KJD

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O2	S1	doub	1.42Å	1.43Å
N3	S1	sing	1.66Å	1.60Å
F1	C9	sing	1.35Å	1.36Å
O1	C10	sing	1.36Å	1.35Å
S1	C15	sing	1.76Å	1.77Å
S1	O3	doub	1.42Å	1.43Å
C9	C10	doub	1.39Å	1.38Å	Aromatic
C9	C8	sing	1.38Å	1.37Å	Aromatic
C10	C11	sing	1.39Å	1.38Å	Aromatic
C15	C16	doub	1.38Å	1.38Å	Aromatic
C15	C14	sing	1.38Å	1.38Å	Aromatic
C8	C6	doub	1.39Å	1.39Å	Aromatic
C16	C17	sing	1.38Å	1.38Å	Aromatic
C14	C13	doub	1.38Å	1.38Å	Aromatic
C11	F2	sing	1.35Å	1.37Å
C11	C12	doub	1.38Å	1.37Å	Aromatic
C17	C7	doub	1.39Å	1.39Å	Aromatic
C13	C7	sing	1.39Å	1.39Å	Aromatic
C6	C12	sing	1.39Å	1.39Å	Aromatic
C6	C1	sing	1.48Å	1.49Å
C5	C1	doub	1.39Å	1.39Å	Aromatic
C5	C4	sing	1.40Å	1.39Å	Aromatic
C7	C4	sing	1.48Å	1.48Å
C1	C2	sing	1.40Å	1.42Å	Aromatic
C4	C3	doub	1.39Å	1.39Å	Aromatic
C2	N2	sing	1.39Å	1.33Å
C2	N1	doub	1.32Å	1.35Å	Aromatic
C3	N1	sing	1.32Å	1.34Å	Aromatic
C14	H1	sing	1.08Å	1.08Å
C5	H2	sing	1.08Å	1.08Å
C8	H3	sing	1.08Å	1.08Å
C12	H4	sing	1.08Å	1.08Å
C13	H5	sing	1.08Å	1.08Å
N2	H6	sing	0.97Å	1.00Å
N2	H7	sing	0.97Å	1.00Å
C3	H8	sing	1.08Å	1.08Å
N3	H9	sing	0.97Å	1.00Å
N3	H10	sing	0.97Å	1.00Å
C16	H11	sing	1.08Å	1.08Å
C17	H12	sing	1.08Å	1.08Å
O1	H13	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O2	S1	N3	107.0°	106.4°
O2	S1	C15	107.0°	106.4°
O2	S1	O3	118.9°	123.2°
N3	S1	C15	108.5°	107.2°
N3	S1	O3	107.3°	106.4°
S1	N3	H9	109.5°	120.0°
S1	N3	H10	109.5°	120.1°
F1	C9	C10	119.1°	119.9°
F1	C9	C8	119.2°	120.0°
O1	C10	C9	120.8°	120.0°
O1	C10	C11	121.5°	120.0°
C10	O1	H13	109.5°	114.0°
C15	S1	O3	107.9°	106.4°
S1	C15	C16	120.3°	119.9°
S1	C15	C14	119.5°	119.9°
C10	C9	C8	121.7°	120.1°
C9	C10	C11	117.7°	120.1°
C9	C8	C6	120.0°	119.9°
C9	C8	H3	120.0°	120.1°
C10	C11	F2	119.2°	120.0°
C10	C11	C12	121.6°	120.1°
C16	C15	C14	120.2°	120.2°
C15	C16	C17	119.7°	120.2°
C15	C16	H11	120.2°	120.0°
C15	C14	C13	119.6°	120.1°
C15	C14	H1	120.2°	119.9°
C8	C6	C12	118.9°	119.9°
C8	C6	C1	120.3°	120.1°
C6	C8	H3	120.0°	120.0°
C16	C17	C7	121.3°	119.8°
C17	C16	H11	120.1°	119.9°
C16	C17	H12	119.4°	120.1°
C14	C13	C7	121.5°	119.9°
C13	C14	H1	120.2°	120.0°
C14	C13	H5	119.2°	120.0°
F2	C11	C12	119.2°	119.9°
C11	C12	C6	120.0°	119.9°
C11	C12	H4	120.0°	120.0°
C17	C7	C13	117.7°	119.8°
C17	C7	C4	121.7°	120.1°
C7	C17	H12	119.4°	120.1°
C13	C7	C4	120.6°	120.2°
C7	C13	H5	119.3°	120.0°
C12	C6	C1	120.8°	120.1°
C6	C12	H4	120.0°	120.0°
C6	C1	C5	120.2°	120.5°
C6	C1	C2	121.1°	120.5°
C1	C5	C4	119.9°	118.3°
C5	C1	C2	118.6°	119.0°
C1	C5	H2	120.1°	120.9°
C5	C4	C7	120.9°	120.4°
C5	C4	C3	117.1°	119.2°
C4	C5	H2	120.0°	120.8°
C7	C4	C3	121.9°	120.4°
C1	C2	N2	122.1°	119.7°
C1	C2	N1	121.5°	120.6°
C4	C3	N1	124.9°	121.0°
C4	C3	H8	117.6°	119.5°
N2	C2	N1	116.4°	119.7°
C2	N2	H6	109.5°	120.0°
C2	N2	H7	109.4°	120.0°
C2	N1	C3	118.0°	121.9°
N1	C3	H8	117.6°	119.5°
H6	N2	H7	109.5°	120.0°
H9	N3	H10	109.4°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O2	S1	N3	C15	115.1°	113.5°
O2	S1	N3	O3	128.6°	132.9°
O2	S1	C15	O3	129.0°	132.9°
O2	S1	C15	C16	131.8°	23.6°
O2	S1	C15	C14	47.1°	156.5°
O2	S1	N3	H9	180.0°	96.5°
O2	S1	N3	H10	60.0°	83.5°
N3	S1	C15	O3	115.9°	113.6°
N3	S1	C15	C16	16.7°	90.0°
N3	S1	C15	C14	162.2°	90.0°
S1	N3	H9	H10	120.0°	180.0°
F1	C9	C10	O1	0.2°	0.1°
F1	C9	C10	C8	179.3°	179.9°
F1	C9	C10	C11	179.8°	179.9°
F1	C9	C8	C6	179.5°	180.0°
F1	C9	C8	H3	0.5°	0.1°
O1	C10	C9	C11	179.9°	180.0°
O1	C10	C9	C8	179.5°	180.0°
O1	C10	C11	F2	0.0°	0.0°
O1	C10	C11	C12	180.0°	180.0°
S1	C15	C16	C14	178.9°	180.0°
S1	C15	C16	C17	179.6°	180.0°
S1	C15	C14	C13	179.8°	180.0°
S1	C15	C14	H1	0.2°	0.2°
C15	S1	N3	H9	64.9°	150.0°
C15	S1	N3	H10	175.1°	30.0°
S1	C15	C16	H11	0.4°	0.0°
O3	S1	C15	C16	99.2°	156.5°
O3	S1	C15	C14	81.9°	23.6°
O3	S1	N3	H9	51.4°	36.5°
O3	S1	N3	H10	68.6°	143.5°
C10	C9	C8	C6	1.3°	0.0°
C9	C10	C11	F2	179.9°	180.0°
C9	C10	C11	C12	0.0°	0.0°
C10	C9	C8	H3	178.7°	180.0°
C9	C10	O1	H13	180.0°	90.0°
C8	C9	C10	C11	0.5°	0.0°
C9	C8	C6	H3	180.0°	179.9°
C9	C8	C6	C12	1.5°	0.1°
C9	C8	C6	C1	180.0°	179.7°
C10	C11	F2	C12	180.0°	180.0°
C10	C11	C12	C6	0.3°	0.0°
C10	C11	C12	H4	179.8°	179.8°
C11	C10	O1	H13	0.1°	90.0°
C15	C16	C17	H11	180.0°	180.0°
C16	C15	C14	C13	0.9°	0.0°
C15	C16	C17	C7	0.1°	0.3°
C16	C15	C14	H1	179.1°	179.7°
C15	C16	C17	H12	179.9°	180.0°
C14	C15	C16	C17	0.7°	0.0°
C15	C14	C13	H1	180.0°	179.8°
C15	C14	C13	C7	0.5°	0.2°
C15	C14	C13	H5	179.5°	179.7°
C14	C15	C16	H11	179.3°	180.0°
C8	C6	C12	C11	1.0°	0.0°
C8	C6	C12	C1	178.4°	179.7°
C8	C6	C1	C5	131.6°	49.7°
C8	C6	C1	C2	45.6°	130.3°
C8	C6	C12	H4	179.0°	179.7°
C16	C17	C7	H12	180.0°	179.7°
C16	C17	C7	C13	0.3°	0.5°
C16	C17	C7	C4	179.3°	180.0°
C14	C13	C7	C17	0.0°	0.5°
C14	C13	C7	H5	180.0°	179.9°
C14	C13	C7	C4	179.1°	180.0°
F2	C11	C12	C6	179.8°	180.0°
F2	C11	C12	H4	0.2°	0.3°
C11	C12	C6	H4	180.0°	179.8°
C11	C12	C6	C1	179.5°	179.7°
C17	C7	C13	C4	179.1°	179.5°
C17	C7	C4	C5	26.4°	0.2°
C17	C7	C4	C3	157.2°	179.5°
C17	C7	C13	H5	180.0°	179.5°
C7	C17	C16	H11	179.9°	179.7°
C13	C7	C4	C5	152.7°	179.7°
C13	C7	C4	C3	23.7°	0.0°
C7	C13	C14	H1	179.5°	180.0°
C13	C7	C17	H12	179.8°	179.8°
C12	C6	C1	C5	49.9°	130.0°
C12	C6	C1	C2	132.8°	50.0°
C12	C6	C8	H3	178.5°	180.0°
C6	C1	C5	C2	177.3°	180.0°
C6	C1	C5	C4	179.5°	180.0°
C6	C1	C2	N2	2.9°	0.0°
C6	C1	C2	N1	179.3°	180.0°
C6	C1	C5	H2	0.5°	0.0°
C1	C6	C8	H3	0.0°	0.3°
C1	C6	C12	H4	0.5°	0.1°
C1	C5	C4	H2	180.0°	180.0°
C1	C5	C4	C7	178.7°	179.7°
C1	C5	C4	C3	2.1°	0.0°
C5	C1	C2	N2	179.8°	180.0°
C5	C1	C2	N1	2.0°	0.0°
C5	C4	C7	C3	176.4°	179.7°
C4	C5	C1	C2	2.2°	0.0°
C5	C4	C3	N1	1.9°	0.0°
C5	C4	C3	H8	178.1°	180.0°
C7	C4	C3	N1	178.4°	179.7°
C7	C4	C5	H2	1.3°	0.3°
C4	C7	C13	H5	0.9°	0.1°
C7	C4	C3	H8	1.6°	0.3°
C4	C7	C17	H12	0.7°	0.2°
C1	C2	N2	N1	177.9°	180.0°
C1	C2	N1	C3	1.7°	0.0°
C2	C1	C5	H2	177.8°	180.0°
C1	C2	N2	H6	177.9°	0.0°
C1	C2	N2	H7	57.9°	180.0°
C4	C3	N1	C2	1.7°	0.0°
C4	C3	N1	H8	180.0°	180.0°
C3	C4	C5	H2	177.9°	180.0°
N2	C2	N1	C3	179.6°	180.0°
C2	N2	H6	H7	120.0°	179.9°
N1	C2	N2	H6	0.0°	179.9°
N1	C2	N2	H7	120.0°	0.0°
C2	N1	C3	H8	178.3°	180.0°
H1	C14	C13	H5	0.6°	0.0°
H11	C16	C17	H12	0.1°	0.0°

Release date:	2019-01-16
Definition date:	2018-12-14
Last modified:	2019-01-11
Release status:	REL
Processing site:	RCSB
Derived from:	6NCG