IU3

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C14	C13	doub	1.38Å	1.38Å	Aromatic
C14	C15	sing	1.38Å	1.39Å	Aromatic
C13	C12	sing	1.39Å	1.38Å	Aromatic
C15	C16	doub	1.39Å	1.39Å	Aromatic
C12	N11	sing	1.40Å	1.45Å
C12	C20	doub	1.40Å	1.39Å	Aromatic
N09	N11	sing	1.40Å	1.33Å	Aromatic
N09	N08	doub	1.29Å	1.32Å	Aromatic
C16	C20	sing	1.41Å	1.39Å	Aromatic
C16	C17	sing	1.48Å	1.54Å
N11	C10	sing	1.36Å	1.33Å	Aromatic
N08	C07	sing	1.34Å	1.35Å	Aromatic
C20	C21	sing	1.48Å	1.52Å
C10	C07	doub	1.36Å	1.44Å	Aromatic
C17	O18	doub	1.21Å	1.26Å
C17	O19	sing	1.35Å	1.26Å
C07	C06	sing	1.48Å	1.53Å
C24	C06	doub	1.39Å	1.39Å	Aromatic
C24	C02	sing	1.39Å	1.41Å	Aromatic
C21	O22	doub	1.22Å	1.26Å
C21	O23	sing	1.35Å	1.26Å
C06	C05	sing	1.39Å	1.39Å	Aromatic
N01	C02	sing	1.40Å	1.47Å
C02	C03	doub	1.39Å	1.39Å	Aromatic
C05	C04	doub	1.38Å	1.40Å	Aromatic
C03	C04	sing	1.38Å	1.40Å	Aromatic
N01	H1	sing	0.97Å	1.00Å
N01	H2	sing	0.97Å	1.00Å
C03	H3	sing	1.08Å	1.08Å
C04	H4	sing	1.08Å	1.08Å
C05	H5	sing	1.08Å	1.08Å
C10	H6	sing	1.08Å	1.08Å
C13	H7	sing	1.08Å	1.08Å
C14	H8	sing	1.08Å	1.08Å
C15	H9	sing	1.08Å	1.08Å
O19	H10	sing	0.97Å	0.95Å
O23	H11	sing	0.97Å	0.95Å
C24	H12	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C13	C14	C15	120.2°	120.5°
C14	C13	C12	119.2°	120.3°
C14	C13	H7	120.4°	119.9°
C13	C14	H8	119.9°	119.7°
C14	C15	C16	121.4°	120.2°
C15	C14	H8	119.9°	119.8°
C14	C15	H9	119.3°	119.9°
C13	C12	N11	119.9°	120.1°
C13	C12	C20	120.3°	119.8°
C12	C13	H7	120.4°	119.8°
C15	C16	C20	117.5°	119.7°
C15	C16	C17	119.8°	120.2°
C16	C15	H9	119.3°	119.9°
N11	C12	C20	119.8°	120.1°
C12	N11	N09	125.1°	126.8°
C12	N11	C10	126.8°	126.7°
C12	C20	C16	121.4°	119.5°
C12	C20	C21	116.8°	120.2°
N11	N09	N08	111.4°	108.3°
N09	N11	C10	108.1°	106.5°
N09	N08	C07	108.2°	109.9°
C20	C16	C17	122.7°	120.2°
C16	C20	C21	121.8°	120.3°
C16	C17	O18	121.2°	120.0°
C16	C17	O19	121.1°	120.0°
N11	C10	C07	106.6°	106.7°
N11	C10	H6	126.7°	126.7°
N08	C07	C10	105.7°	108.6°
N08	C07	C06	128.4°	125.7°
C20	C21	O22	122.1°	120.0°
C20	C21	O23	116.6°	120.0°
C10	C07	C06	125.8°	125.6°
C07	C10	H6	126.7°	126.6°
O18	C17	O19	117.7°	120.0°
C17	O19	H10	109.5°	117.0°
C07	C06	C24	119.4°	120.1°
C07	C06	C05	120.8°	120.1°
C06	C24	C02	121.7°	119.8°
C24	C06	C05	119.8°	119.8°
C06	C24	H12	119.1°	120.1°
C24	C02	N01	123.1°	120.0°
C24	C02	C03	118.0°	119.9°
C02	C24	H12	119.1°	120.1°
O22	C21	O23	121.3°	120.0°
C21	O23	H11	109.5°	117.0°
C06	C05	C04	119.3°	120.1°
C06	C05	H5	120.3°	120.0°
N01	C02	C03	118.9°	120.0°
C02	N01	H1	109.5°	120.0°
C02	N01	H2	109.4°	120.0°
C02	C03	C04	120.6°	120.2°
C02	C03	H3	119.7°	119.9°
C05	C04	C03	120.7°	120.2°
C05	C04	H4	119.7°	119.9°
C04	C05	H5	120.4°	120.0°
C04	C03	H3	119.7°	119.9°
C03	C04	H4	119.7°	119.9°
H1	N01	H2	109.5°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C13	C14	C15	H8	180.0°	179.9°
C14	C13	C12	H7	180.0°	180.0°
C13	C14	C15	C16	1.0°	0.0°
C14	C13	C12	N11	179.4°	180.0°
C14	C13	C12	C20	0.4°	0.3°
C13	C14	C15	H9	179.0°	179.9°
C15	C14	C13	C12	0.3°	0.0°
C14	C15	C16	H9	180.0°	180.0°
C14	C15	C16	C20	1.6°	0.2°
C14	C15	C16	C17	179.5°	180.0°
C15	C14	C13	H7	179.7°	180.0°
C13	C12	N11	C20	179.0°	179.7°
C13	C12	N11	N09	85.5°	179.7°
C13	C12	C20	C16	1.2°	0.5°
C13	C12	N11	C10	95.1°	0.6°
C13	C12	C20	C21	179.0°	179.7°
C12	C13	C14	H8	179.7°	179.9°
C15	C16	C20	C12	1.7°	0.5°
C15	C16	C20	C17	178.9°	179.8°
C15	C16	C20	C21	179.4°	179.7°
C15	C16	C17	O18	42.5°	180.0°
C15	C16	C17	O19	136.6°	0.0°
C16	C15	C14	H8	179.0°	179.9°
C12	N11	N09	C10	179.5°	179.8°
C12	N11	N09	N08	179.4°	180.0°
N11	C12	C20	C16	179.9°	179.8°
N11	C12	C20	C21	2.1°	0.0°
C12	N11	C10	C07	179.6°	179.8°
C12	N11	C10	H6	0.4°	0.0°
N11	C12	C13	H7	0.6°	0.0°
C20	C12	N11	N09	93.5°	0.1°
C12	C20	C16	C21	177.7°	179.8°
C12	C20	C16	C17	179.4°	179.7°
C20	C12	N11	C10	85.9°	179.7°
C12	C20	C21	O22	92.4°	90.0°
C12	C20	C21	O23	85.6°	90.0°
C20	C12	C13	H7	179.6°	179.7°
N11	N09	N08	C07	0.3°	0.1°
N09	N11	C10	C07	0.1°	0.4°
N09	N11	C10	H6	179.9°	179.8°
N08	N09	N11	C10	0.1°	0.2°
N09	N08	C07	C10	0.4°	0.3°
N09	N08	C07	C06	179.5°	180.0°
C20	C16	C17	O18	138.7°	0.2°
C20	C16	C17	O19	42.2°	179.8°
C16	C20	C21	O22	89.8°	89.8°
C16	C20	C21	O23	92.1°	90.2°
C20	C16	C15	H9	178.4°	179.8°
C17	C16	C20	C21	1.7°	0.1°
C16	C17	O18	O19	179.1°	180.0°
C17	C16	C15	H9	0.5°	0.0°
C16	C17	O19	H10	179.1°	180.0°
N11	C10	C07	N08	0.3°	0.4°
N11	C10	C07	H6	180.0°	179.9°
N11	C10	C07	C06	179.6°	179.9°
N08	C07	C10	C06	179.9°	179.7°
N08	C07	C06	C24	24.3°	5.3°
N08	C07	C06	C05	156.4°	175.0°
N08	C07	C10	H6	179.7°	179.7°
C20	C21	O22	O23	178.0°	179.9°
C20	C21	O23	H11	178.1°	179.9°
C10	C07	C06	C24	155.5°	175.0°
C10	C07	C06	C05	23.7°	4.7°
O18	C17	O19	H10	0.0°	0.1°
C07	C06	C24	C05	179.3°	179.7°
C07	C06	C24	C02	179.3°	179.7°
C07	C06	C05	C04	179.5°	180.0°
C07	C06	C05	H5	0.5°	0.0°
C06	C07	C10	H6	0.4°	0.0°
C07	C06	C24	H12	0.7°	0.3°
C06	C24	C02	H12	180.0°	179.4°
C06	C24	C02	N01	178.4°	179.7°
C06	C24	C02	C03	0.0°	0.6°
C24	C06	C05	C04	0.2°	0.3°
C24	C06	C05	H5	179.8°	179.8°
C02	C24	C06	C05	0.0°	0.6°
C24	C02	N01	C03	178.3°	179.7°
C24	C02	C03	C04	0.2°	0.3°
C24	C02	N01	H1	180.0°	179.7°
C24	C02	N01	H2	60.0°	0.5°
C24	C02	C03	H3	179.7°	179.7°
O22	C21	O23	H11	0.0°	0.0°
C06	C05	C04	H5	180.0°	180.0°
C06	C05	C04	C03	0.4°	0.0°
C06	C05	C04	H4	179.6°	180.0°
C05	C06	C24	H12	180.0°	180.0°
N01	C02	C03	C04	178.6°	180.0°
C02	N01	H1	H2	120.0°	179.7°
N01	C02	C03	H3	1.3°	0.0°
N01	C02	C24	H12	1.6°	0.3°
C02	C03	C04	C05	0.4°	0.0°
C02	C03	C04	H3	180.0°	180.0°
C03	C02	N01	H1	1.7°	0.0°
C03	C02	N01	H2	118.3°	179.7°
C02	C03	C04	H4	179.6°	180.0°
C03	C02	C24	H12	180.0°	180.0°
C05	C04	C03	H4	180.0°	180.0°
C05	C04	C03	H3	179.6°	180.0°
C03	C04	C05	H5	179.6°	180.0°
H3	C03	C04	H4	0.4°	0.0°
H4	C04	C05	H5	0.4°	0.0°
H7	C13	C14	H8	0.3°	0.1°
H8	C14	C15	H9	1.0°	0.0°

Release date:	2023-06-07
Definition date:	2022-07-14
Last modified:	2023-06-02
Release status:	REL
Processing site:	PDBJ
Derived from:	7YHC