IQR

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O	C1	sing	1.43Å	1.43Å
C6	C7	doub	1.36Å	1.38Å	Aromatic
C6	C5	sing	1.40Å	1.40Å	Aromatic
C7	C8	sing	1.39Å	1.39Å	Aromatic
C1	C	sing	1.53Å	1.52Å
C1	C3	sing	1.47Å	1.48Å
C1	C2	sing	1.53Å	1.52Å
C3	C4	trip	1.17Å	1.19Å
C4	C5	sing	1.43Å	1.43Å
C5	C16	doub	1.39Å	1.40Å	Aromatic
C8	N	sing	1.38Å	1.37Å	Aromatic
C8	C15	doub	1.41Å	1.41Å	Aromatic
N	C9	sing	1.36Å	1.37Å	Aromatic
C16	C15	sing	1.39Å	1.40Å	Aromatic
C15	C10	sing	1.47Å	1.46Å	Aromatic
C9	C10	doub	1.36Å	1.36Å	Aromatic
C10	C11	sing	1.48Å	1.46Å
C11	N3	doub	1.33Å	1.34Å	Aromatic
C11	C12	sing	1.40Å	1.39Å	Aromatic
N3	C14	sing	1.32Å	1.35Å	Aromatic
C12	C13	doub	1.38Å	1.38Å	Aromatic
C14	N2	sing	1.38Å	1.34Å
C14	N1	doub	1.32Å	1.36Å	Aromatic
C13	N1	sing	1.33Å	1.34Å	Aromatic
C2	H1	sing	1.09Å	1.10Å
C2	H2	sing	1.09Å	1.10Å
C2	H3	sing	1.09Å	1.10Å
C6	H4	sing	1.08Å	1.08Å
O	H5	sing	0.97Å	0.95Å
C	H6	sing	1.09Å	1.10Å
C	H7	sing	1.09Å	1.10Å
C	H8	sing	1.09Å	1.10Å
C16	H9	sing	1.08Å	1.08Å
C7	H10	sing	1.08Å	1.08Å
C9	H11	sing	1.08Å	1.08Å
N	H12	sing	0.97Å	1.00Å
N2	H13	sing	0.97Å	1.00Å
N2	H14	sing	0.97Å	1.00Å
C13	H15	sing	1.08Å	1.08Å
C12	H16	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O	C1	C	108.4°	109.5°
O	C1	C3	108.5°	109.4°
O	C1	C2	108.2°	109.5°
C1	O	H5	109.5°	114.0°
C7	C6	C5	120.7°	120.7°
C6	C7	C8	118.7°	120.2°
C7	C6	H4	119.7°	119.7°
C6	C7	H10	120.7°	119.9°
C6	C5	C4	119.8°	120.0°
C6	C5	C16	120.5°	120.0°
C5	C6	H4	119.6°	119.7°
C7	C8	N	130.2°	133.0°
C7	C8	C15	121.8°	119.6°
C8	C7	H10	120.6°	119.9°
C	C1	C3	109.9°	109.5°
C	C1	C2	111.6°	109.5°
C1	C	H6	109.5°	109.4°
C1	C	H7	109.5°	109.5°
C1	C	H8	109.5°	109.5°
C3	C1	C2	110.0°	109.4°
C1	C3	C4	175.8°	180.0°
C1	C2	H1	109.5°	109.5°
C1	C2	H2	109.5°	109.4°
C1	C2	H3	109.4°	109.5°
C3	C4	C5	177.4°	180.0°
C4	C5	C16	119.7°	120.0°
C5	C16	C15	119.3°	119.5°
C5	C16	H9	120.4°	120.3°
N	C8	C15	107.8°	107.3°
C8	N	C9	109.3°	110.3°
C8	N	H12	125.3°	124.9°
C8	C15	C16	119.0°	120.0°
C8	C15	C10	106.5°	106.0°
N	C9	C10	110.5°	109.8°
N	C9	H11	124.7°	125.1°
C9	N	H12	125.4°	124.9°
C16	C15	C10	134.2°	134.0°
C15	C16	H9	120.3°	120.3°
C15	C10	C9	105.9°	106.6°
C15	C10	C11	127.2°	126.7°
C9	C10	C11	126.9°	126.7°
C10	C9	H11	124.8°	125.1°
C10	C11	N3	116.1°	120.6°
C10	C11	C12	121.4°	120.5°
N3	C11	C12	122.5°	118.9°
C11	N3	C14	116.2°	120.6°
C11	C12	C13	116.6°	118.4°
C11	C12	H16	121.7°	120.8°
N3	C14	N2	117.2°	119.1°
N3	C14	N1	125.5°	121.7°
C12	C13	N1	123.4°	119.3°
C12	C13	H15	118.3°	120.4°
C13	C12	H16	121.7°	120.8°
N2	C14	N1	117.3°	119.2°
C14	N2	H13	109.5°	120.1°
C14	N2	H14	109.5°	120.0°
C14	N1	C13	115.8°	121.0°
N1	C13	H15	118.3°	120.3°
H1	C2	H2	109.5°	109.5°
H1	C2	H3	109.5°	109.4°
H2	C2	H3	109.5°	109.5°
H6	C	H7	109.5°	109.4°
H6	C	H8	109.5°	109.5°
H7	C	H8	109.4°	109.5°
H13	N2	H14	109.5°	119.9°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O	C1	C	C3	118.5°	120.0°
O	C1	C	C2	119.2°	120.0°
O	C1	C3	C2	118.2°	120.0°
O	C1	C3	C4	16.5°	110.0°
O	C1	C2	H1	180.0°	59.9°
O	C1	C2	H2	60.0°	180.0°
O	C1	C2	H3	60.0°	60.0°
O	C1	C	H6	180.0°	60.0°
O	C1	C	H7	60.0°	180.0°
O	C1	C	H8	60.0°	60.0°
C7	C6	C5	H4	180.0°	180.0°
C6	C7	C8	H10	180.0°	179.9°
C7	C6	C5	C4	180.0°	180.0°
C7	C6	C5	C16	0.1°	0.2°
C6	C7	C8	N	173.6°	179.9°
C6	C7	C8	C15	1.0°	0.3°
C5	C6	C7	C8	0.6°	0.0°
C6	C5	C4	C3	178.4°	124.1°
C6	C5	C4	C16	179.9°	179.7°
C6	C5	C16	C15	0.5°	0.3°
C6	C5	C16	H9	179.5°	179.7°
C5	C6	C7	H10	179.4°	180.0°
C7	C8	N	C15	175.1°	179.7°
C7	C8	N	C9	174.6°	179.6°
C7	C8	C15	C16	0.6°	0.2°
C7	C8	C15	C10	176.0°	179.7°
C8	C7	C6	H4	179.4°	180.0°
C7	C8	N	H12	5.4°	0.4°
C	C1	C3	C2	123.3°	120.0°
C	C1	C3	C4	101.9°	10.0°
C	C1	C2	H1	60.7°	180.0°
C	C1	C2	H2	179.3°	59.9°
C	C1	C2	H3	59.3°	60.0°
C	C1	O	H5	180.0°	180.0°
C1	C	H6	H7	120.0°	120.0°
C1	C	H6	H8	120.0°	120.0°
C1	C	H7	H8	120.0°	120.1°
C1	C3	C4	C5	155.4°	126.2°
C3	C1	C2	H1	61.6°	60.0°
C3	C1	C2	H2	58.4°	60.1°
C3	C1	C2	H3	178.4°	180.0°
C3	C1	O	H5	60.6°	60.0°
C3	C1	C	H6	61.5°	180.0°
C3	C1	C	H7	178.5°	60.1°
C3	C1	C	H8	58.5°	60.0°
C2	C1	C3	C4	134.8°	130.0°
C1	C2	H1	H2	120.0°	120.0°
C1	C2	H1	H3	120.0°	120.0°
C1	C2	H2	H3	120.0°	120.0°
C2	C1	O	H5	58.7°	59.9°
C2	C1	C	H6	60.9°	60.0°
C2	C1	C	H7	59.2°	59.9°
C2	C1	C	H8	179.1°	180.0°
C3	C4	C5	C16	1.5°	56.2°
C4	C5	C16	C15	179.6°	180.0°
C4	C5	C6	H4	0.0°	0.0°
C4	C5	C16	H9	0.4°	0.0°
C5	C16	C15	C8	0.1°	0.0°
C5	C16	C15	H9	180.0°	180.0°
C5	C16	C15	C10	173.7°	180.0°
C16	C5	C6	H4	179.9°	179.7°
C8	N	C9	H12	180.0°	180.0°
N	C8	C15	C16	175.0°	180.0°
N	C8	C15	C10	0.4°	0.0°
C8	N	C9	C10	1.4°	0.1°
N	C8	C7	H10	6.5°	0.1°
C8	N	C9	H11	178.6°	180.0°
C15	C8	N	C9	0.6°	0.1°
C8	C15	C16	C10	173.8°	179.9°
C8	C15	C10	C9	1.2°	0.0°
C8	C15	C10	C11	177.7°	179.9°
C8	C15	C16	H9	179.9°	180.0°
C15	C8	C7	H10	179.0°	179.8°
C15	C8	N	H12	179.5°	179.9°
N	C9	C10	C15	1.6°	0.0°
N	C9	C10	H11	180.0°	179.9°
N	C9	C10	C11	177.4°	180.0°
C16	C15	C10	C9	173.2°	179.9°
C16	C15	C10	C11	7.9°	0.0°
C15	C10	C9	C11	179.0°	179.9°
C15	C10	C11	N3	2.9°	0.0°
C15	C10	C11	C12	179.6°	180.0°
C10	C15	C16	H9	6.2°	0.0°
C15	C10	C9	H11	178.4°	180.0°
C9	C10	C11	N3	178.3°	180.0°
C9	C10	C11	C12	1.6°	0.1°
C10	C9	N	H12	178.6°	179.9°
C10	C11	N3	C12	176.7°	179.9°
C10	C11	N3	C14	174.7°	180.0°
C10	C11	C12	C13	174.0°	180.0°
C11	C10	C9	H11	2.6°	0.1°
C10	C11	C12	H16	6.0°	0.1°
N3	C11	C12	C13	2.5°	0.1°
C11	N3	C14	N2	179.7°	179.9°
C11	N3	C14	N1	0.0°	0.1°
N3	C11	C12	H16	177.5°	180.0°
C12	C11	N3	C14	2.0°	0.1°
C11	C12	C13	H16	180.0°	179.9°
C11	C12	C13	N1	0.9°	0.0°
C11	C12	C13	H15	179.1°	180.0°
N3	C14	N2	N1	179.7°	180.0°
N3	C14	N1	C13	1.4°	0.0°
N3	C14	N2	H13	0.0°	0.1°
N3	C14	N2	H14	120.0°	180.0°
C12	C13	N1	C14	0.9°	0.0°
C12	C13	N1	H15	180.0°	180.0°
N2	C14	N1	C13	178.3°	180.0°
C14	N2	H13	H14	120.0°	179.9°
N1	C14	N2	H13	179.7°	180.0°
N1	C14	N2	H14	60.3°	0.0°
C14	N1	C13	H15	179.1°	180.0°
N1	C13	C12	H16	179.1°	180.0°
H1	C2	H2	H3	120.0°	120.0°
H4	C6	C7	H10	0.6°	0.1°
H6	C	H7	H8	120.0°	120.0°
H11	C9	N	H12	1.4°	0.0°
H15	C13	C12	H16	0.9°	0.1°

Release date:	2023-04-19
Definition date:	2022-04-07
Last modified:	2023-04-14
Release status:	REL
Processing site:	PDBE
Derived from:	7ZHO