HR3

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C6	C7	sing	1.51Å	1.49Å
C6	N2	sing	1.46Å	1.48Å
C12	C7	doub	1.38Å	1.37Å	Aromatic
C12	C11	sing	1.38Å	1.34Å	Aromatic
C7	C8	sing	1.38Å	1.33Å	Aromatic
C11	C10	doub	1.39Å	1.34Å	Aromatic
C2	N1	doub	1.31Å	1.21Å	Aromatic
C2	C1	sing	1.40Å	1.33Å	Aromatic
C8	C9	doub	1.38Å	1.32Å	Aromatic
C10	C9	sing	1.39Å	1.31Å	Aromatic
C10	O1	sing	1.36Å	1.34Å
N1	C3	sing	1.33Å	1.21Å	Aromatic
N2	C1	sing	1.38Å	1.28Å
O3	C14	doub	1.21Å	1.37Å
O1	C13	sing	1.43Å	1.32Å
C1	C5	doub	1.41Å	1.42Å	Aromatic
C3	C14	sing	1.48Å	1.39Å
C3	C4	doub	1.39Å	1.37Å	Aromatic
C14	O2	sing	1.35Å	1.23Å
C5	C4	sing	1.40Å	1.38Å	Aromatic
C5	C15	sing	1.48Å	1.37Å
O4	C15	doub	1.21Å	1.22Å
C15	O5	sing	1.35Å	1.36Å
C13	H11	sing	1.09Å	1.10Å
C13	H12	sing	1.09Å	1.10Å
C13	H10	sing	1.09Å	1.10Å
C2	H01	sing	1.08Å	1.08Å
C4	H02	sing	1.08Å	1.08Å
C6	H04	sing	1.09Å	1.10Å
C6	H05	sing	1.09Å	1.10Å
C8	H06	sing	1.08Å	1.08Å
C9	H07	sing	1.08Å	1.08Å
C11	H08	sing	1.08Å	1.08Å
C12	H09	sing	1.08Å	1.08Å
N2	H03	sing	0.97Å	1.00Å
O2	H1	sing	0.97Å	0.95Å
O5	H2	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C7	C6	N2	116.4°	109.4°
C6	C7	C12	118.8°	120.0°
C6	C7	C8	120.2°	119.9°
C7	C6	H04	107.7°	109.5°
C7	C6	H05	107.7°	109.5°
C6	N2	C1	123.2°	120.0°
N2	C6	H04	107.7°	109.4°
N2	C6	H05	107.7°	109.4°
C6	N2	H03	105.9°	120.0°
C7	C12	C11	117.6°	120.0°
C12	C7	C8	121.0°	120.1°
C7	C12	H09	121.2°	120.0°
C12	C11	C10	122.2°	120.0°
C12	C11	H08	118.9°	120.0°
C11	C12	H09	121.2°	120.0°
C7	C8	C9	117.5°	120.0°
C7	C8	H06	121.3°	120.0°
C11	C10	C9	116.7°	119.8°
C11	C10	O1	131.9°	120.1°
C10	C11	H08	118.9°	120.0°
N1	C2	C1	128.3°	120.9°
C2	N1	C3	124.7°	122.0°
N1	C2	H01	115.8°	119.5°
C2	C1	N2	121.4°	120.5°
C2	C1	C5	110.1°	118.9°
C1	C2	H01	115.8°	119.6°
C8	C9	C10	125.1°	120.0°
C9	C8	H06	121.3°	120.0°
C8	C9	H07	117.4°	120.0°
C9	C10	O1	111.4°	120.0°
C10	C9	H07	117.4°	120.0°
C10	O1	C13	120.1°	117.0°
N1	C3	C14	116.7°	119.5°
N1	C3	C4	119.3°	121.0°
N2	C1	C5	128.5°	120.6°
C1	N2	H03	105.9°	119.9°
O3	C14	C3	119.4°	120.0°
O3	C14	O2	115.6°	120.0°
O1	C13	H11	109.5°	109.5°
O1	C13	H12	109.5°	109.4°
O1	C13	H10	109.4°	109.5°
C1	C5	C4	120.7°	118.2°
C1	C5	C15	123.7°	120.9°
C14	C3	C4	123.9°	119.5°
C3	C14	O2	124.8°	120.0°
C3	C4	C5	116.8°	119.0°
C3	C4	H02	121.6°	120.5°
C14	O2	H1	109.5°	117.0°
C4	C5	C15	115.7°	120.9°
C5	C4	H02	121.6°	120.5°
C5	C15	O4	123.0°	120.0°
C5	C15	O5	119.8°	120.0°
O4	C15	O5	117.2°	120.0°
C15	O5	H2	109.5°	117.0°
H11	C13	H12	109.5°	109.5°
H11	C13	H10	109.5°	109.5°
H12	C13	H10	109.5°	109.5°
H04	C6	H05	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C7	C6	N2	H04	121.0°	120.0°
C7	C6	N2	H05	121.0°	120.0°
C6	C7	C12	C8	178.7°	179.4°
C6	C7	C12	C11	179.5°	179.7°
C6	C7	C8	C9	179.1°	180.0°
C7	C6	N2	C1	149.9°	180.0°
C7	C6	H04	H05	116.8°	120.1°
C6	C7	C8	H06	0.9°	0.1°
C6	C7	C12	H09	0.4°	0.6°
C7	C6	N2	H03	28.0°	0.0°
N2	C6	C7	C12	157.7°	90.6°
N2	C6	C7	C8	23.6°	90.0°
C6	N2	C1	C2	44.2°	5.7°
C6	N2	C1	H03	121.9°	180.0°
C6	N2	C1	C5	133.6°	174.5°
N2	C6	H04	H05	116.9°	120.0°
C7	C12	C11	H09	180.0°	179.7°
C7	C12	C11	C10	0.8°	0.0°
C12	C7	C8	C9	0.5°	0.6°
C12	C7	C6	H04	81.3°	29.3°
C12	C7	C6	H05	36.7°	149.4°
C12	C7	C8	H06	179.5°	179.5°
C7	C12	C11	H08	179.2°	180.0°
C11	C12	C7	C8	0.9°	0.3°
C12	C11	C10	H08	180.0°	180.0°
C12	C11	C10	C9	0.3°	0.0°
C12	C11	C10	O1	178.3°	179.8°
C7	C8	C9	H06	180.0°	179.9°
C7	C8	C9	C10	0.1°	0.6°
C8	C7	C6	H04	97.4°	150.0°
C8	C7	C6	H05	144.6°	30.0°
C7	C8	C9	H07	179.9°	179.5°
C8	C7	C12	H09	179.1°	180.0°
C11	C10	C9	C8	0.2°	0.3°
C11	C10	C9	O1	178.4°	179.7°
C11	C10	O1	C13	1.8°	0.3°
C11	C10	C9	H07	179.9°	179.8°
C10	C11	C12	H09	179.2°	179.8°
N1	C2	C1	H01	180.0°	179.9°
N1	C2	C1	N2	178.9°	179.7°
N1	C2	C1	C5	0.7°	0.1°
C2	N1	C3	C14	178.5°	180.0°
C2	N1	C3	C4	1.6°	0.0°
C1	C2	N1	C3	0.6°	0.1°
C2	C1	N2	C5	177.8°	179.8°
C2	C1	C5	C4	1.0°	0.0°
C2	C1	C5	C15	179.6°	180.0°
C2	C1	N2	H03	166.1°	174.3°
C8	C9	C10	H07	180.0°	180.0°
C8	C9	C10	O1	178.3°	180.0°
C9	C10	O1	C13	176.3°	180.0°
C10	C9	C8	H06	179.9°	179.5°
C9	C10	C11	H08	179.7°	180.0°
C10	O1	C13	H11	180.0°	60.0°
C10	O1	C13	H12	60.0°	60.0°
C10	O1	C13	H10	60.0°	180.0°
O1	C10	C9	H07	1.7°	0.0°
O1	C10	C11	H08	1.7°	0.2°
N1	C3	C14	O3	8.0°	180.0°
N1	C3	C14	C4	176.7°	180.0°
N1	C3	C14	O2	167.2°	0.0°
N1	C3	C4	C5	1.1°	0.0°
C3	N1	C2	H01	179.4°	180.0°
N1	C3	C4	H02	178.9°	179.9°
N2	C1	C5	C4	179.1°	179.8°
N2	C1	C5	C15	2.3°	0.2°
N2	C1	C2	H01	1.1°	0.2°
C1	N2	C6	H04	89.1°	60.0°
C1	N2	C6	H05	28.9°	60.0°
O3	C14	C3	O2	175.2°	180.0°
O3	C14	C3	C4	175.3°	0.0°
O3	C14	O2	H1	0.0°	0.0°
O1	C13	H11	H12	120.0°	120.0°
O1	C13	H11	H10	120.0°	120.0°
O1	C13	H12	H10	120.0°	120.0°
C1	C5	C4	C3	0.2°	0.0°
C1	C5	C4	C15	178.7°	180.0°
C1	C5	C15	O4	5.0°	5.5°
C1	C5	C15	O5	173.6°	174.4°
C5	C1	C2	H01	179.3°	180.0°
C1	C5	C4	H02	179.8°	179.9°
C5	C1	N2	H03	11.8°	5.5°
C14	C3	C4	C5	177.7°	180.0°
C14	C3	C4	H02	2.3°	0.1°
C3	C14	O2	H1	175.3°	180.0°
C4	C3	C14	O2	9.6°	180.0°
C3	C4	C5	H02	180.0°	179.9°
C3	C4	C5	C15	179.0°	180.0°
C4	C5	C15	O4	176.3°	174.4°
C4	C5	C15	O5	5.1°	5.6°
C5	C15	O4	O5	178.7°	179.9°
C15	C5	C4	H02	1.0°	0.1°
C5	C15	O5	H2	178.7°	180.0°
O4	C15	O5	H2	0.0°	0.1°
H11	C13	H12	H10	120.0°	120.0°
H04	C6	N2	H03	149.0°	120.0°
H05	C6	N2	H03	93.0°	120.0°
H06	C8	C9	H07	0.0°	0.5°
H08	C11	C12	H09	0.8°	0.2°

Release date:	2022-02-02
Definition date:	2021-01-29
Last modified:	2022-01-28
Release status:	REL
Processing site:	PDBJ
Derived from:	7DYT