47F

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C15	C14	doub	1.38Å	1.36Å	Aromatic
C15	C16	sing	1.38Å	1.37Å	Aromatic
C14	C13	sing	1.38Å	1.36Å	Aromatic
C16	C17	doub	1.38Å	1.36Å	Aromatic
C13	C12	doub	1.39Å	1.40Å	Aromatic
C17	C12	sing	1.39Å	1.37Å	Aromatic
C12	N3	sing	1.40Å	1.43Å
N3	C11	sing	1.39Å	1.42Å
S1	C11	sing	1.76Å	1.72Å	Aromatic
S1	C10	sing	1.76Å	1.70Å	Aromatic
C11	N2	doub	1.30Å	1.27Å	Aromatic
C10	C9	doub	1.34Å	1.35Å	Aromatic
N2	C9	sing	1.33Å	1.35Å	Aromatic
C9	C3	sing	1.48Å	1.45Å
C3	C2	doub	1.39Å	1.38Å	Aromatic
C3	C4	sing	1.39Å	1.39Å	Aromatic
C2	C1	sing	1.38Å	1.36Å	Aromatic
C4	C5	doub	1.38Å	1.36Å	Aromatic
C1	C6	doub	1.39Å	1.37Å	Aromatic
C5	C6	sing	1.39Å	1.38Å	Aromatic
C6	N1	sing	1.40Å	1.42Å
N1	C7	sing	1.35Å	1.39Å
O1	C7	doub	1.21Å	1.19Å
C7	C8	sing	1.51Å	1.48Å
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
C17	H11	sing	1.08Å	1.08Å
C1	H12	sing	1.08Å	1.08Å
C14	H13	sing	1.08Å	1.08Å
C16	H14	sing	1.08Å	1.08Å
C2	H15	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C14	C15	C16	123.0°	120.1°
C15	C14	C13	117.3°	120.1°
C14	C15	H10	118.6°	119.9°
C15	C14	H13	121.3°	120.0°
C15	C16	C17	119.9°	120.1°
C16	C15	H10	118.5°	119.9°
C15	C16	H14	120.1°	120.0°
C14	C13	C12	120.4°	119.9°
C14	C13	H9	119.8°	120.0°
C13	C14	H13	121.3°	120.0°
C16	C17	C12	118.4°	119.9°
C16	C17	H11	120.8°	120.0°
C17	C16	H14	120.1°	119.9°
C13	C12	C17	121.1°	119.8°
C13	C12	N3	118.3°	120.1°
C12	C13	H9	119.8°	120.0°
C17	C12	N3	120.6°	120.1°
C12	C17	H11	120.8°	120.0°
C12	N3	C11	122.6°	120.0°
C12	N3	H2	118.7°	120.1°
N3	C11	S1	125.0°	125.3°
N3	C11	N2	119.4°	125.3°
C11	N3	H2	118.7°	120.0°
C11	S1	C10	87.7°	90.0°
S1	C11	N2	115.4°	109.4°
S1	C10	C9	111.0°	108.2°
S1	C10	H8	124.5°	125.9°
C11	N2	C9	111.8°	117.0°
C10	C9	N2	114.1°	115.4°
C10	C9	C3	125.2°	122.3°
C9	C10	H8	124.5°	126.0°
N2	C9	C3	120.1°	122.3°
C9	C3	C2	118.3°	120.0°
C9	C3	C4	122.7°	120.1°
C2	C3	C4	119.0°	119.9°
C3	C2	C1	120.9°	119.9°
C3	C2	H15	119.5°	120.0°
C3	C4	C5	120.2°	120.0°
C3	C4	H3	119.9°	120.1°
C2	C1	C6	119.4°	120.0°
C2	C1	H12	120.3°	120.0°
C1	C2	H15	119.5°	120.0°
C4	C5	C6	119.6°	120.0°
C5	C4	H3	119.9°	120.0°
C4	C5	H4	120.2°	120.0°
C1	C6	C5	120.9°	120.1°
C1	C6	N1	116.1°	120.0°
C6	C1	H12	120.3°	120.0°
C5	C6	N1	123.0°	119.9°
C6	C5	H4	120.2°	120.0°
C6	N1	C7	127.7°	120.0°
C6	N1	H1	116.1°	120.1°
N1	C7	O1	121.4°	120.0°
N1	C7	C8	114.5°	120.0°
C7	N1	H1	116.1°	119.9°
O1	C7	C8	124.1°	120.0°
C7	C8	H5	109.5°	109.5°
C7	C8	H6	109.5°	109.5°
C7	C8	H7	109.5°	109.5°
H5	C8	H6	109.5°	109.5°
H5	C8	H7	109.4°	109.4°
H6	C8	H7	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C14	C15	C16	H10	180.0°	180.0°
C15	C14	C13	H13	180.0°	180.0°
C14	C15	C16	C17	0.0°	0.3°
C15	C14	C13	C12	0.1°	0.1°
C15	C14	C13	H9	179.9°	179.7°
C14	C15	C16	H14	180.0°	179.9°
C16	C15	C14	C13	0.0°	0.0°
C15	C16	C17	H14	180.0°	179.8°
C15	C16	C17	C12	0.0°	0.5°
C15	C16	C17	H11	180.0°	180.0°
C16	C15	C14	H13	180.0°	180.0°
C14	C13	C12	H9	180.0°	179.7°
C14	C13	C12	C17	0.1°	0.3°
C14	C13	C12	N3	179.9°	179.8°
C13	C14	C15	H10	180.0°	180.0°
C16	C17	C12	C13	0.1°	0.6°
C16	C17	C12	H11	180.0°	179.5°
C16	C17	C12	N3	179.8°	179.5°
C17	C16	C15	H10	180.0°	179.7°
C13	C12	C17	N3	179.7°	179.9°
C13	C12	N3	C11	110.9°	35.3°
C13	C12	N3	H2	69.1°	144.6°
C13	C12	C17	H11	179.9°	180.0°
C12	C13	C14	H13	179.9°	180.0°
C17	C12	N3	C11	68.9°	144.7°
C17	C12	N3	H2	111.1°	35.3°
C17	C12	C13	H9	179.9°	180.0°
C12	C17	C16	H14	180.0°	179.7°
C12	N3	C11	H2	180.0°	180.0°
C12	N3	C11	S1	14.6°	6.0°
C12	N3	C11	N2	161.6°	174.3°
N3	C12	C13	H9	0.1°	0.1°
N3	C12	C17	H11	0.2°	0.1°
N3	C11	S1	N2	176.4°	179.8°
N3	C11	S1	C10	177.2°	179.9°
N3	C11	N2	C9	177.7°	180.0°
C11	S1	C10	C9	0.3°	0.2°
S1	C11	N2	C9	1.1°	0.3°
S1	C11	N3	H2	165.4°	174.1°
C11	S1	C10	H8	179.7°	180.0°
C10	S1	C11	N2	0.8°	0.3°
S1	C10	C9	H8	180.0°	179.8°
S1	C10	C9	N2	0.2°	0.2°
S1	C10	C9	C3	171.5°	179.7°
C11	N2	C9	C10	0.8°	0.1°
C11	N2	C9	C3	172.6°	180.0°
N2	C11	N3	H2	18.4°	5.7°
C10	C9	N2	C3	171.8°	179.9°
C10	C9	C3	C2	166.0°	180.0°
C10	C9	C3	C4	13.3°	0.6°
N2	C9	C3	C2	4.9°	0.1°
N2	C9	C3	C4	175.9°	179.5°
N2	C9	C10	H8	179.8°	180.0°
C9	C3	C2	C4	179.3°	179.4°
C9	C3	C2	C1	179.7°	179.9°
C9	C3	C4	C5	179.7°	180.0°
C9	C3	C4	H3	0.3°	0.3°
C3	C9	C10	H8	8.5°	0.1°
C9	C3	C2	H15	0.3°	0.3°
C3	C2	C1	H15	180.0°	179.8°
C2	C3	C4	C5	0.4°	0.6°
C3	C2	C1	C6	0.1°	0.2°
C2	C3	C4	H3	179.6°	179.7°
C3	C2	C1	H12	179.8°	179.7°
C4	C3	C2	C1	0.4°	0.5°
C3	C4	C5	H3	180.0°	179.7°
C3	C4	C5	C6	0.1°	0.3°
C3	C4	C5	H4	179.9°	179.8°
C4	C3	C2	H15	179.6°	179.7°
C2	C1	C6	H12	180.0°	180.0°
C2	C1	C6	C5	0.2°	0.0°
C2	C1	C6	N1	179.9°	180.0°
C4	C5	C6	C1	0.2°	0.0°
C4	C5	C6	H4	180.0°	179.9°
C4	C5	C6	N1	179.9°	180.0°
C1	C6	C5	N1	180.0°	180.0°
C1	C6	N1	C7	151.1°	33.3°
C1	C6	N1	H1	28.9°	146.3°
C1	C6	C5	H4	179.8°	179.9°
C6	C1	C2	H15	179.9°	180.0°
C5	C6	N1	C7	28.9°	146.7°
C5	C6	N1	H1	151.1°	33.7°
C6	C5	C4	H3	179.9°	180.0°
C5	C6	C1	H12	179.8°	180.0°
C6	N1	C7	H1	180.0°	179.6°
C6	N1	C7	O1	0.5°	5.1°
C6	N1	C7	C8	179.6°	175.0°
N1	C6	C5	H4	0.2°	0.1°
N1	C6	C1	H12	0.1°	0.0°
N1	C7	O1	C8	179.9°	180.0°
N1	C7	C8	H5	179.9°	59.9°
N1	C7	C8	H6	59.9°	180.0°
N1	C7	C8	H7	60.1°	60.0°
O1	C7	N1	H1	179.5°	175.3°
O1	C7	C8	H5	0.0°	120.0°
O1	C7	C8	H6	120.0°	0.0°
O1	C7	C8	H7	120.0°	120.0°
C8	C7	N1	H1	0.4°	4.6°
C7	C8	H5	H6	120.0°	120.1°
C7	C8	H5	H7	120.0°	120.0°
C7	C8	H6	H7	120.0°	120.0°
H3	C4	C5	H4	0.1°	0.0°
H5	C8	H6	H7	119.9°	119.9°
H9	C13	C14	H13	0.1°	0.3°
H10	C15	C14	H13	0.0°	0.0°
H10	C15	C16	H14	0.0°	0.1°
H11	C17	C16	H14	0.0°	0.2°
H12	C1	C2	H15	0.2°	0.1°

Release date:	2022-04-27
Definition date:	2021-07-08
Last modified:	2022-04-22
Release status:	REL
Processing site:	RCSB
Derived from:	5SB3