122.3°	121.5°
C11	O10	C9	113.3°	110.8°
C13	C12	C7I	119.4°	118.5°
C12	C13	C14	118.8°	120.5°
C12	C13	H13	121.8°	119.7°
C12	C7I	C5	111.6°	110.6°
C12	C7I	C8I	107.3°	110.0°
C14	C13	H13	119.5°	119.8°
C13	C14	C15	122.7°	119.7°
C14	C15	H15	120.6°	120.0°
O10	C9	C19	103.0°	109.5°
O10	C9	C8I	112.8°	109.1°
O10	C9	H9	110.8°	109.5°
C5	C7I	C8I	110.4°	110.6°
C19	N21	H211	120.6°	120.0°
C19	N21	H212	122.6°	120.0°
N21	C19	O20	120.6°	120.0°
N21	C19	C9	122.6°	120.0°
H211	N21	H212	116.8°	120.0°
O20	C19	C9	116.8°	120.0°
C19	C9	C8I	106.8°	109.5°
C19	C9	H9	116.4°	109.6°
C7I	C8I	C9	107.7°	107.2°
C7I	C8I	H8I1	112.9°	109.9°
C7I	C8I	H8I2	112.9°	109.9°
C9	C8I	H8I1	112.9°	109.9°
C9	C8I	H8I2	112.9°	109.9°
C8I	C9	H9	107.2°	109.6°
H8I1	C8I	H8I2	97.6°	110.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O3I	C2I	N1I	N4	174.7°	180.0°
O3I	C2I	N1I	C7I	176.6°	179.9°
O3I	C2I	N1I	H1I	51.3°	0.1°
O3I	C2I	N4	C5	176.8°	180.0°
O3I	C2I	N4	HN4	3.2°	0.0°
O6I	C5	C7I	N1I	174.9°	180.0°
O6I	C5	N4	C2I	179.1°	180.0°
O6I	C5	N4	C7I	175.7°	179.9°
O6I	C5	N4	HN4	1.0°	0.0°
O6I	C5	C7I	C12	56.8°	61.0°
O6I	C5	C7I	C8I	62.4°	61.0°
C2I	N1I	C7I	H1I	125.2°	179.9°
N1I	C2I	N4	C5	2.1°	0.0°
N1I	C2I	N4	HN4	177.9°	180.0°
C2I	N1I	C7I	C12	130.3°	118.9°
C2I	N1I	C7I	C5	11.3°	0.1°
C2I	N1I	C7I	C8I	108.5°	119.0°
C7I	N1I	C2I	N4	8.7°	0.1°
N1I	C7I	C5	N4	9.7°	0.1°
N1I	C7I	C12	C11	107.7°	111.7°
N1I	C7I	C12	C13	75.6°	68.1°
N1I	C7I	C12	C5	113.4°	115.0°
N1I	C7I	C12	C8I	125.5°	122.6°
N1I	C7I	C5	C8I	122.7°	119.0°
N1I	C7I	C8I	C9	75.3°	81.1°
N1I	C7I	C8I	H8I1	159.4°	159.5°
N1I	C7I	C8I	H8I2	49.9°	38.3°
H1I	N1I	C2I	N4	133.9°	179.9°
H1I	N1I	C7I	C12	104.4°	61.2°
H1I	N1I	C7I	C5	136.6°	179.9°
H1I	N1I	C7I	C8I	16.8°	61.0°
C2I	N4	C5	HN4	180.0°	179.9°
C2I	N4	C5	C7I	5.2°	0.0°
N4	C5	C7I	C12	127.8°	118.9°
N4	C5	C7I	C8I	113.0°	119.0°
HN4	N4	C5	C7I	174.8°	179.9°
F17	C14	C15	C16	177.3°	179.7°
F17	C14	C13	C12	177.9°	179.9°
F17	C14	C13	C15	179.3°	180.0°
F17	C14	C13	H13	2.1°	0.0°
F17	C14	C15	H15	2.7°	0.3°
C11	C16	C15	H16	180.0°	180.0°
C16	C11	C12	O10	178.7°	179.1°
C16	C11	C12	C13	4.0°	0.7°
C16	C11	C12	C7I	179.3°	179.1°
C11	C16	C15	C14	8.2°	0.0°
C11	C16	C15	H15	171.8°	180.0°
C16	C11	O10	C9	165.1°	154.0°
C15	C16	C11	C12	8.7°	0.5°
C15	C16	C11	O10	172.4°	178.6°
C16	C15	C14	C13	3.3°	0.3°
C16	C15	C14	H15	180.0°	180.0°
H16	C16	C11	C12	171.3°	179.5°
H16	C16	C11	O10	7.6°	1.3°
H16	C16	C15	C14	171.8°	180.0°
H16	C16	C15	H15	8.2°	0.0°
C11	C12	C13	C7I	176.8°	179.9°
C11	C12	C13	C14	1.0°	0.4°
C11	C12	C13	H13	179.0°	179.5°
C12	C11	O10	C9	13.7°	26.9°
C11	C12	C7I	C5	138.9°	133.3°
C11	C12	C7I	C8I	17.8°	10.8°
O10	C11	C12	C13	177.3°	178.4°
O10	C11	C12	C7I	0.6°	1.8°
C11	O10	C9	C19	162.6°	179.8°
C11	O10	C9	C8I	47.9°	60.3°
C11	O10	C9	H9	72.3°	59.6°
C12	C13	C14	H13	180.0°	180.0°
C12	C13	C14	C15	1.4°	0.1°
C13	C12	C7I	C5	37.8°	46.8°
C13	C12	C7I	C8I	158.9°	169.3°
C7I	C12	C13	C14	175.8°	179.4°
C7I	C12	C13	H13	4.2°	0.6°
C12	C7I	C5	C8I	119.2°	122.1°
C12	C7I	C8I	C9	47.5°	41.5°
C12	C7I	C8I	H8I1	77.8°	77.9°
C12	C7I	C8I	H8I2	172.7°	160.9°
C13	C14	C15	H15	176.7°	179.7°
H13	C13	C14	C15	178.6°	180.0°
O10	C9	C19	N21	3.2°	175.2°
O10	C9	C19	O20	179.0°	4.8°
O10	C9	C19	C8I	119.0°	119.6°
O10	C9	C19	H9	121.4°	120.1°
O10	C9	C8I	C7I	66.6°	69.2°
O10	C9	C8I	H9	122.2°	119.9°
O10	C9	C8I	H8I1	58.7°	50.2°
O10	C9	C8I	H8I2	168.1°	171.4°
C5	C7I	C8I	C9	169.3°	163.9°
C5	C7I	C8I	H8I1	44.0°	44.5°
C5	C7I	C8I	H8I2	65.5°	76.6°
C19	N21	H211	H212	177.9°	179.7°
N21	C19	O20	C9	177.8°	180.0°
N21	C19	C9	C8I	115.8°	65.2°
N21	C19	C9	H9	124.6°	55.0°
H211	N21	C19	O20	180.0°	0.0°
H211	N21	C19	C9	2.3°	180.0°
H212	N21	C19	O20	2.3°	179.7°
H212	N21	C19	C9	180.0°	0.3°
O20	C19	C9	C8I	61.9°	114.8°
O20	C19	C9	H9	57.7°	125.0°
C19	C9	C8I	C7I	179.0°	170.9°
C19	C9	C8I	H9	125.4°	120.2°
C19	C9	C8I	H8I1	53.7°	69.7°
C19	C9	C8I	H8I2	55.7°	51.5°
C7I	C8I	C9	H8I1	125.3°	119.4°
C7I	C8I	C9	H8I2	125.2°	119.4°
C7I	C8I	H8I1	H8I2	118.8°	121.1°
C7I	C8I	C9	H9	55.5°	50.7°
C9	C8I	H8I1	H8I2	118.8°	121.2°
H8I1	C8I	C9	H9	179.2°	170.1°
H8I2	C8I	C9	H9	69.7°	68.7°

Definition date:	2004-08-24
Last modified:	2021-03-01
Release status:	REL
Processing site:	RCSB
Derived from:	1X98