97A

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C5	C8	sing	1.55Å	1.55Å
C5	O7	sing	1.43Å	1.43Å
C5	C3	sing	1.54Å	1.55Å
O10	C9	doub	1.21Å	1.21Å
C8	C9	sing	1.51Å	1.51Å
C9	N11	sing	1.34Å	1.35Å
C13	C14	doub	1.38Å	1.38Å	Aromatic
C13	C12	sing	1.39Å	1.39Å	Aromatic
C14	C15	sing	1.40Å	1.40Å	Aromatic
N11	C3	sing	1.47Å	1.48Å
N11	C12	sing	1.39Å	1.41Å
C3	C2	sing	1.53Å	1.53Å
C12	C19	doub	1.39Å	1.39Å	Aromatic
F21	C20	sing	1.40Å	1.39Å
C15	C16	sing	1.43Å	1.43Å
C15	C18	doub	1.40Å	1.40Å	Aromatic
F23	C20	sing	1.40Å	1.39Å
C16	N17	trip	1.14Å	1.14Å
C19	C18	sing	1.38Å	1.38Å	Aromatic
C18	C20	sing	1.51Å	1.51Å
C20	F22	sing	1.40Å	1.39Å
C2	C1	sing	1.53Å	1.53Å
C5	H1	sing	1.09Å	1.10Å
C8	H2	sing	1.09Å	1.10Å
C8	H3	sing	1.09Å	1.10Å
C13	H4	sing	1.08Å	1.08Å
C1	H5	sing	1.09Å	1.10Å
C1	H6	sing	1.09Å	1.10Å
C1	H7	sing	1.09Å	1.10Å
C2	H8	sing	1.09Å	1.10Å
C2	H9	sing	1.09Å	1.10Å
C3	H10	sing	1.09Å	1.10Å
O7	H11	sing	0.97Å	0.95Å
C14	H12	sing	1.08Å	1.08Å
C19	H13	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C8	C5	O7	110.1°	110.9°
C8	C5	C3	100.4°	101.8°
C5	C8	C9	101.7°	104.2°
C8	C5	H1	110.1°	111.0°
C5	C8	H2	111.4°	110.5°
C5	C8	H3	111.4°	110.5°
O7	C5	C3	113.5°	111.0°
O7	C5	H1	111.9°	110.8°
C5	O7	H11	109.5°	114.0°
C5	C3	N11	103.6°	105.5°
C5	C3	C2	110.0°	110.3°
C3	C5	H1	110.2°	111.0°
C5	C3	H10	109.9°	110.2°
O10	C9	C8	123.7°	125.0°
O10	C9	N11	126.1°	124.9°
C8	C9	N11	110.2°	110.1°
C9	C8	H2	111.4°	110.5°
C9	C8	H3	111.4°	110.5°
C9	N11	C3	109.9°	111.3°
C9	N11	C12	124.2°	124.3°
C14	C13	C12	120.3°	120.1°
C13	C14	C15	120.5°	119.9°
C14	C13	H4	119.8°	119.9°
C13	C14	H12	119.7°	120.1°
C13	C12	N11	119.7°	120.0°
C13	C12	C19	119.2°	120.1°
C12	C13	H4	119.9°	119.9°
C14	C15	C16	118.1°	120.0°
C14	C15	C18	119.5°	119.9°
C15	C14	H12	119.8°	120.0°
C3	N11	C12	125.8°	124.4°
N11	C3	C2	112.2°	110.2°
N11	C3	H10	110.9°	110.3°
N11	C12	C19	121.0°	119.9°
C3	C2	C1	110.1°	109.5°
C3	C2	H8	109.3°	109.5°
C3	C2	H9	109.3°	109.5°
C2	C3	H10	110.0°	110.2°
C12	C19	C18	121.3°	120.1°
C12	C19	H13	119.4°	120.0°
F21	C20	F23	108.4°	109.5°
F21	C20	C18	109.2°	109.4°
F21	C20	F22	108.2°	109.5°
C16	C15	C18	122.4°	120.1°
C15	C16	N17	179.2°	179.9°
C15	C18	C19	119.2°	119.9°
C15	C18	C20	122.9°	120.0°
F23	C20	C18	112.8°	109.5°
F23	C20	F22	108.6°	109.5°
C19	C18	C20	117.9°	120.0°
C18	C19	H13	119.3°	120.0°
C18	C20	F22	109.5°	109.5°
C2	C1	H5	109.5°	109.5°
C2	C1	H6	109.5°	109.5°
C2	C1	H7	109.5°	109.5°
C1	C2	H8	109.3°	109.4°
C1	C2	H9	109.3°	109.5°
H2	C8	H3	109.5°	110.5°
H5	C1	H6	109.4°	109.5°
H5	C1	H7	109.5°	109.5°
H6	C1	H7	109.5°	109.5°
H8	C2	H9	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C8	C5	O7	C3	111.7°	112.4°
C8	C5	O7	H1	122.9°	123.8°
C8	C5	C3	H1	116.1°	118.2°
C5	C8	C9	O10	156.5°	163.7°
C5	C8	C9	H2	118.7°	118.6°
C5	C8	C9	H3	118.7°	118.7°
C5	C8	C9	N11	24.1°	16.2°
C8	C5	C3	N11	35.0°	25.4°
C8	C5	C3	C2	85.1°	144.4°
C5	C8	H2	H3	123.6°	122.6°
C8	C5	C3	H10	153.6°	93.7°
C8	C5	O7	H11	180.0°	61.5°
O7	C5	C3	H1	126.4°	123.7°
O7	C5	C8	C9	155.0°	93.3°
O7	C5	C3	N11	152.5°	92.7°
O7	C5	C3	C2	32.4°	26.3°
O7	C5	C8	H2	86.3°	148.0°
O7	C5	C8	H3	36.2°	25.4°
O7	C5	C3	H10	88.9°	148.2°
C3	C5	C8	C9	35.1°	24.8°
C5	C3	N11	C9	21.9°	17.0°
C5	C3	N11	C2	118.6°	119.0°
C5	C3	N11	H10	117.8°	119.0°
C5	C3	N11	C12	154.1°	163.0°
C5	C3	C2	H10	121.2°	121.9°
C5	C3	C2	C1	166.5°	65.6°
C3	C5	C8	H2	153.8°	93.9°
C3	C5	C8	H3	83.7°	143.5°
C5	C3	C2	H8	46.4°	54.4°
C5	C3	C2	H9	73.4°	174.4°
C3	C5	O7	H11	68.4°	173.8°
O10	C9	C8	N11	179.3°	180.0°
O10	C9	N11	C3	179.2°	179.6°
O10	C9	N11	C12	3.0°	0.4°
O10	C9	C8	H2	37.8°	77.6°
O10	C9	C8	H3	84.7°	45.1°
C8	C9	N11	C3	1.5°	0.4°
C8	C9	N11	C12	177.6°	179.6°
C9	C8	C5	H1	81.1°	143.0°
C9	C8	H2	H3	123.6°	122.6°
C9	N11	C12	C13	155.3°	66.8°
C9	N11	C3	C12	176.1°	180.0°
C9	N11	C3	C2	96.7°	136.0°
C9	N11	C12	C19	22.4°	113.3°
N11	C9	C8	H2	142.9°	102.4°
N11	C9	C8	H3	94.6°	134.9°
C9	N11	C3	H10	139.8°	102.0°
C14	C13	C12	H4	180.0°	179.7°
C13	C14	C15	H12	180.0°	179.9°
C14	C13	C12	N11	178.5°	180.0°
C14	C13	C12	C19	0.8°	0.0°
C13	C14	C15	C16	179.8°	180.0°
C13	C14	C15	C18	0.5°	0.0°
C12	C13	C14	C15	0.8°	0.0°
C13	C12	N11	C3	20.3°	113.2°
C13	C12	N11	C19	177.7°	180.0°
C13	C12	C19	C18	0.5°	0.0°
C12	C13	C14	H12	179.2°	179.9°
C13	C12	C19	H13	179.5°	179.9°
C14	C15	C16	C18	179.8°	180.0°
C14	C15	C16	N17	1.2°	167.0°
C14	C15	C18	C19	0.1°	0.1°
C14	C15	C18	C20	179.2°	180.0°
C15	C14	C13	H4	179.2°	179.7°
N11	C3	C2	H10	124.0°	122.0°
C3	N11	C12	C19	162.1°	66.8°
N11	C3	C2	C1	51.7°	178.3°
N11	C3	C5	H1	81.1°	143.6°
N11	C3	C2	H8	68.4°	61.7°
N11	C3	C2	H9	171.8°	58.3°
C12	N11	C3	C2	87.2°	44.0°
N11	C12	C19	C18	178.1°	180.0°
N11	C12	C13	H4	1.5°	0.3°
C12	N11	C3	H10	36.3°	78.0°
N11	C12	C19	H13	1.8°	0.1°
C3	C2	C1	H8	120.1°	120.0°
C3	C2	C1	H9	120.1°	120.0°
C2	C3	C5	H1	158.8°	97.4°
C3	C2	C1	H5	180.0°	65.2°
C3	C2	C1	H6	60.0°	54.8°
C3	C2	C1	H7	60.0°	174.8°
C3	C2	H8	H9	119.7°	120.0°
C12	C19	C18	C15	0.1°	0.1°
C12	C19	C18	H13	180.0°	179.9°
C12	C19	C18	C20	179.2°	180.0°
C19	C12	C13	H4	179.2°	179.7°
F21	C20	C18	C15	146.6°	60.0°
F21	C20	F23	C18	121.0°	120.0°
F21	C20	F23	F22	117.4°	120.0°
F21	C20	C18	C19	34.1°	120.0°
F21	C20	C18	F22	118.4°	120.0°
C16	C15	C18	C19	179.8°	180.0°
C16	C15	C18	C20	0.6°	0.0°
C16	C15	C14	H12	0.2°	0.1°
C15	C18	C20	F23	26.1°	60.0°
C18	C15	C16	N17	179.1°	12.9°
C15	C18	C19	C20	179.3°	179.9°
C15	C18	C20	F22	95.0°	180.0°
C18	C15	C14	H12	179.5°	180.0°
C15	C18	C19	H13	179.9°	179.9°
F23	C20	C18	C19	154.7°	120.0°
F23	C20	C18	F22	121.1°	120.0°
C19	C18	C20	F22	84.2°	0.0°
C20	C18	C19	H13	0.8°	0.1°
C2	C1	H5	H6	120.0°	120.0°
C2	C1	H5	H7	120.0°	120.0°
C2	C1	H6	H7	120.0°	120.0°
C1	C2	H8	H9	119.7°	120.0°
C1	C2	C3	H10	72.3°	56.3°
H1	C5	C8	H2	37.7°	24.3°
H1	C5	C8	H3	160.2°	98.3°
H1	C5	C3	H10	37.5°	24.5°
H1	C5	O7	H11	57.1°	62.3°
H4	C13	C14	H12	0.8°	0.2°
H5	C1	H6	H7	120.0°	120.0°
H5	C1	C2	H8	59.9°	54.8°
H5	C1	C2	H9	59.9°	174.8°
H6	C1	C2	H8	179.9°	174.8°
H6	C1	C2	H9	60.1°	65.3°
H7	C1	C2	H8	60.1°	65.2°
H7	C1	C2	H9	179.9°	54.8°
H8	C2	C3	H10	167.6°	176.3°
H9	C2	C3	H10	47.8°	63.7°

Release date:	2017-05-24
Definition date:	2017-04-05
Last modified:	2017-05-19
Release status:	REL
Processing site:	RCSB
Derived from:	5V8Q