FID

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C2I	N4	sing	1.34Å	1.33Å
C2I	N1I	sing	1.35Å	1.32Å
C2I	O3I	doub	1.21Å	1.21Å
N4	C5	sing	1.35Å	1.34Å
N4	H4	sing	0.97Å	1.02Å
C5	C7I	sing	1.51Å	1.53Å
C5	O6I	doub	1.21Å	1.23Å
C7I	C12	sing	1.50Å	1.52Å
C7I	C8I	sing	1.53Å	1.54Å
C7I	N1I	sing	1.47Å	1.45Å
C12	C13	doub	1.39Å	1.41Å	Aromatic
C12	C11	sing	1.38Å	1.39Å	Aromatic
C13	C14	sing	1.38Å	1.38Å	Aromatic
C13	H13	sing	1.08Å	1.10Å
C14	F17	sing	1.35Å	1.35Å
C14	C15	doub	1.38Å	1.40Å	Aromatic
C15	C16	sing	1.38Å	1.41Å	Aromatic
C15	H15	sing	1.08Å	1.10Å
C16	C11	doub	1.40Å	1.40Å	Aromatic
C16	H16	sing	1.08Å	1.10Å
C11	O10	sing	1.35Å	1.38Å
O10	C9	sing	1.42Å	1.43Å
C9	C19	sing	1.51Å	1.52Å
C9	C8I	sing	1.53Å	1.56Å
C9	H9	sing	1.09Å	1.11Å
C19	N21	sing	1.35Å	1.33Å
C19	O20	doub	1.21Å	1.22Å
N21	H211	sing	0.97Å	1.02Å
N21	H212	sing	0.97Å	1.02Å
C8I	H8I1	sing	1.09Å	1.11Å
C8I	H8I2	sing	1.09Å	1.12Å
N1I	H1I	sing	0.97Å	1.02Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N4	C2I	N1I	111.5°	112.4°
N4	C2I	O3I	124.6°	123.8°
C2I	N4	C5	111.3°	111.6°
C2I	N4	H4	124.1°	124.2°
N1I	C2I	O3I	123.9°	123.8°
C2I	N1I	C7I	110.0°	106.4°
C2I	N1I	H1I	121.2°	126.8°
C5	N4	H4	124.6°	124.2°
N4	C5	C7I	106.5°	105.4°
N4	C5	O6I	128.1°	127.3°
C7I	C5	O6I	125.3°	127.3°
C5	C7I	C12	111.5°	110.6°
C5	C7I	C8I	110.7°	110.6°
C5	C7I	N1I	100.7°	104.2°
C12	C7I	C8I	109.4°	109.9°
C12	C7I	N1I	110.9°	110.6°
C7I	C12	C13	118.3°	118.4°
C7I	C12	C11	122.4°	121.5°
C8I	C7I	N1I	113.3°	110.7°
C7I	C8I	C9	109.9°	107.3°
C7I	C8I	H8I1	112.0°	109.9°
C7I	C8I	H8I2	112.0°	109.9°
C7I	N1I	H1I	128.8°	126.9°
C13	C12	C11	119.3°	120.0°
C12	C13	C14	120.4°	120.5°
C12	C13	H13	120.9°	119.7°
C12	C11	C16	120.0°	119.2°
C12	C11	O10	123.0°	123.6°
C14	C13	H13	118.7°	119.8°
C13	C14	F17	118.6°	120.1°
C13	C14	C15	121.4°	119.7°
F17	C14	C15	120.0°	120.1°
C14	C15	C16	118.2°	120.0°
C14	C15	H15	120.8°	120.0°
C16	C15	H15	121.0°	120.0°
C15	C16	C11	120.7°	120.5°
C15	C16	H16	119.8°	119.7°
C11	C16	H16	119.5°	119.8°
C16	C11	O10	116.9°	117.1°
C11	O10	C9	115.5°	110.9°
O10	C9	C19	111.2°	109.6°
O10	C9	C8I	110.2°	109.1°
O10	C9	H9	107.8°	109.5°
C19	C9	C8I	109.7°	109.6°
C19	C9	H9	108.4°	109.5°
C9	C19	N21	116.9°	120.1°
C9	C19	O20	120.7°	120.0°
C8I	C9	H9	109.5°	109.5°
C9	C8I	H8I1	112.1°	109.9°
C9	C8I	H8I2	112.1°	109.9°
N21	C19	O20	122.4°	119.9°
C19	N21	H211	122.4°	120.0°
C19	N21	H212	117.0°	119.9°
H211	N21	H212	120.6°	120.1°
H8I1	C8I	H8I2	98.4°	109.9°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N4	C2I	N1I	O3I	179.8°	179.9°
C2I	N4	C5	H4	179.9°	179.9°
C2I	N4	C5	C7I	0.1°	0.1°
C2I	N4	C5	O6I	179.4°	179.9°
N4	C2I	N1I	C7I	0.6°	0.0°
N4	C2I	N1I	H1I	179.4°	180.0°
N1I	C2I	N4	C5	0.5°	0.1°
N1I	C2I	N4	H4	179.6°	180.0°
C2I	N1I	C7I	C5	0.5°	0.0°
C2I	N1I	C7I	C12	117.6°	119.0°
C2I	N1I	C7I	C8I	118.8°	118.9°
C2I	N1I	C7I	H1I	180.0°	180.0°
O3I	C2I	N4	C5	179.4°	180.0°
O3I	C2I	N4	H4	0.6°	0.1°
O3I	C2I	N1I	C7I	179.2°	179.9°
O3I	C2I	N1I	H1I	0.8°	0.1°
N4	C5	C7I	O6I	179.5°	180.0°
N4	C5	C7I	C12	117.5°	119.0°
N4	C5	C7I	C8I	120.4°	118.9°
N4	C5	C7I	N1I	0.3°	0.1°
H4	N4	C5	C7I	180.0°	180.0°
H4	N4	C5	O6I	0.5°	0.0°
C5	C7I	C12	C8I	122.9°	122.5°
C5	C7I	C12	N1I	111.4°	115.0°
C5	C7I	C8I	N1I	112.3°	115.0°
C5	C7I	C12	C13	72.4°	67.8°
C5	C7I	C12	C11	109.1°	112.1°
C5	C7I	C8I	C9	80.1°	81.2°
C5	C7I	C8I	H8I1	45.2°	159.4°
C5	C7I	C8I	H8I2	154.6°	38.3°
C5	C7I	N1I	H1I	179.5°	180.0°
O6I	C5	C7I	C12	62.1°	61.0°
O6I	C5	C7I	C8I	60.0°	61.1°
O6I	C5	C7I	N1I	179.8°	179.9°
C12	C7I	C8I	N1I	124.3°	122.5°
C7I	C12	C13	C11	178.5°	179.9°
C7I	C12	C13	C14	179.1°	179.6°
C7I	C12	C13	H13	0.9°	0.5°
C7I	C12	C11	C16	179.4°	179.3°
C7I	C12	C11	O10	0.6°	1.3°
C12	C7I	C8I	C9	43.2°	41.3°
C12	C7I	C8I	H8I1	168.5°	78.2°
C12	C7I	C8I	H8I2	82.1°	160.7°
C12	C7I	N1I	H1I	62.3°	61.1°
C8I	C7I	C12	C13	164.7°	169.7°
C8I	C7I	C12	C11	13.8°	10.4°
C7I	C8I	C9	O10	63.1°	69.2°
C7I	C8I	C9	C19	174.2°	170.8°
C7I	C8I	C9	H8I1	125.3°	119.5°
C7I	C8I	C9	H8I2	125.2°	119.5°
C7I	C8I	C9	H9	55.3°	50.6°
C7I	C8I	H8I1	H8I2	117.9°	121.1°
C8I	C7I	N1I	H1I	61.2°	61.1°
N1I	C7I	C12	C13	39.0°	47.2°
N1I	C7I	C12	C11	139.5°	133.0°
N1I	C7I	C8I	C9	167.5°	163.8°
N1I	C7I	C8I	H8I1	67.1°	44.4°
N1I	C7I	C8I	H8I2	42.3°	76.7°
C12	C13	C14	H13	180.0°	179.9°
C12	C13	C14	F17	179.8°	179.9°
C12	C13	C14	C15	0.2°	0.1°
C13	C12	C11	C16	1.0°	0.5°
C13	C12	C11	O10	179.1°	178.8°
C11	C12	C13	C14	0.5°	0.3°
C11	C12	C13	H13	179.4°	179.6°
C12	C11	C16	C15	0.7°	0.4°
C12	C11	C16	O10	179.9°	179.4°
C12	C11	C16	H16	179.3°	179.6°
C12	C11	O10	C9	18.1°	26.7°
C13	C14	F17	C15	179.9°	180.0°
C13	C14	C15	C16	0.4°	0.2°
C13	C14	C15	H15	179.6°	179.8°
H13	C13	C14	F17	0.2°	0.1°
H13	C13	C14	C15	179.9°	180.0°
F17	C14	C15	C16	179.5°	179.8°
F17	C14	C15	H15	0.4°	0.1°
C14	C15	C16	H15	179.9°	180.0°
C14	C15	C16	C11	0.0°	0.1°
C14	C15	C16	H16	180.0°	179.9°
C15	C16	C11	H16	180.0°	180.0°
C15	C16	C11	O10	179.4°	178.9°
H15	C15	C16	C11	179.9°	179.9°
H15	C15	C16	H16	0.0°	0.1°
C16	C11	O10	C9	161.8°	153.9°
H16	C16	C11	O10	0.6°	1.0°
C11	O10	C9	C19	171.0°	179.6°
C11	O10	C9	C8I	49.1°	60.3°
C11	O10	C9	H9	70.3°	59.5°
O10	C9	C19	C8I	122.1°	119.7°
O10	C9	C19	H9	118.4°	120.1°
O10	C9	C8I	H9	118.4°	119.8°
O10	C9	C19	N21	10.4°	179.8°
O10	C9	C19	O20	169.6°	0.1°
O10	C9	C8I	H8I1	171.7°	50.3°
O10	C9	C8I	H8I2	62.1°	171.3°
C19	C9	C8I	H9	118.8°	120.1°
C9	C19	N21	O20	179.9°	179.9°
C9	C19	N21	H211	0.1°	179.9°
C9	C19	N21	H212	179.9°	0.4°
C19	C9	C8I	H8I1	48.9°	69.8°
C19	C9	C8I	H8I2	60.6°	51.3°
C8I	C9	C19	N21	111.8°	60.1°
C8I	C9	C19	O20	68.3°	119.8°
C9	C8I	H8I1	H8I2	118.0°	121.1°
H9	C9	C19	N21	128.8°	60.1°
H9	C9	C19	O20	51.2°	120.0°
H9	C9	C8I	H8I1	69.9°	170.1°
H9	C9	C8I	H8I2	179.4°	68.9°
C19	N21	H211	H212	179.8°	179.7°
O20	C19	N21	H211	179.9°	0.0°
O20	C19	N21	H212	0.1°	179.7°

Definition date:	2000-02-14
Last modified:	2020-06-17
Release status:	REL
Processing site:	RCSB
Derived from:	1EF3