4B6

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C15	C16	doub	1.38Å	1.39Å	Aromatic
C15	C14	sing	1.38Å	1.40Å	Aromatic
C16	C17	sing	1.38Å	1.39Å	Aromatic
C14	C13	doub	1.38Å	1.39Å	Aromatic
C17	F1	sing	1.35Å	1.34Å
C17	C12	doub	1.39Å	1.40Å	Aromatic
C13	C12	sing	1.39Å	1.40Å	Aromatic
C12	N3	sing	1.40Å	1.44Å
N3	C11	sing	1.39Å	1.41Å
S1	C11	sing	1.76Å	1.72Å	Aromatic
S1	C10	sing	1.76Å	1.75Å	Aromatic
C11	N2	doub	1.30Å	1.38Å	Aromatic
C10	C9	doub	1.34Å	1.36Å	Aromatic
N2	C9	sing	1.33Å	1.43Å	Aromatic
C9	C3	sing	1.48Å	1.47Å
C3	C2	doub	1.39Å	1.41Å	Aromatic
C3	C4	sing	1.39Å	1.40Å	Aromatic
C2	C1	sing	1.38Å	1.39Å	Aromatic
C4	C5	doub	1.38Å	1.39Å	Aromatic
C1	C6	doub	1.39Å	1.39Å	Aromatic
C5	C6	sing	1.39Å	1.40Å	Aromatic
C6	N1	sing	1.40Å	1.44Å
N1	C7	sing	1.35Å	1.41Å
O1	C7	doub	1.21Å	1.24Å
C7	C8	sing	1.51Å	1.50Å
N1	H1	sing	0.97Å	1.00Å
N3	H2	sing	0.97Å	1.00Å
C4	H3	sing	1.08Å	1.08Å
C5	H4	sing	1.08Å	1.08Å
C8	H5	sing	1.09Å	1.10Å
C8	H6	sing	1.09Å	1.10Å
C8	H7	sing	1.09Å	1.10Å
C10	H8	sing	1.08Å	1.08Å
C13	H9	sing	1.08Å	1.08Å
C15	H10	sing	1.08Å	1.08Å
C1	H11	sing	1.08Å	1.08Å
C14	H12	sing	1.08Å	1.08Å
C16	H13	sing	1.08Å	1.08Å
C2	H14	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C16	C15	C14	120.2°	120.2°
C15	C16	C17	118.7°	120.1°
C16	C15	H10	119.9°	119.9°
C15	C16	H13	120.6°	119.9°
C15	C14	C13	120.8°	120.1°
C14	C15	H10	119.9°	119.9°
C15	C14	H12	119.6°	119.9°
C16	C17	F1	119.3°	120.1°
C16	C17	C12	121.4°	119.9°
C17	C16	H13	120.7°	120.0°
C14	C13	C12	119.0°	120.0°
C14	C13	H9	120.5°	120.0°
C13	C14	H12	119.6°	120.0°
F1	C17	C12	119.3°	120.1°
C17	C12	C13	119.8°	119.9°
C17	C12	N3	120.7°	120.1°
C13	C12	N3	119.4°	120.1°
C12	C13	H9	120.5°	120.0°
C12	N3	C11	123.0°	120.0°
C12	N3	H2	118.5°	120.0°
N3	C11	S1	126.9°	125.2°
N3	C11	N2	120.4°	125.3°
C11	N3	H2	118.5°	120.0°
C11	S1	C10	90.2°	90.1°
S1	C11	N2	112.0°	109.5°
S1	C10	C9	113.7°	108.3°
S1	C10	H8	123.1°	125.8°
C11	N2	C9	113.7°	116.9°
C10	C9	N2	110.3°	115.3°
C10	C9	C3	129.2°	122.4°
C9	C10	H8	123.2°	125.9°
N2	C9	C3	119.1°	122.4°
C9	C3	C2	120.7°	120.0°
C9	C3	C4	120.6°	120.1°
C2	C3	C4	118.7°	119.9°
C3	C2	C1	120.9°	119.9°
C3	C2	H14	119.5°	120.0°
C3	C4	C5	120.7°	120.0°
C3	C4	H3	119.7°	120.0°
C2	C1	C6	119.6°	120.1°
C2	C1	H11	120.2°	120.0°
C1	C2	H14	119.5°	120.1°
C4	C5	C6	119.6°	120.0°
C5	C4	H3	119.7°	120.0°
C4	C5	H4	120.2°	120.0°
C1	C6	C5	120.4°	120.1°
C1	C6	N1	116.7°	120.0°
C6	C1	H11	120.2°	119.9°
C5	C6	N1	122.9°	119.9°
C6	C5	H4	120.2°	120.0°
C6	N1	C7	126.9°	120.0°
C6	N1	H1	116.5°	120.0°
N1	C7	O1	122.0°	120.0°
N1	C7	C8	114.7°	120.0°
C7	N1	H1	116.6°	120.0°
O1	C7	C8	123.3°	120.0°
C7	C8	H5	109.5°	109.4°
C7	C8	H6	109.5°	109.5°
C7	C8	H7	109.4°	109.4°
H5	C8	H6	109.4°	109.6°
H5	C8	H7	109.5°	109.5°
H6	C8	H7	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C16	C15	C14	H10	180.0°	179.8°
C15	C16	C17	H13	180.0°	179.8°
C16	C15	C14	C13	0.2°	0.0°
C15	C16	C17	F1	179.7°	180.0°
C15	C16	C17	C12	0.1°	0.5°
C16	C15	C14	H12	179.9°	180.0°
C14	C15	C16	C17	0.0°	0.2°
C15	C14	C13	H12	180.0°	180.0°
C15	C14	C13	C12	0.2°	0.0°
C15	C14	C13	H9	179.8°	179.6°
C14	C15	C16	H13	179.9°	180.0°
C16	C17	F1	C12	179.6°	179.6°
C16	C17	C12	C13	0.1°	0.5°
C16	C17	C12	N3	179.8°	179.5°
C17	C16	C15	H10	180.0°	180.0°
C14	C13	C12	C17	0.0°	0.3°
C14	C13	C12	H9	180.0°	179.6°
C14	C13	C12	N3	179.7°	179.7°
C13	C14	C15	H10	179.8°	179.7°
F1	C17	C12	C13	179.7°	180.0°
F1	C17	C12	N3	0.6°	0.1°
F1	C17	C16	H13	0.3°	0.2°
C17	C12	C13	N3	179.7°	180.0°
C17	C12	N3	C11	110.6°	149.9°
C17	C12	N3	H2	69.5°	30.1°
C17	C12	C13	H9	179.9°	179.9°
C12	C17	C16	H13	179.9°	179.7°
C13	C12	N3	C11	69.2°	30.1°
C13	C12	N3	H2	110.8°	149.9°
C12	C13	C14	H12	179.9°	180.0°
C12	N3	C11	H2	180.0°	180.0°
C12	N3	C11	S1	4.0°	6.8°
C12	N3	C11	N2	173.6°	173.5°
N3	C12	C13	H9	0.3°	0.1°
N3	C11	S1	N2	170.4°	179.8°
N3	C11	S1	C10	172.5°	179.9°
N3	C11	N2	C9	174.6°	180.0°
C11	S1	C10	C9	0.2°	0.3°
S1	C11	N2	C9	3.5°	0.2°
S1	C11	N3	H2	176.0°	173.2°
C11	S1	C10	H8	179.8°	179.9°
C10	S1	C11	N2	2.1°	0.3°
S1	C10	C9	H8	180.0°	179.8°
S1	C10	C9	N2	1.7°	0.2°
S1	C10	C9	C3	167.4°	179.7°
C11	N2	C9	C10	3.3°	0.0°
C11	N2	C9	C3	170.7°	180.0°
N2	C11	N3	H2	6.4°	6.5°
C10	C9	N2	C3	167.4°	180.0°
C10	C9	C3	C2	167.5°	180.0°
C10	C9	C3	C4	11.9°	0.6°
N2	C9	C3	C2	2.8°	0.0°
N2	C9	C3	C4	176.6°	179.5°
N2	C9	C10	H8	178.3°	179.9°
C9	C3	C2	C4	179.4°	179.4°
C9	C3	C2	C1	179.9°	180.0°
C9	C3	C4	C5	179.7°	180.0°
C9	C3	C4	H3	0.3°	0.2°
C3	C9	C10	H8	12.6°	0.1°
C9	C3	C2	H14	0.1°	0.3°
C3	C2	C1	H14	180.0°	179.7°
C2	C3	C4	C5	0.3°	0.6°
C3	C2	C1	C6	0.4°	0.3°
C2	C3	C4	H3	179.7°	179.7°
C3	C2	C1	H11	179.6°	179.7°
C4	C3	C2	C1	0.5°	0.6°
C3	C4	C5	H3	180.0°	179.8°
C3	C4	C5	C6	0.0°	0.2°
C3	C4	C5	H4	180.0°	179.7°
C4	C3	C2	H14	179.5°	179.7°
C2	C1	C6	H11	180.0°	180.0°
C2	C1	C6	C5	0.1°	0.1°
C2	C1	C6	N1	179.7°	180.0°
C4	C5	C6	C1	0.1°	0.1°
C4	C5	C6	H4	180.0°	180.0°
C4	C5	C6	N1	179.9°	180.0°
C1	C6	C5	N1	179.7°	179.9°
C1	C6	N1	C7	141.4°	33.4°
C1	C6	N1	H1	38.6°	146.3°
C1	C6	C5	H4	179.9°	179.9°
C6	C1	C2	H14	179.6°	180.0°
C5	C6	N1	C7	38.9°	146.7°
C5	C6	N1	H1	141.2°	33.6°
C6	C5	C4	H3	180.0°	180.0°
C5	C6	C1	H11	179.9°	179.9°
C6	N1	C7	H1	180.0°	179.7°
C6	N1	C7	O1	0.0°	5.3°
C6	N1	C7	C8	179.9°	174.8°
N1	C6	C5	H4	0.1°	0.0°
N1	C6	C1	H11	0.3°	0.0°
N1	C7	O1	C8	179.9°	179.9°
N1	C7	C8	H5	179.9°	59.9°
N1	C7	C8	H6	60.1°	180.0°
N1	C7	C8	H7	59.9°	60.0°
O1	C7	N1	H1	180.0°	175.0°
O1	C7	C8	H5	0.0°	120.0°
O1	C7	C8	H6	120.0°	0.1°
O1	C7	C8	H7	120.0°	120.0°
C8	C7	N1	H1	0.0°	4.9°
C7	C8	H5	H6	120.0°	120.0°
C7	C8	H5	H7	120.0°	119.9°
C7	C8	H6	H7	120.0°	119.9°
H3	C4	C5	H4	0.0°	0.0°
H5	C8	H6	H7	120.0°	120.1°
H9	C13	C14	H12	0.1°	0.3°
H10	C15	C14	H12	0.1°	0.2°
H10	C15	C16	H13	0.1°	0.2°
H11	C1	C2	H14	0.4°	0.0°

Release date:	2022-04-27
Definition date:	2021-07-08
Last modified:	2022-04-22
Release status:	REL
Processing site:	RCSB
Derived from:	5SB4