0NE

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N18	N19	sing	1.28Å	1.36Å	Aromatic
N18	N17	doub	1.29Å	1.38Å	Aromatic
N19	C15	doub	1.32Å	1.38Å	Aromatic
N17	N16	sing	1.41Å	1.36Å	Aromatic
C15	N16	sing	1.36Å	1.34Å	Aromatic
C15	C14	sing	1.48Å	1.39Å
C13	C14	doub	1.39Å	1.39Å	Aromatic
C13	C12	sing	1.38Å	1.35Å	Aromatic
C14	C20	sing	1.39Å	1.40Å	Aromatic
C12	C11	doub	1.38Å	1.40Å	Aromatic
C20	C21	doub	1.38Å	1.36Å	Aromatic
C11	C21	sing	1.38Å	1.40Å	Aromatic
C11	S08	sing	1.76Å	1.82Å
O10	S08	doub	1.42Å	1.45Å
C21	C22	sing	1.51Å	1.52Å
S08	O09	doub	1.42Å	1.44Å
S08	N07	sing	1.66Å	1.62Å
C22	F24	sing	1.40Å	1.33Å
C22	F23	sing	1.40Å	1.38Å
C22	F25	sing	1.40Å	1.29Å
C06	N07	sing	1.47Å	1.46Å
C06	B03	sing	1.57Å	1.58Å
B03	O04	sing	1.42Å	1.46Å
B03	O05	sing	1.42Å	1.47Å
O04	H1	sing	0.97Å	0.95Å
O05	H2	sing	0.97Å	0.95Å
C06	H3	sing	1.09Å	1.10Å
C06	H4	sing	1.09Å	1.10Å
N07	H5	sing	0.97Å	1.00Å
C12	H6	sing	1.08Å	1.08Å
C13	H7	sing	1.08Å	1.08Å
N16	H8	sing	0.97Å	1.00Å
C20	H9	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N19	N18	N17	107.4°	110.4°
N18	N19	C15	108.0°	110.5°
N18	N17	N16	107.6°	106.9°
N19	C15	N16	108.0°	107.1°
N19	C15	C14	127.3°	126.5°
N17	N16	C15	109.0°	105.2°
N17	N16	H8	125.5°	127.5°
N16	C15	C14	124.7°	126.5°
C15	N16	H8	125.5°	127.4°
C15	C14	C13	121.0°	120.1°
C15	C14	C20	119.6°	120.1°
C14	C13	C12	119.6°	119.8°
C13	C14	C20	119.3°	119.8°
C14	C13	H7	120.2°	120.1°
C13	C12	C11	120.4°	120.2°
C13	C12	H6	119.8°	119.9°
C12	C13	H7	120.2°	120.1°
C14	C20	C21	122.1°	119.9°
C14	C20	H9	119.0°	120.1°
C12	C11	C21	120.8°	120.2°
C12	C11	S08	116.4°	119.9°
C11	C12	H6	119.8°	119.9°
C20	C21	C11	117.8°	120.1°
C20	C21	C22	118.3°	120.0°
C21	C20	H9	118.9°	120.1°
C21	C11	S08	122.8°	119.9°
C11	C21	C22	123.9°	119.9°
C11	S08	O10	107.8°	106.4°
C11	S08	O09	108.7°	106.4°
C11	S08	N07	109.6°	107.2°
O10	S08	O09	108.8°	123.2°
O10	S08	N07	111.3°	106.4°
C21	C22	F24	110.9°	109.5°
C21	C22	F23	108.2°	109.5°
C21	C22	F25	114.0°	109.5°
O09	S08	N07	110.6°	106.4°
S08	N07	C06	122.5°	120.0°
S08	N07	H5	106.1°	120.0°
F24	C22	F23	107.2°	109.5°
F24	C22	F25	110.1°	109.5°
F23	C22	F25	106.2°	109.5°
N07	C06	B03	113.2°	109.5°
N07	C06	H3	108.5°	109.5°
N07	C06	H4	108.5°	109.4°
C06	N07	H5	106.1°	120.0°
C06	B03	O04	110.8°	120.0°
C06	B03	O05	110.2°	120.0°
B03	C06	H3	108.5°	109.5°
B03	C06	H4	108.5°	109.5°
O04	B03	O05	108.1°	120.1°
B03	O04	H1	109.5°	113.9°
B03	O05	H2	109.5°	114.0°
H3	C06	H4	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N19	N18	N17	N16	0.2°	0.2°
N18	N19	C15	N16	0.1°	0.4°
N18	N19	C15	C14	178.2°	179.8°
N17	N18	N19	C15	0.1°	0.4°
N18	N17	N16	C15	0.3°	0.0°
N18	N17	N16	H8	179.7°	180.0°
N19	C15	N16	N17	0.3°	0.3°
N19	C15	N16	C14	178.1°	179.7°
N19	C15	C14	C13	16.1°	179.7°
N19	C15	C14	C20	163.6°	0.3°
N19	C15	N16	H8	179.7°	179.8°
N17	N16	C15	H8	180.0°	180.0°
N17	N16	C15	C14	178.4°	180.0°
N16	C15	C14	C13	166.1°	0.0°
N16	C15	C14	C20	14.1°	180.0°
C15	C14	C13	C20	179.7°	180.0°
C15	C14	C13	C12	179.8°	180.0°
C15	C14	C20	C21	179.1°	180.0°
C15	C14	C13	H7	0.2°	0.0°
C14	C15	N16	H8	1.6°	0.0°
C15	C14	C20	H9	0.9°	0.0°
C14	C13	C12	H7	180.0°	180.0°
C14	C13	C12	C11	0.7°	0.0°
C13	C14	C20	C21	0.7°	0.0°
C14	C13	C12	H6	179.3°	180.0°
C13	C14	C20	H9	179.3°	180.0°
C12	C13	C14	C20	0.0°	0.0°
C13	C12	C11	H6	180.0°	180.0°
C13	C12	C11	C21	0.8°	0.0°
C13	C12	C11	S08	178.0°	179.8°
C14	C20	C21	H9	180.0°	180.0°
C14	C20	C21	C11	0.6°	0.0°
C14	C20	C21	C22	179.0°	179.7°
C20	C14	C13	H7	180.0°	180.0°
C12	C11	C21	C20	0.1°	0.0°
C12	C11	C21	S08	178.7°	179.7°
C12	C11	S08	O10	17.5°	0.3°
C12	C11	C21	C22	178.2°	179.7°
C12	C11	S08	O09	135.2°	133.3°
C12	C11	S08	N07	103.8°	113.2°
C11	C12	C13	H7	179.3°	180.0°
C20	C21	C11	C22	178.3°	179.8°
C20	C21	C11	S08	178.7°	179.8°
C20	C21	C22	F24	96.7°	5.8°
C20	C21	C22	F23	20.6°	114.2°
C20	C21	C22	F25	138.4°	125.8°
C21	C11	S08	O10	161.3°	179.9°
C21	C11	S08	O09	43.5°	47.0°
C21	C11	S08	N07	77.4°	66.6°
C11	C21	C22	F24	85.0°	174.0°
C11	C21	C22	F23	157.7°	66.0°
C11	C21	C22	F25	39.9°	54.0°
C21	C11	C12	H6	179.2°	180.0°
C11	C21	C20	H9	179.4°	180.0°
C11	S08	O10	O09	117.7°	123.0°
C11	S08	O10	N07	120.3°	114.1°
S08	C11	C21	C22	3.1°	0.0°
C11	S08	O09	N07	120.4°	114.1°
C11	S08	N07	C06	82.7°	62.1°
C11	S08	N07	H5	155.5°	118.0°
S08	C11	C12	H6	2.0°	0.2°
O10	S08	O09	N07	122.5°	122.9°
O10	S08	N07	C06	36.5°	51.5°
O10	S08	N07	H5	85.3°	128.4°
C21	C22	F24	F23	117.9°	120.0°
C21	C22	F24	F25	127.1°	120.0°
C21	C22	F23	F25	122.7°	120.0°
C22	C21	C20	H9	1.0°	0.2°
O09	S08	N07	C06	157.5°	175.6°
O09	S08	N07	H5	35.7°	4.5°
S08	N07	C06	H5	121.8°	179.9°
S08	N07	C06	B03	173.1°	174.7°
S08	N07	C06	H3	52.6°	54.6°
S08	N07	C06	H4	66.3°	65.3°
F24	C22	F23	F25	117.6°	120.0°
N07	C06	B03	H3	120.5°	120.0°
N07	C06	B03	H4	120.5°	119.9°
N07	C06	B03	O04	63.3°	150.0°
N07	C06	B03	O05	56.2°	30.3°
N07	C06	H3	H4	118.3°	119.9°
C06	B03	O04	O05	120.8°	179.7°
C06	B03	O04	H1	180.0°	179.7°
C06	B03	O05	H2	180.0°	0.3°
B03	C06	H3	H4	118.3°	120.0°
B03	C06	N07	H5	65.1°	5.2°
O04	B03	O05	H2	58.9°	180.0°
O04	B03	C06	H3	57.3°	90.0°
O04	B03	C06	H4	176.2°	30.0°
O05	B03	O04	H1	59.2°	0.0°
O05	B03	C06	H3	176.8°	89.7°
O05	B03	C06	H4	64.3°	150.3°
H3	C06	N07	H5	174.4°	125.3°
H4	C06	N07	H5	55.5°	114.8°
H6	C12	C13	H7	0.7°	0.0°

Release date:	2012-09-21
Definition date:	2012-03-16
Last modified:	2012-09-21
Release status:	REL
Processing site:	RCSB
Derived from:	4E3N