JJ9

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O12	C11	doub	1.21Å	1.27Å
C20	C11	sing	1.51Å	1.51Å
C11	N10	sing	1.35Å	1.33Å
N10	C9	sing	1.46Å	1.44Å
C9	C8	sing	1.53Å	1.58Å
S16	C15	sing	1.71Å	1.79Å	Aromatic
S16	C17	sing	1.76Å	1.74Å	Aromatic
C4	C5	doub	1.38Å	1.38Å	Aromatic
C4	C3	sing	1.40Å	1.34Å	Aromatic
C5	C6	sing	1.40Å	1.37Å	Aromatic
O14	C13	doub	1.22Å	1.27Å
C15	C19	doub	1.37Å	1.56Å	Aromatic
C8	N7	sing	1.47Å	1.49Å
C13	N7	sing	1.35Å	1.20Å
C13	C3	sing	1.48Å	1.56Å
C3	C2	doub	1.40Å	1.38Å	Aromatic
C6	C17	sing	1.48Å	1.51Å
C6	C1	doub	1.40Å	1.37Å	Aromatic
C17	N18	doub	1.30Å	1.28Å	Aromatic
C2	C1	sing	1.38Å	1.43Å	Aromatic
C19	N18	sing	1.33Å	1.35Å	Aromatic
C19	C21	sing	1.47Å	1.48Å
C21	O22	doub	1.21Å	1.26Å
C15	H1	sing	1.08Å	1.08Å
C20	H2	sing	1.09Å	1.10Å
C20	H3	sing	1.09Å	1.10Å
C20	H4	sing	1.09Å	1.10Å
N7	H5	sing	0.97Å	1.00Å
C8	H6	sing	1.09Å	1.10Å
C8	H7	sing	1.09Å	1.10Å
C9	H8	sing	1.09Å	1.10Å
C9	H9	sing	1.09Å	1.10Å
N10	H10	sing	0.97Å	1.00Å
C2	H11	sing	1.08Å	1.08Å
C4	H12	sing	1.08Å	1.08Å
C5	H13	sing	1.08Å	1.08Å
C1	H14	sing	1.08Å	1.08Å
C21	H16	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O12	C11	C20	121.7°	120.0°
O12	C11	N10	121.1°	120.0°
C20	C11	N10	116.9°	120.0°
C11	C20	H2	109.5°	109.5°
C11	C20	H3	109.5°	109.5°
C11	C20	H4	109.5°	109.5°
C11	N10	C9	125.4°	120.0°
C11	N10	H10	117.3°	120.0°
N10	C9	C8	113.2°	109.5°
N10	C9	H8	108.5°	109.5°
N10	C9	H9	108.5°	109.4°
C9	N10	H10	117.3°	120.0°
C9	C8	N7	109.2°	109.4°
C9	C8	H6	109.6°	109.5°
C9	C8	H7	109.5°	109.4°
C8	C9	H8	108.5°	109.5°
C8	C9	H9	108.5°	109.5°
C15	S16	C17	90.4°	90.7°
S16	C15	C19	102.3°	109.0°
S16	C15	H1	128.9°	125.6°
S16	C17	C6	118.2°	125.2°
S16	C17	N18	119.3°	109.7°
C5	C4	C3	123.0°	120.0°
C4	C5	C6	117.9°	120.0°
C5	C4	H12	118.5°	120.0°
C4	C5	H13	121.0°	120.0°
C4	C3	C13	115.0°	120.0°
C4	C3	C2	120.2°	120.0°
C3	C4	H12	118.5°	120.0°
C5	C6	C17	117.5°	120.0°
C5	C6	C1	121.6°	120.0°
C6	C5	H13	121.1°	120.0°
O14	C13	N7	121.6°	120.0°
O14	C13	C3	120.9°	120.0°
C15	C19	N18	117.0°	114.7°
C15	C19	C21	107.5°	122.7°
C19	C15	H1	128.8°	125.5°
C8	N7	C13	121.2°	120.0°
C8	N7	H5	119.4°	120.0°
N7	C8	H6	109.5°	109.5°
N7	C8	H7	109.5°	109.4°
N7	C13	C3	117.5°	120.0°
C13	N7	H5	119.4°	120.0°
C13	C3	C2	124.5°	120.0°
C3	C2	C1	118.0°	120.0°
C3	C2	H11	121.0°	120.0°
C17	C6	C1	120.7°	120.0°
C6	C17	N18	121.5°	125.2°
C6	C1	C2	119.2°	120.0°
C6	C1	H14	120.4°	120.0°
C17	N18	C19	110.0°	116.0°
C1	C2	H11	121.0°	120.0°
C2	C1	H14	120.4°	120.0°
N18	C19	C21	113.4°	122.6°
C19	C21	O22	118.2°	120.0°
C19	C21	H16	120.9°	120.0°
O22	C21	H16	120.9°	120.0°
H2	C20	H3	109.5°	109.4°
H2	C20	H4	109.5°	109.5°
H3	C20	H4	109.5°	109.5°
H6	C8	H7	109.5°	109.5°
H8	C9	H9	109.4°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O12	C11	C20	N10	174.0°	180.0°
O12	C11	N10	C9	3.9°	0.0°
O12	C11	C20	H2	0.0°	120.0°
O12	C11	C20	H3	120.0°	0.1°
O12	C11	C20	H4	120.0°	120.0°
O12	C11	N10	H10	176.1°	179.9°
C20	C11	N10	C9	177.9°	180.0°
C11	C20	H2	H3	120.0°	119.9°
C11	C20	H2	H4	120.0°	120.1°
C11	C20	H3	H4	120.0°	120.1°
C20	C11	N10	H10	2.0°	0.0°
C11	N10	C9	H10	180.0°	180.0°
C11	N10	C9	C8	109.0°	180.0°
N10	C11	C20	H2	174.0°	60.0°
N10	C11	C20	H3	66.0°	180.0°
N10	C11	C20	H4	54.0°	60.0°
C11	N10	C9	H8	130.5°	60.0°
C11	N10	C9	H9	11.6°	60.0°
N10	C9	C8	H8	120.6°	120.0°
N10	C9	C8	H9	120.6°	119.9°
N10	C9	C8	N7	65.3°	180.0°
N10	C9	C8	H6	54.6°	60.0°
N10	C9	C8	H7	174.7°	60.1°
N10	C9	H8	H9	118.3°	119.9°
C9	C8	N7	H6	120.0°	120.0°
C9	C8	N7	H7	120.0°	119.9°
C9	C8	N7	C13	80.6°	180.0°
C9	C8	N7	H5	99.4°	0.0°
C9	C8	H6	H7	120.1°	120.0°
C8	C9	H8	H9	118.3°	120.0°
C8	C9	N10	H10	71.0°	0.0°
S16	C15	C19	H1	180.0°	179.8°
C15	S16	C17	C6	169.0°	179.8°
C15	S16	C17	N18	0.7°	0.3°
S16	C15	C19	N18	10.6°	0.2°
S16	C15	C19	C21	139.5°	179.7°
S16	C17	C6	C5	37.2°	0.5°
C17	S16	C15	C19	5.0°	0.0°
S16	C17	C6	N18	168.1°	179.5°
S16	C17	C6	C1	138.1°	179.7°
S16	C17	N18	C19	7.2°	0.5°
C17	S16	C15	H1	175.0°	179.7°
C5	C4	C3	H12	180.0°	180.0°
C4	C5	C6	H13	180.0°	180.0°
C5	C4	C3	C13	178.0°	180.0°
C5	C4	C3	C2	4.3°	0.3°
C4	C5	C6	C17	175.3°	180.0°
C4	C5	C6	C1	0.0°	0.2°
C3	C4	C5	C6	2.3°	0.0°
C4	C3	C13	O14	37.0°	180.0°
C4	C3	C13	N7	141.9°	0.3°
C4	C3	C13	C2	173.4°	179.7°
C4	C3	C2	C1	3.7°	0.3°
C4	C3	C2	H11	176.3°	179.7°
C3	C4	C5	H13	177.7°	180.0°
C5	C6	C17	C1	175.3°	179.7°
C5	C6	C17	N18	154.8°	180.0°
C5	C6	C1	C2	0.4°	0.2°
C6	C5	C4	H12	177.6°	180.0°
C5	C6	C1	H14	179.7°	179.8°
O14	C13	N7	C8	0.6°	0.3°
O14	C13	N7	C3	178.9°	179.7°
O14	C13	C3	C2	149.6°	0.3°
O14	C13	N7	H5	179.4°	179.7°
C15	C19	N18	C17	11.6°	0.5°
C15	C19	N18	C21	126.1°	180.0°
C15	C19	C21	O22	98.6°	180.0°
C15	C19	C21	H16	81.5°	0.0°
C8	N7	C13	H5	180.0°	180.0°
C8	N7	C13	C3	178.3°	180.0°
N7	C8	H6	H7	120.1°	120.0°
N7	C8	C9	H8	174.1°	60.0°
N7	C8	C9	H9	55.2°	60.1°
N7	C13	C3	C2	31.5°	180.0°
C13	N7	C8	H6	159.4°	60.0°
C13	N7	C8	H7	39.3°	60.0°
C13	C3	C2	C1	176.8°	180.0°
C3	C13	N7	H5	1.8°	0.0°
C13	C3	C2	H11	3.2°	0.1°
C13	C3	C4	H12	2.0°	0.0°
C3	C2	C1	C6	1.4°	0.0°
C3	C2	C1	H11	180.0°	179.9°
C2	C3	C4	H12	175.7°	179.7°
C3	C2	C1	H14	178.5°	179.9°
C17	C6	C1	C2	175.5°	180.0°
C6	C17	N18	C19	175.1°	180.0°
C17	C6	C5	H13	4.7°	0.0°
C17	C6	C1	H14	4.6°	0.1°
C1	C6	C17	N18	29.9°	0.3°
C6	C1	C2	H14	180.0°	180.0°
C6	C1	C2	H11	178.5°	180.0°
C1	C6	C5	H13	180.0°	179.7°
C17	N18	C19	C21	137.7°	179.5°
N18	C19	C21	O22	32.4°	0.0°
N18	C19	C15	H1	169.4°	180.0°
N18	C19	C21	H16	147.6°	180.0°
C19	C21	O22	H16	180.0°	180.0°
C21	C19	C15	H1	40.5°	0.0°
H2	C20	H3	H4	120.0°	120.0°
H5	N7	C8	H6	20.6°	120.0°
H5	N7	C8	H7	140.6°	119.9°
H6	C8	C9	H8	66.0°	180.0°
H6	C8	C9	H9	175.2°	60.0°
H7	C8	C9	H8	54.1°	60.0°
H7	C8	C9	H9	64.7°	180.0°
H8	C9	N10	H10	49.6°	120.1°
H9	C9	N10	H10	168.4°	120.0°
H11	C2	C1	H14	1.5°	0.0°
H12	C4	C5	H13	2.4°	0.0°

Release date:	2023-11-15
Definition date:	2022-08-18
Last modified:	2024-09-27
Release status:	REL
Processing site:	PDBJ
Derived from:	7YAA