FIR

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O3I	C2I	doub	1.22Å	1.25Å
O6I	C5	doub	1.21Å	1.21Å
N1I	C2I	sing	1.35Å	1.27Å
N1I	C7I	sing	1.47Å	1.44Å
N1I	H1I	sing	0.97Å	1.02Å
C2I	N4	sing	1.34Å	1.42Å
N4	C5	sing	1.35Å	1.33Å
N4	HN4	sing	0.97Å	1.02Å
O10	C11	sing	1.35Å	1.37Å
O10	C9	sing	1.42Å	1.42Å
C16	C11	doub	1.40Å	1.39Å	Aromatic
C16	C15	sing	1.38Å	1.38Å	Aromatic
C16	H16	sing	1.08Å	1.10Å
C11	C12	sing	1.38Å	1.39Å	Aromatic
C12	C13	doub	1.39Å	1.39Å	Aromatic
C12	C7I	sing	1.50Å	1.53Å
C13	C14	sing	1.38Å	1.36Å	Aromatic
C13	H13	sing	1.08Å	1.10Å
C14	C15	doub	1.39Å	1.36Å	Aromatic
C14	F17	sing	1.35Å	1.37Å
C15	H15	sing	1.08Å	1.10Å
C9	C19	sing	1.51Å	1.50Å
C9	C8I	sing	1.53Å	1.50Å
C9	H9	sing	1.09Å	1.12Å
C5	C7I	sing	1.51Å	1.56Å
O20	C19	doub	1.21Å	1.25Å
N21	C19	sing	1.35Å	1.35Å
N21	H211	sing	0.97Å	1.02Å
N21	H212	sing	0.97Å	1.02Å
C7I	C8I	sing	1.53Å	1.51Å
C8I	H8I1	sing	1.09Å	1.12Å
C8I	H8I2	sing	1.09Å	1.12Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O3I	C2I	N1I	132.9°	123.8°
O3I	C2I	N4	115.9°	123.8°
O6I	C5	N4	139.0°	127.3°
O6I	C5	C7I	113.3°	127.3°
C2I	N1I	C7I	112.8°	106.3°
C2I	N1I	H1I	111.0°	126.9°
N1I	C2I	N4	111.2°	112.4°
C7I	N1I	H1I	111.0°	126.8°
N1I	C7I	C12	114.0°	110.7°
N1I	C7I	C5	99.9°	104.2°
N1I	C7I	C8I	121.7°	110.7°
C2I	N4	C5	108.2°	111.6°
C2I	N4	HN4	128.4°	124.2°
C5	N4	HN4	123.3°	124.2°
N4	C5	C7I	107.7°	105.4°
C11	O10	C9	118.2°	110.9°
O10	C11	C16	118.9°	117.2°
O10	C11	C12	123.7°	123.6°
O10	C9	C19	119.8°	109.6°
O10	C9	C8I	105.3°	109.1°
O10	C9	H9	106.7°	109.6°
C11	C16	C15	120.5°	120.6°
C11	C16	H16	120.4°	119.7°
C16	C11	C12	117.4°	119.3°
C15	C16	H16	119.1°	119.7°
C16	C15	C14	120.1°	120.0°
C16	C15	H15	120.5°	120.0°
C11	C12	C13	122.3°	120.0°
C11	C12	C7I	117.5°	121.6°
C13	C12	C7I	119.4°	118.4°
C12	C13	C14	117.6°	120.5°
C12	C13	H13	122.2°	119.8°
C12	C7I	C5	107.0°	110.6°
C12	C7I	C8I	111.4°	109.9°
C14	C13	H13	120.2°	119.7°
C13	C14	C15	122.0°	119.7°
C13	C14	F17	117.8°	120.1°
C15	C14	F17	120.2°	120.2°
C14	C15	H15	119.4°	120.0°
C19	C9	C8I	113.1°	109.5°
C19	C9	H9	97.6°	109.6°
C9	C19	O20	134.0°	120.0°
C9	C19	N21	113.1°	120.1°
C8I	C9	H9	114.4°	109.5°
C9	C8I	C7I	116.0°	107.3°
C9	C8I	H8I1	109.8°	109.9°
C9	C8I	H8I2	109.8°	109.9°
C5	C7I	C8I	99.9°	110.5°
O20	C19	N21	112.9°	119.9°
C19	N21	H211	113.1°	120.0°
C19	N21	H212	112.9°	120.0°
H211	N21	H212	134.0°	120.0°
C7I	C8I	H8I1	109.9°	109.9°
C7I	C8I	H8I2	109.8°	109.9°
H8I1	C8I	H8I2	100.3°	109.9°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O3I	C2I	N1I	N4	179.3°	180.0°
O3I	C2I	N1I	C7I	175.3°	180.0°
O3I	C2I	N1I	H1I	50.0°	0.0°
O3I	C2I	N4	C5	178.3°	180.0°
O3I	C2I	N4	HN4	1.7°	0.0°
O6I	C5	C7I	N1I	175.3°	179.9°
O6I	C5	N4	C2I	176.9°	179.9°
O6I	C5	N4	C7I	178.9°	180.0°
O6I	C5	N4	HN4	3.1°	0.0°
O6I	C5	C7I	C12	65.7°	61.1°
O6I	C5	C7I	C8I	50.4°	60.9°
C2I	N1I	C7I	H1I	125.3°	179.9°
N1I	C2I	N4	C5	1.1°	0.0°
N1I	C2I	N4	HN4	178.9°	180.0°
C2I	N1I	C7I	C12	109.0°	118.8°
C2I	N1I	C7I	C5	4.8°	0.1°
C2I	N1I	C7I	C8I	113.0°	119.0°
C7I	N1I	C2I	N4	4.0°	0.1°
N1I	C7I	C5	N4	3.9°	0.1°
N1I	C7I	C12	C11	144.4°	112.2°
N1I	C7I	C12	C13	45.3°	67.9°
N1I	C7I	C12	C5	109.4°	115.0°
N1I	C7I	C12	C8I	142.3°	122.6°
N1I	C7I	C8I	C9	105.1°	81.4°
N1I	C7I	C5	C8I	124.8°	119.0°
N1I	C7I	C8I	H8I1	129.7°	38.1°
N1I	C7I	C8I	H8I2	20.2°	159.1°
H1I	N1I	C2I	N4	129.3°	180.0°
H1I	N1I	C7I	C12	16.3°	61.1°
H1I	N1I	C7I	C5	130.0°	180.0°
H1I	N1I	C7I	C8I	121.8°	61.1°
C2I	N4	C5	HN4	180.0°	180.0°
C2I	N4	C5	C7I	2.0°	0.1°
N4	C5	C7I	C12	115.1°	118.9°
N4	C5	C7I	C8I	128.7°	119.1°
HN4	N4	C5	C7I	178.0°	180.0°
O10	C11	C16	C12	179.3°	179.3°
O10	C11	C16	C15	176.7°	178.7°
O10	C11	C16	H16	3.3°	1.3°
O10	C11	C12	C13	179.0°	178.4°
O10	C11	C12	C7I	11.0°	1.6°
C11	O10	C9	C19	179.9°	179.6°
C11	O10	C9	C8I	51.2°	60.6°
C11	O10	C9	H9	70.8°	59.3°
C9	O10	C11	C16	162.3°	153.6°
C9	O10	C11	C12	18.5°	27.1°
O10	C9	C19	C8I	125.1°	119.6°
O10	C9	C19	H9	114.2°	120.3°
O10	C9	C8I	H9	116.8°	119.9°
O10	C9	C19	O20	57.1°	0.5°
O10	C9	C19	N21	124.9°	179.6°
O10	C9	C8I	C7I	59.5°	69.2°
O10	C9	C8I	H8I1	65.8°	171.4°
O10	C9	C8I	H8I2	175.2°	50.3°
C11	C16	C15	H16	180.0°	180.0°
C16	C11	C12	C13	1.8°	0.9°
C16	C11	C12	C7I	168.3°	179.1°
C11	C16	C15	C14	3.7°	0.0°
C11	C16	C15	H15	176.3°	180.0°
C15	C16	C11	C12	4.1°	0.6°
C16	C15	C14	C13	0.9°	0.4°
C16	C15	C14	H15	180.0°	180.0°
C16	C15	C14	F17	179.4°	179.6°
H16	C16	C11	C12	175.9°	179.4°
H16	C16	C15	C14	176.3°	180.0°
H16	C16	C15	H15	3.7°	0.0°
C11	C12	C13	C7I	169.9°	179.9°
C11	C12	C13	C14	0.9°	0.6°
C11	C12	C13	H13	179.1°	179.5°
C11	C12	C7I	C5	106.2°	132.8°
C11	C12	C7I	C8I	2.1°	10.5°
C12	C13	C14	H13	180.0°	179.9°
C12	C13	C14	C15	1.4°	0.1°
C12	C13	C14	F17	178.3°	179.9°
C13	C12	C7I	C5	64.1°	47.1°
C13	C12	C7I	C8I	172.4°	169.5°
C7I	C12	C13	C14	170.8°	179.5°
C7I	C12	C13	H13	9.2°	0.4°
C12	C7I	C8I	C9	33.9°	41.2°
C12	C7I	C5	C8I	116.2°	122.0°
C12	C7I	C8I	H8I1	91.3°	160.7°
C12	C7I	C8I	H8I2	159.2°	78.2°
C13	C14	C15	F17	179.7°	180.0°
C13	C14	C15	H15	179.2°	179.6°
H13	C13	C14	C15	178.6°	179.8°
H13	C13	C14	F17	1.7°	0.2°
F17	C14	C15	H15	0.5°	0.4°
C19	C9	C8I	H9	110.6°	120.2°
C9	C19	O20	N21	178.0°	179.9°
C9	C19	N21	H211	180.0°	180.0°
C9	C19	N21	H212	1.5°	0.3°
C19	C9	C8I	C7I	167.9°	170.9°
C19	C9	C8I	H8I1	66.8°	51.5°
C19	C9	C8I	H8I2	42.6°	69.6°
C9	C8I	C7I	C5	146.7°	163.6°
C8I	C9	C19	O20	68.0°	120.1°
C8I	C9	C19	N21	110.0°	60.0°
C9	C8I	C7I	H8I1	125.3°	119.5°
C9	C8I	C7I	H8I2	125.2°	119.4°
C9	C8I	H8I1	H8I2	115.6°	121.1°
H9	C9	C19	O20	171.3°	119.7°
H9	C9	C19	N21	10.6°	60.1°
H9	C9	C8I	C7I	57.3°	50.7°
H9	C9	C8I	H8I1	177.4°	68.7°
H9	C9	C8I	H8I2	68.0°	170.1°
C5	C7I	C8I	H8I1	21.5°	76.9°
C5	C7I	C8I	H8I2	88.0°	44.1°
O20	C19	N21	H211	1.5°	0.1°
O20	C19	N21	H212	180.0°	179.8°
C19	N21	H211	H212	178.1°	179.7°
C7I	C8I	H8I1	H8I2	115.7°	121.1°

Definition date:	2004-08-24
Last modified:	2021-03-01
Release status:	REL
Processing site:	RCSB
Derived from:	1X97