DZJ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
S1	C7	sing	1.77Å	1.79Å
S1	C5	sing	1.77Å	1.72Å
N2	C7	doub	1.32Å	1.29Å
N2	C10	sing	1.33Å	1.38Å
O1	C10	sing	1.35Å	1.35Å
C7	N1	sing	1.36Å	1.43Å
C6	C5	doub	1.39Å	1.41Å	Aromatic
C6	C1	sing	1.38Å	1.41Å	Aromatic
C5	C4	sing	1.39Å	1.41Å	Aromatic
C10	C9	doub	1.39Å	1.37Å
CL1	C1	sing	1.74Å	1.73Å
N1	C4	sing	1.40Å	1.46Å
N1	C8	sing	1.37Å	1.39Å
C1	C2	doub	1.39Å	1.42Å	Aromatic
C4	C3	doub	1.40Å	1.43Å	Aromatic
C9	C8	sing	1.39Å	1.50Å
C9	C11	sing	1.51Å	1.54Å
C8	O2	doub	1.22Å	1.24Å
C2	C3	sing	1.38Å	1.43Å	Aromatic
C11	C12	sing	1.51Å	1.52Å
C17	C12	doub	1.38Å	1.43Å	Aromatic
C17	C16	sing	1.38Å	1.42Å	Aromatic
C12	C13	sing	1.38Å	1.43Å	Aromatic
C16	C15	doub	1.38Å	1.42Å	Aromatic
C13	C14	doub	1.38Å	1.42Å	Aromatic
C15	C14	sing	1.38Å	1.42Å	Aromatic
C2	H1	sing	1.08Å	1.08Å
C3	H2	sing	1.08Å	1.08Å
C11	H3	sing	1.09Å	1.10Å
C11	H4	sing	1.09Å	1.10Å
C13	H5	sing	1.08Å	1.08Å
C14	H6	sing	1.08Å	1.08Å
C15	H7	sing	1.08Å	1.08Å
C16	H8	sing	1.08Å	1.08Å
C17	H9	sing	1.08Å	1.08Å
C6	H10	sing	1.08Å	1.08Å
O1	H11	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C7	S1	C5	92.7°	94.8°
S1	C7	N2	126.6°	130.5°
S1	C7	N1	109.2°	106.8°
S1	C5	C6	122.5°	132.1°
S1	C5	C4	113.3°	106.3°
C7	N2	C10	118.7°	121.5°
N2	C7	N1	124.2°	122.6°
N2	C10	O1	108.9°	120.5°
N2	C10	C9	123.2°	119.0°
O1	C10	C9	127.9°	120.5°
C10	O1	H11	109.5°	114.0°
C7	N1	C4	113.0°	116.6°
C7	N1	C8	119.3°	117.9°
C5	C6	C1	118.3°	119.8°
C6	C5	C4	124.2°	121.5°
C5	C6	H10	120.8°	120.1°
C6	C1	CL1	118.0°	120.3°
C6	C1	C2	119.8°	119.5°
C1	C6	H10	120.9°	120.1°
C5	C4	N1	111.7°	115.5°
C5	C4	C3	116.9°	117.8°
C10	C9	C8	118.3°	119.2°
C10	C9	C11	121.4°	120.4°
CL1	C1	C2	122.1°	120.2°
C4	N1	C8	127.7°	125.5°
N1	C4	C3	131.3°	126.8°
N1	C8	C9	116.4°	119.8°
N1	C8	O2	121.7°	120.1°
C1	C2	C3	120.6°	120.8°
C1	C2	H1	119.7°	119.6°
C4	C3	C2	120.1°	120.6°
C4	C3	H2	119.9°	119.7°
C8	C9	C11	120.3°	120.4°
C9	C8	O2	121.9°	120.1°
C9	C11	C12	114.7°	109.4°
C9	C11	H3	108.2°	109.5°
C9	C11	H4	108.2°	109.5°
C3	C2	H1	119.7°	119.6°
C2	C3	H2	120.0°	119.7°
C11	C12	C17	120.8°	120.0°
C11	C12	C13	119.3°	120.0°
C12	C11	H3	108.1°	109.5°
C12	C11	H4	108.1°	109.4°
C12	C17	C16	119.9°	120.0°
C17	C12	C13	119.8°	120.0°
C12	C17	H9	120.1°	120.1°
C17	C16	C15	119.7°	120.0°
C17	C16	H8	120.2°	120.0°
C16	C17	H9	120.0°	119.9°
C12	C13	C14	120.1°	120.0°
C12	C13	H5	119.9°	120.0°
C16	C15	C14	120.6°	120.0°
C16	C15	H7	119.7°	120.0°
C15	C16	H8	120.1°	120.0°
C13	C14	C15	119.8°	120.0°
C14	C13	H5	119.9°	120.0°
C13	C14	H6	120.1°	120.0°
C15	C14	H6	120.1°	120.0°
C14	C15	H7	119.7°	120.0°
H3	C11	H4	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
S1	C7	N2	N1	179.5°	179.9°
S1	C7	N2	C10	178.4°	180.0°
C7	S1	C5	C6	179.0°	179.9°
C7	S1	C5	C4	0.7°	0.0°
S1	C7	N1	C4	0.4°	0.0°
S1	C7	N1	C8	179.3°	180.0°
C5	S1	C7	N2	179.0°	180.0°
C5	S1	C7	N1	0.6°	0.0°
S1	C5	C6	C4	179.7°	179.9°
S1	C5	C6	C1	178.0°	180.0°
S1	C5	C4	N1	0.6°	0.0°
S1	C5	C4	C3	179.0°	180.0°
S1	C5	C6	H10	2.0°	0.1°
C7	N2	C10	O1	178.8°	180.0°
C7	N2	C10	C9	0.6°	0.1°
N2	C7	N1	C4	179.2°	180.0°
N2	C7	N1	C8	0.2°	0.0°
N2	C10	O1	C9	178.1°	179.9°
C10	N2	C7	N1	1.1°	0.0°
N2	C10	C9	C8	0.7°	0.1°
N2	C10	C9	C11	176.8°	180.0°
N2	C10	O1	H11	0.0°	0.0°
O1	C10	C9	C8	177.2°	180.0°
O1	C10	C9	C11	1.1°	0.1°
C7	N1	C4	C5	0.1°	0.0°
C7	N1	C4	C8	178.8°	180.0°
C7	N1	C4	C3	179.4°	180.0°
C7	N1	C8	C9	1.0°	0.0°
C7	N1	C8	O2	178.4°	180.0°
C5	C6	C1	H10	180.0°	180.0°
C5	C6	C1	CL1	178.7°	179.7°
C6	C5	C4	N1	179.1°	180.0°
C5	C6	C1	C2	2.7°	0.1°
C6	C5	C4	C3	1.3°	0.0°
C1	C6	C5	C4	2.3°	0.1°
C6	C1	CL1	C2	175.9°	179.8°
C6	C1	C2	C3	2.2°	0.1°
C6	C1	C2	H1	177.8°	180.0°
C5	C4	N1	C3	179.5°	180.0°
C5	C4	N1	C8	178.7°	180.0°
C5	C4	C3	C2	0.7°	0.0°
C5	C4	C3	H2	179.2°	180.0°
C4	C5	C6	H10	177.7°	180.0°
C10	C9	C8	N1	1.4°	0.1°
C10	C9	C8	C11	176.1°	180.0°
C10	C9	C8	O2	178.8°	180.0°
C10	C9	C11	C12	99.2°	95.0°
C10	C9	C11	H3	140.1°	25.0°
C10	C9	C11	H4	21.6°	145.0°
C9	C10	O1	H11	178.1°	179.9°
CL1	C1	C2	C3	178.1°	179.7°
CL1	C1	C2	H1	1.9°	0.2°
CL1	C1	C6	H10	1.3°	0.2°
C4	N1	C8	C9	177.8°	180.0°
C4	N1	C8	O2	0.4°	0.0°
N1	C4	C3	C2	179.8°	179.9°
N1	C4	C3	H2	0.2°	0.0°
C8	N1	C4	C3	1.8°	0.0°
N1	C8	C9	O2	177.3°	179.9°
N1	C8	C9	C11	177.6°	180.0°
C1	C2	C3	C4	1.2°	0.1°
C1	C2	C3	H1	180.0°	179.9°
C1	C2	C3	H2	178.8°	180.0°
C2	C1	C6	H10	177.3°	180.0°
C4	C3	C2	H2	180.0°	180.0°
C4	C3	C2	H1	178.8°	180.0°
C8	C9	C11	C12	76.8°	85.0°
C8	C9	C11	H3	43.9°	155.0°
C8	C9	C11	H4	162.4°	35.0°
C11	C9	C8	O2	5.1°	0.1°
C9	C11	C12	H3	120.8°	120.0°
C9	C11	C12	H4	120.8°	120.0°
C9	C11	C12	C17	36.8°	90.3°
C9	C11	C12	C13	143.6°	90.0°
C9	C11	H3	H4	117.6°	120.1°
C11	C12	C17	C13	179.6°	179.7°
C11	C12	C17	C16	179.7°	179.7°
C11	C12	C13	C14	179.6°	180.0°
C12	C11	H3	H4	117.6°	120.0°
C11	C12	C13	H5	0.4°	0.1°
C11	C12	C17	H9	0.3°	0.0°
C12	C17	C16	H9	180.0°	179.7°
C12	C17	C16	C15	0.0°	0.6°
C17	C12	C13	C14	0.0°	0.3°
C17	C12	C11	H3	157.5°	29.7°
C17	C12	C11	H4	84.0°	149.7°
C17	C12	C13	H5	180.0°	179.8°
C12	C17	C16	H8	180.0°	179.7°
C16	C17	C12	C13	0.1°	0.6°
C17	C16	C15	H8	180.0°	179.7°
C17	C16	C15	C14	0.2°	0.3°
C17	C16	C15	H7	179.8°	179.8°
C12	C13	C14	H5	180.0°	179.9°
C12	C13	C14	C15	0.2°	0.0°
C13	C12	C11	H3	22.8°	150.0°
C13	C12	C11	H4	95.6°	30.0°
C12	C13	C14	H6	179.9°	180.0°
C13	C12	C17	H9	180.0°	179.7°
C16	C15	C14	C13	0.3°	0.0°
C16	C15	C14	H7	180.0°	179.9°
C16	C15	C14	H6	179.8°	180.0°
C15	C16	C17	H9	180.0°	179.7°
C13	C14	C15	H6	180.0°	180.0°
C13	C14	C15	H7	179.7°	180.0°
C15	C14	C13	H5	179.9°	180.0°
C14	C15	C16	H8	179.8°	180.0°
H1	C2	C3	H2	1.3°	0.0°
H5	C13	C14	H6	0.1°	0.1°
H6	C14	C15	H7	0.3°	0.1°
H7	C15	C16	H8	0.2°	0.1°
H8	C16	C17	H9	0.0°	0.0°

Release date:	2017-12-13
Definition date:	2017-11-17
Last modified:	2020-02-14
Release status:	REL
Processing site:	RCSB
Derived from:	6BN5