9IK

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	C1	doub	1.38Å	1.38Å	Aromatic
C	C17	sing	1.38Å	1.38Å	Aromatic
C1	C2	sing	1.38Å	1.39Å	Aromatic
C17	C16	doub	1.38Å	1.38Å	Aromatic
C2	C3	doub	1.39Å	1.39Å	Aromatic
C16	C3	sing	1.39Å	1.38Å	Aromatic
C3	O	sing	1.36Å	1.38Å
C15	C14	doub	1.38Å	1.39Å	Aromatic
C15	C4	sing	1.39Å	1.39Å	Aromatic
O	C4	sing	1.36Å	1.40Å
C14	C7	sing	1.39Å	1.39Å	Aromatic
C4	C5	doub	1.39Å	1.38Å	Aromatic
C7	N	sing	1.40Å	1.40Å
C7	C6	doub	1.39Å	1.39Å	Aromatic
C5	C6	sing	1.38Å	1.39Å	Aromatic
N	C8	sing	1.38Å	1.36Å
C12	C13	sing	1.46Å	1.43Å	Aromatic
C12	C11	doub	1.34Å	1.36Å	Aromatic
C8	C13	doub	1.40Å	1.42Å	Aromatic
C8	N1	sing	1.33Å	1.35Å	Aromatic
C13	C10	sing	1.41Å	1.41Å	Aromatic
C11	N3	sing	1.37Å	1.38Å	Aromatic
N1	C9	doub	1.32Å	1.34Å	Aromatic
C10	N3	sing	1.37Å	1.37Å	Aromatic
C10	N2	doub	1.33Å	1.36Å	Aromatic
C9	N2	sing	1.32Å	1.34Å	Aromatic
C2	H1	sing	1.08Å	1.08Å
N3	H2	sing	0.97Å	1.00Å
C5	H3	sing	1.08Å	1.08Å
C6	H4	sing	1.08Å	1.08Å
C17	H5	sing	1.08Å	1.08Å
C	H6	sing	1.08Å	1.08Å
C16	H7	sing	1.08Å	1.08Å
C1	H8	sing	1.08Å	1.08Å
C15	H9	sing	1.08Å	1.08Å
C14	H10	sing	1.08Å	1.08Å
N	H11	sing	0.97Å	1.00Å
C12	H12	sing	1.08Å	1.08Å
C11	H13	sing	1.08Å	1.08Å
C9	H14	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C	C17	120.0°	120.1°
C	C1	C2	120.3°	120.0°
C1	C	H6	120.0°	119.9°
C	C1	H8	119.8°	120.0°
C	C17	C16	120.5°	120.1°
C	C17	H5	119.7°	119.9°
C17	C	H6	120.0°	120.0°
C1	C2	C3	119.1°	120.0°
C1	C2	H1	120.4°	120.0°
C2	C1	H8	119.8°	120.0°
C17	C16	C3	119.1°	120.0°
C16	C17	H5	119.7°	120.0°
C17	C16	H7	120.5°	120.1°
C2	C3	C16	120.8°	119.8°
C2	C3	O	120.3°	120.1°
C3	C2	H1	120.4°	120.0°
C16	C3	O	118.8°	120.1°
C3	C16	H7	120.4°	120.0°
C3	O	C4	119.7°	118.0°
C14	C15	C4	119.5°	120.0°
C15	C14	C7	120.4°	120.1°
C14	C15	H9	120.2°	120.0°
C15	C14	H10	119.8°	120.0°
C15	C4	O	121.8°	120.0°
C15	C4	C5	120.4°	120.1°
C4	C15	H9	120.2°	120.0°
O	C4	C5	117.6°	120.0°
C14	C7	N	121.1°	120.1°
C14	C7	C6	119.4°	119.9°
C7	C14	H10	119.8°	120.0°
C4	C5	C6	119.8°	120.0°
C4	C5	H3	120.1°	120.0°
N	C7	C6	119.5°	120.0°
C7	N	C8	126.9°	120.0°
C7	N	H11	116.6°	120.0°
C7	C6	C5	120.4°	120.0°
C7	C6	H4	119.8°	120.0°
C6	C5	H3	120.1°	120.0°
C5	C6	H4	119.8°	120.0°
N	C8	C13	120.4°	120.9°
N	C8	N1	119.1°	120.8°
C8	N	H11	116.6°	120.0°
C13	C12	C11	106.5°	106.8°
C12	C13	C8	138.1°	135.1°
C12	C13	C10	106.8°	106.2°
C13	C12	H12	126.8°	126.6°
C12	C11	N3	110.3°	109.8°
C11	C12	H12	126.7°	126.6°
C12	C11	H13	124.9°	125.2°
C13	C8	N1	120.5°	118.3°
C8	C13	C10	115.0°	118.7°
C8	N1	C9	117.7°	121.0°
C13	C10	N3	108.2°	107.1°
C13	C10	N2	125.9°	118.5°
C11	N3	C10	108.2°	110.0°
C11	N3	H2	125.9°	125.0°
N3	C11	H13	124.8°	125.0°
N1	C9	N2	128.6°	122.7°
N1	C9	H14	115.7°	118.6°
N3	C10	N2	125.9°	134.3°
C10	N3	H2	125.9°	125.0°
C10	N2	C9	112.2°	120.7°
N2	C9	H14	115.7°	118.6°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C	C17	H6	180.0°	180.0°
C	C1	C2	H8	180.0°	180.0°
C1	C	C17	C16	1.7°	0.2°
C	C1	C2	C3	1.4°	0.0°
C	C1	C2	H1	178.6°	179.7°
C1	C	C17	H5	178.3°	179.7°
C17	C	C1	C2	0.8°	0.0°
C	C17	C16	H5	180.0°	179.5°
C	C17	C16	C3	0.2°	0.5°
C	C17	C16	H7	179.8°	180.0°
C17	C	C1	H8	179.1°	180.0°
C1	C2	C3	H1	180.0°	179.7°
C1	C2	C3	C16	2.9°	0.3°
C1	C2	C3	O	172.9°	179.8°
C2	C1	C	H6	179.1°	180.0°
C17	C16	C3	C2	2.1°	0.5°
C17	C16	C3	H7	180.0°	179.5°
C17	C16	C3	O	173.7°	179.5°
C16	C17	C	H6	178.3°	179.8°
C2	C3	C16	O	175.8°	179.9°
C2	C3	O	C4	91.8°	173.7°
C2	C3	C16	H7	177.9°	180.0°
C3	C2	C1	H8	178.6°	180.0°
C16	C3	O	C4	92.4°	6.2°
C16	C3	C2	H1	177.1°	180.0°
C3	C16	C17	H5	179.8°	180.0°
C3	O	C4	C15	7.9°	68.1°
C3	O	C4	C5	176.3°	112.2°
O	C3	C2	H1	7.1°	0.1°
O	C3	C16	H7	6.3°	0.1°
C14	C15	C4	H9	180.0°	179.6°
C14	C15	C4	O	175.2°	179.7°
C15	C14	C7	H10	180.0°	179.5°
C14	C15	C4	C5	0.5°	0.0°
C15	C14	C7	N	177.2°	180.0°
C15	C14	C7	C6	1.5°	0.8°
C15	C4	O	C5	175.8°	179.7°
C4	C15	C14	C7	0.3°	0.5°
C15	C4	C5	C6	1.1°	0.2°
C15	C4	C5	H3	178.9°	179.7°
C4	C15	C14	H10	179.7°	180.0°
O	C4	C5	C6	176.9°	180.0°
O	C4	C5	H3	3.1°	0.0°
O	C4	C15	H9	4.8°	0.2°
C14	C7	N	C6	178.7°	179.2°
C14	C7	C6	C5	3.1°	0.6°
C14	C7	N	C8	123.0°	145.2°
C14	C7	C6	H4	177.0°	179.5°
C7	C14	C15	H9	179.7°	180.0°
C14	C7	N	H11	57.0°	34.8°
C4	C5	C6	C7	2.9°	0.1°
C4	C5	C6	H3	180.0°	179.9°
C4	C5	C6	H4	177.2°	180.0°
C5	C4	C15	H9	179.5°	179.5°
N	C7	C6	C5	175.6°	179.8°
C7	N	C8	H11	180.0°	180.0°
C7	N	C8	C13	179.3°	176.4°
C7	N	C8	N1	2.0°	3.7°
N	C7	C6	H4	4.3°	0.3°
N	C7	C14	H10	2.8°	0.6°
C7	C6	C5	H4	180.0°	180.0°
C6	C7	N	C8	58.3°	35.6°
C7	C6	C5	H3	177.1°	180.0°
C6	C7	C14	H10	178.5°	179.7°
C6	C7	N	H11	121.7°	144.4°
N	C8	C13	C12	6.7°	0.1°
N	C8	C13	N1	178.6°	179.9°
N	C8	C13	C10	176.9°	180.0°
N	C8	N1	C9	175.7°	179.9°
C13	C12	C11	H12	180.0°	179.9°
C12	C13	C8	C10	176.4°	179.9°
C12	C13	C8	N1	174.7°	180.0°
C13	C12	C11	N3	0.8°	0.0°
C12	C13	C10	N3	1.1°	0.0°
C12	C13	C10	N2	178.4°	180.0°
C13	C12	C11	H13	179.2°	179.9°
C11	C12	C13	C8	177.8°	180.0°
C11	C12	C13	C10	1.2°	0.0°
C12	C11	N3	H13	180.0°	180.0°
C12	C11	N3	C10	0.2°	0.0°
C12	C11	N3	H2	179.8°	180.0°
C13	C8	N1	C9	2.9°	0.0°
C8	C13	C10	N3	178.6°	180.0°
C8	C13	C10	N2	0.9°	0.1°
C13	C8	N	H11	0.7°	3.6°
C8	C13	C12	H12	2.2°	0.1°
N1	C8	C13	C10	1.7°	0.0°
C8	N1	C9	N2	1.7°	0.0°
N1	C8	N	H11	178.0°	176.3°
C8	N1	C9	H14	178.3°	180.0°
C13	C10	N3	C11	0.6°	0.0°
C13	C10	N3	N2	179.4°	180.0°
C13	C10	N2	C9	2.0°	0.0°
C13	C10	N3	H2	179.4°	179.9°
C10	C13	C12	H12	178.8°	180.0°
C11	N3	C10	H2	180.0°	180.0°
C11	N3	C10	N2	178.8°	180.0°
N3	C11	C12	H12	179.2°	180.0°
N1	C9	N2	C10	0.7°	0.0°
N1	C9	N2	H14	180.0°	179.9°
N3	C10	N2	C9	177.4°	180.0°
C10	N3	C11	H13	179.8°	179.9°
N2	C10	N3	H2	1.1°	0.0°
C10	N2	C9	H14	179.3°	179.9°
H1	C2	C1	H8	1.4°	0.3°
H2	N3	C11	H13	0.2°	0.0°
H3	C5	C6	H4	2.9°	0.1°
H5	C17	C	H6	1.7°	0.2°
H5	C17	C16	H7	0.2°	0.5°
H6	C	C1	H8	0.9°	0.0°
H9	C15	C14	H10	0.3°	0.5°
H12	C12	C11	H13	0.9°	0.0°

Release date:	2022-03-09
Definition date:	2021-11-12
Last modified:	2022-08-22
Release status:	REL
Processing site:	PDBE
Derived from:	7Q8Z