JSN

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.51Å	1.50Å
N1	C2	doub	1.29Å	1.38Å
N1	C14	sing	1.34Å	1.37Å
C2	C3	sing	1.51Å	1.37Å
O1	C4	doub	1.21Å	1.23Å
O2	C14	doub	1.22Å	1.22Å
C14	N3	sing	1.35Å	1.33Å
C3	C4	sing	1.51Å	1.50Å
C3	C7	sing	1.53Å	1.52Å
C4	N2	sing	1.35Å	1.35Å
N3	C7	sing	1.47Å	1.47Å
N2	C5	sing	1.46Å	1.46Å
N2	C6	sing	1.47Å	1.46Å
C7	C8	sing	1.51Å	1.53Å
C9	C8	doub	1.38Å	1.39Å	Aromatic
C9	C10	sing	1.38Å	1.38Å	Aromatic
C8	C13	sing	1.39Å	1.38Å	Aromatic
C10	C11	doub	1.38Å	1.37Å	Aromatic
C13	F2	sing	1.35Å	1.35Å
C13	C12	doub	1.38Å	1.37Å	Aromatic
C11	C12	sing	1.38Å	1.37Å	Aromatic
C11	F1	sing	1.35Å	1.36Å
N3	H1	sing	0.97Å	1.00Å
C5	H2	sing	1.09Å	1.10Å
C5	H3	sing	1.09Å	1.10Å
C5	H4	sing	1.09Å	1.10Å
C6	H5	sing	1.09Å	1.10Å
C6	H6	sing	1.09Å	1.10Å
C6	H7	sing	1.09Å	1.10Å
C7	H8	sing	1.09Å	1.10Å
C10	H9	sing	1.08Å	1.08Å
C1	H10	sing	1.09Å	1.10Å
C1	H11	sing	1.09Å	1.10Å
C1	H12	sing	1.09Å	1.10Å
C3	H13	sing	1.09Å	1.10Å
C9	H14	sing	1.08Å	1.08Å
C12	H15	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C2	N1	112.2°	119.7°
C1	C2	C3	127.5°	119.7°
C2	C1	H10	109.5°	109.5°
C2	C1	H11	109.5°	109.5°
C2	C1	H12	109.5°	109.5°
C2	N1	C14	124.7°	121.8°
N1	C2	C3	120.3°	120.7°
N1	C14	O2	120.5°	119.4°
N1	C14	N3	116.6°	121.3°
C2	C3	C4	121.5°	109.5°
C2	C3	C7	119.5°	109.2°
C2	C3	H13	90.5°	109.5°
O1	C4	C3	119.0°	120.0°
O1	C4	N2	118.1°	120.0°
O2	C14	N3	122.9°	119.3°
C14	N3	C7	126.6°	120.1°
C14	N3	H1	116.7°	119.9°
C4	C3	C7	119.0°	109.5°
C3	C4	N2	122.9°	120.0°
C4	C3	H13	90.5°	109.5°
C3	C7	N3	111.9°	109.1°
C3	C7	C8	114.9°	109.5°
C3	C7	H8	106.0°	109.6°
C7	C3	H13	90.5°	109.5°
C4	N2	C5	116.7°	120.0°
C4	N2	C6	130.9°	120.0°
N3	C7	C8	110.9°	109.5°
C7	N3	H1	116.7°	119.9°
N3	C7	H8	106.6°	109.6°
C5	N2	C6	112.4°	120.0°
N2	C5	H2	109.5°	109.5°
N2	C5	H3	109.5°	109.5°
N2	C5	H4	109.5°	109.5°
N2	C6	H5	109.5°	109.4°
N2	C6	H6	109.5°	109.4°
N2	C6	H7	109.5°	109.4°
C7	C8	C9	121.5°	120.0°
C7	C8	C13	119.7°	120.0°
C8	C7	H8	105.9°	109.5°
C8	C9	C10	120.1°	120.1°
C9	C8	C13	118.8°	120.0°
C8	C9	H14	119.9°	119.9°
C9	C10	C11	118.8°	120.1°
C9	C10	H9	120.6°	119.9°
C10	C9	H14	120.0°	120.0°
C8	C13	F2	120.1°	120.0°
C8	C13	C12	121.8°	120.0°
C10	C11	C12	122.7°	119.9°
C10	C11	F1	119.2°	120.0°
C11	C10	H9	120.6°	120.0°
F2	C13	C12	118.1°	119.9°
C13	C12	C11	117.8°	120.0°
C13	C12	H15	121.1°	120.1°
C12	C11	F1	118.2°	120.1°
C11	C12	H15	121.1°	120.0°
H2	C5	H3	109.5°	109.4°
H2	C5	H4	109.4°	109.5°
H3	C5	H4	109.5°	109.5°
H5	C6	H6	109.5°	109.5°
H5	C6	H7	109.5°	109.5°
H6	C6	H7	109.4°	109.5°
H10	C1	H11	109.4°	109.5°
H10	C1	H12	109.5°	109.4°
H11	C1	H12	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C2	N1	C3	178.4°	180.0°
C1	C2	N1	C14	178.9°	178.9°
C1	C2	C3	C4	8.4°	27.7°
C1	C2	C3	C7	173.3°	147.6°
C2	C1	H10	H11	120.0°	120.1°
C2	C1	H10	H12	120.0°	120.0°
C2	C1	H11	H12	120.0°	120.0°
C1	C2	C3	H13	82.4°	92.5°
C2	N1	C14	O2	177.9°	165.0°
C2	N1	C14	N3	2.7°	15.1°
N1	C2	C3	C4	173.4°	152.3°
N1	C2	C3	C7	4.9°	32.4°
N1	C2	C1	H10	0.0°	3.1°
N1	C2	C1	H11	120.0°	123.2°
N1	C2	C1	H12	120.0°	116.9°
N1	C2	C3	H13	95.7°	87.6°
C14	N1	C2	C3	0.5°	1.1°
N1	C14	O2	N3	179.4°	179.9°
N1	C14	N3	C7	0.8°	4.5°
N1	C14	N3	H1	179.3°	175.4°
C2	C3	C4	O1	35.9°	37.5°
C2	C3	C4	C7	178.3°	119.7°
C2	C3	C4	H13	90.9°	120.1°
C2	C3	C7	H13	90.8°	119.9°
C2	C3	C4	N2	144.8°	142.4°
C2	C3	C7	N3	7.4°	46.1°
C2	C3	C7	C8	135.0°	73.8°
C2	C3	C7	H8	108.5°	166.1°
C3	C2	C1	H10	178.3°	176.8°
C3	C2	C1	H11	61.7°	56.8°
C3	C2	C1	H12	58.3°	63.2°
O1	C4	C3	N2	179.3°	180.0°
O1	C4	C3	C7	142.5°	82.2°
O1	C4	N2	C5	10.7°	5.0°
O1	C4	N2	C6	165.9°	175.0°
O1	C4	C3	H13	126.7°	157.7°
O2	C14	N3	C7	178.6°	175.4°
O2	C14	N3	H1	1.4°	4.6°
C14	N3	C7	C3	5.5°	35.5°
C14	N3	C7	H1	180.0°	180.0°
C14	N3	C7	C8	135.2°	84.4°
C14	N3	C7	H8	109.9°	155.4°
C4	C3	C7	H13	90.8°	120.1°
C4	C3	C7	N3	171.0°	166.0°
C3	C4	N2	C5	168.6°	175.0°
C3	C4	N2	C6	14.8°	5.0°
C4	C3	C7	C8	43.4°	46.1°
C4	C3	C7	H8	73.2°	74.0°
C7	C3	C4	N2	36.9°	97.8°
C3	C7	N3	C8	129.7°	119.9°
C3	C7	N3	H8	115.4°	120.0°
C3	C7	C8	H8	116.6°	120.2°
C3	C7	C8	C9	21.9°	90.8°
C3	C7	C8	C13	157.1°	88.9°
C3	C7	N3	H1	174.5°	144.5°
C4	N2	C5	C6	177.2°	180.0°
C4	N2	C5	H2	180.0°	90.0°
C4	N2	C5	H3	60.0°	150.0°
C4	N2	C5	H4	60.0°	30.0°
C4	N2	C6	H5	180.0°	94.2°
C4	N2	C6	H6	60.0°	145.8°
C4	N2	C6	H7	60.0°	25.8°
N2	C4	C3	H13	53.9°	22.3°
N3	C7	C8	H8	115.3°	120.2°
N3	C7	C8	C9	106.2°	28.8°
N3	C7	C8	C13	74.8°	151.5°
N3	C7	C3	H13	98.2°	73.8°
N2	C5	H2	H3	120.0°	120.0°
N2	C5	H2	H4	120.0°	120.0°
N2	C5	H3	H4	120.0°	120.0°
C5	N2	C6	H5	3.3°	85.7°
C5	N2	C6	H6	123.3°	34.3°
C5	N2	C6	H7	116.7°	154.3°
C6	N2	C5	H2	2.8°	90.0°
C6	N2	C5	H3	117.2°	30.0°
C6	N2	C5	H4	122.8°	150.0°
N2	C6	H5	H6	120.0°	119.9°
N2	C6	H5	H7	120.0°	119.9°
N2	C6	H6	H7	120.0°	120.0°
C7	C8	C9	C13	179.1°	179.7°
C7	C8	C9	C10	178.5°	180.0°
C7	C8	C13	F2	1.5°	0.1°
C7	C8	C13	C12	179.3°	180.0°
C8	C7	N3	H1	44.8°	95.6°
C8	C7	C3	H13	134.2°	166.3°
C7	C8	C9	H14	1.6°	0.0°
C8	C9	C10	H14	180.0°	180.0°
C8	C9	C10	C11	0.8°	0.0°
C9	C8	C13	F2	179.5°	179.7°
C9	C8	C13	C12	0.2°	0.3°
C9	C8	C7	H8	138.5°	149.0°
C8	C9	C10	H9	179.2°	179.7°
C10	C9	C8	C13	0.6°	0.3°
C9	C10	C11	H9	180.0°	179.7°
C9	C10	C11	C12	0.3°	0.4°
C9	C10	C11	F1	179.9°	179.6°
C8	C13	F2	C12	179.3°	179.9°
C8	C13	C12	C11	0.7°	0.0°
C13	C8	C7	H8	40.5°	31.3°
C13	C8	C9	H14	179.4°	179.7°
C8	C13	C12	H15	179.3°	179.9°
C10	C11	C12	C13	0.5°	0.3°
C10	C11	C12	F1	179.9°	180.0°
C11	C10	C9	H14	179.2°	180.0°
C10	C11	C12	H15	179.5°	179.8°
F2	C13	C12	C11	180.0°	179.9°
F2	C13	C12	H15	0.0°	0.1°
C13	C12	C11	H15	180.0°	179.9°
C13	C12	C11	F1	179.4°	179.7°
C12	C11	C10	H9	179.7°	180.0°
F1	C11	C10	H9	0.1°	0.0°
F1	C11	C12	H15	0.7°	0.2°
H1	N3	C7	H8	70.1°	24.5°
H2	C5	H3	H4	120.0°	120.0°
H5	C6	H6	H7	120.0°	120.1°
H8	C7	C3	H13	17.6°	46.1°
H9	C10	C9	H14	0.8°	0.3°
H10	C1	H11	H12	120.0°	119.9°

Release date:	2019-05-08
Definition date:	2019-03-22
Last modified:	2019-05-03
Release status:	REL
Processing site:	RCSB
Derived from:	6R4B