JU9

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O4	P1	doub	1.48Å	1.49Å
C7	P1	sing	1.81Å	1.74Å
C7	C6	doub	1.33Å	1.32Å
C4	C3	doub	1.38Å	1.38Å	Aromatic
C4	C5	sing	1.40Å	1.40Å	Aromatic
C3	C2	sing	1.39Å	1.39Å	Aromatic
P1	O2	sing	1.61Å	1.50Å
P1	O3	sing	1.61Å	1.50Å
C6	C5	sing	1.48Å	1.46Å
C5	C8	doub	1.40Å	1.40Å	Aromatic
C2	O1	sing	1.36Å	1.36Å
C2	C15	doub	1.38Å	1.38Å	Aromatic
O1	C1	sing	1.43Å	1.42Å
C8	C15	sing	1.39Å	1.39Å	Aromatic
C8	S1	sing	1.76Å	1.78Å
S1	C9	sing	1.76Å	1.74Å
C9	C14	sing	1.42Å	1.37Å	Aromatic
C9	C10	doub	1.35Å	1.37Å	Aromatic
N3	C14	sing	1.35Å	1.36Å
N3	C13	doub	1.30Å	1.30Å
C14	C11	doub	1.40Å	1.40Å	Aromatic
C13	N2	sing	1.36Å	1.34Å
C10	N1	sing	1.37Å	1.36Å	Aromatic
C11	N1	sing	1.38Å	1.37Å	Aromatic
C11	C12	sing	1.41Å	1.42Å
N2	C12	sing	1.35Å	1.39Å
C12	O5	doub	1.22Å	1.24Å
N1	H1	sing	0.97Å	1.00Å
C4	H2	sing	1.08Å	1.08Å
C6	H3	sing	1.08Å	1.08Å
C7	H4	sing	1.08Å	1.08Å
C10	H5	sing	1.08Å	1.08Å
C13	H6	sing	1.08Å	1.08Å
C15	H7	sing	1.08Å	1.08Å
C1	H8	sing	1.09Å	1.10Å
C1	H9	sing	1.09Å	1.10Å
C1	H10	sing	1.09Å	1.10Å
C3	H11	sing	1.08Å	1.08Å
O2	H12	sing	0.97Å	0.95Å
O3	H13	sing	0.97Å	0.95Å
N2	H14	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O4	P1	C7	111.6°	109.5°
O4	P1	O2	108.0°	109.4°
O4	P1	O3	108.3°	109.5°
P1	C7	C6	117.7°	120.0°
C7	P1	O2	110.0°	109.5°
C7	P1	O3	109.3°	109.5°
P1	C7	H4	121.1°	120.0°
C7	C6	C5	128.2°	120.0°
C7	C6	H3	115.9°	120.0°
C6	C7	H4	121.2°	120.0°
C3	C4	C5	120.4°	120.0°
C4	C3	C2	119.8°	120.3°
C3	C4	H2	119.8°	120.0°
C4	C3	H11	120.1°	119.8°
C4	C5	C6	120.9°	120.2°
C4	C5	C8	119.6°	119.7°
C5	C4	H2	119.8°	120.0°
C3	C2	O1	120.6°	119.8°
C3	C2	C15	120.3°	120.3°
C2	C3	H11	120.1°	119.9°
O2	P1	O3	109.6°	109.5°
P1	O2	H12	109.5°	114.0°
P1	O3	H13	109.5°	114.0°
C6	C5	C8	119.5°	120.1°
C5	C6	H3	115.9°	120.0°
C5	C8	C15	119.3°	119.7°
C5	C8	S1	121.0°	120.1°
O1	C2	C15	119.0°	119.9°
C2	O1	C1	116.0°	117.0°
C2	C15	C8	120.6°	120.0°
C2	C15	H7	119.7°	120.0°
O1	C1	H8	109.5°	109.5°
O1	C1	H9	109.5°	109.5°
O1	C1	H10	109.5°	109.5°
C15	C8	S1	119.8°	120.1°
C8	C15	H7	119.7°	120.0°
C8	S1	C9	102.4°	103.0°
S1	C9	C14	125.1°	126.1°
S1	C9	C10	126.7°	126.2°
C14	C9	C10	108.2°	107.7°
C9	C14	N3	129.4°	133.9°
C9	C14	C11	107.5°	106.7°
C9	C10	N1	108.2°	109.3°
C9	C10	H5	125.9°	125.3°
C14	N3	C13	116.2°	121.0°
N3	C14	C11	123.1°	119.4°
N3	C13	N2	123.6°	122.1°
N3	C13	H6	118.2°	119.0°
C14	C11	N1	107.0°	107.5°
C14	C11	C12	120.2°	118.5°
C13	N2	C12	125.0°	120.5°
N2	C13	H6	118.2°	118.9°
C13	N2	H14	117.5°	119.7°
C10	N1	C11	109.1°	108.8°
C10	N1	H1	125.5°	125.6°
N1	C10	H5	125.9°	125.3°
N1	C11	C12	132.8°	134.1°
C11	N1	H1	125.4°	125.6°
C11	C12	N2	111.9°	118.5°
C11	C12	O5	127.0°	120.8°
N2	C12	O5	121.1°	120.8°
C12	N2	H14	117.5°	119.7°
H8	C1	H9	109.5°	109.5°
H8	C1	H10	109.4°	109.4°
H9	C1	H10	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O4	P1	C7	O2	119.9°	120.0°
O4	P1	C7	O3	119.8°	120.0°
O4	P1	C7	C6	168.7°	120.0°
O4	P1	O2	O3	117.8°	120.0°
O4	P1	C7	H4	11.3°	60.0°
O4	P1	O2	H12	0.0°	180.0°
O4	P1	O3	H13	0.0°	59.9°
P1	C7	C6	H4	180.0°	180.0°
C7	P1	O2	O3	120.1°	120.0°
P1	C7	C6	C5	168.7°	180.0°
P1	C7	C6	H3	11.3°	0.0°
C7	P1	O2	H12	122.0°	60.0°
C7	P1	O3	H13	121.8°	180.0°
C7	C6	C5	C4	1.2°	0.1°
C6	C7	P1	O2	48.8°	0.0°
C6	C7	P1	O3	71.5°	120.0°
C7	C6	C5	H3	180.0°	179.9°
C7	C6	C5	C8	178.7°	180.0°
C3	C4	C5	H2	180.0°	179.8°
C4	C3	C2	H11	180.0°	180.0°
C3	C4	C5	C6	179.9°	180.0°
C3	C4	C5	C8	0.1°	0.0°
C4	C3	C2	O1	179.0°	180.0°
C4	C3	C2	C15	1.6°	0.0°
C5	C4	C3	C2	0.9°	0.0°
C4	C5	C6	C8	179.9°	179.9°
C4	C5	C8	C15	0.2°	0.0°
C4	C5	C8	S1	179.9°	180.0°
C4	C5	C6	H3	178.8°	180.0°
C5	C4	C3	H11	179.1°	180.0°
C3	C2	O1	C15	177.5°	180.0°
C3	C2	O1	C1	121.7°	0.0°
C3	C2	C15	C8	1.5°	0.0°
C2	C3	C4	H2	179.1°	179.7°
C3	C2	C15	H7	178.5°	179.9°
O2	P1	C7	H4	131.2°	180.0°
O2	P1	O3	H13	117.6°	60.0°
O3	P1	C7	H4	108.5°	60.0°
O3	P1	O2	H12	117.8°	60.0°
C6	C5	C8	C15	179.9°	180.0°
C6	C5	C8	S1	0.2°	0.1°
C6	C5	C4	H2	0.1°	0.2°
C5	C6	C7	H4	11.2°	0.1°
C5	C8	C15	C2	0.5°	0.0°
C5	C8	C15	S1	179.7°	180.0°
C5	C8	S1	C9	163.7°	76.3°
C8	C5	C4	H2	180.0°	179.7°
C8	C5	C6	H3	1.3°	0.0°
C5	C8	C15	H7	179.4°	180.0°
O1	C2	C15	C8	178.9°	180.0°
O1	C2	C15	H7	1.1°	0.0°
C2	O1	C1	H8	180.0°	60.0°
C2	O1	C1	H9	60.0°	60.0°
C2	O1	C1	H10	60.0°	179.9°
O1	C2	C3	H11	1.0°	0.0°
C15	C2	O1	C1	55.7°	180.0°
C2	C15	C8	H7	180.0°	179.9°
C2	C15	C8	S1	179.2°	180.0°
C15	C2	C3	H11	178.4°	180.0°
O1	C1	H8	H9	120.0°	120.1°
O1	C1	H8	H10	120.0°	120.0°
O1	C1	H9	H10	120.0°	120.0°
C15	C8	S1	C9	16.0°	103.7°
C8	S1	C9	C14	96.9°	174.5°
C8	S1	C9	C10	81.8°	5.4°
S1	C8	C15	H7	0.8°	0.0°
S1	C9	C14	C10	178.9°	180.0°
S1	C9	C14	N3	1.1°	0.0°
S1	C9	C14	C11	179.5°	179.7°
S1	C9	C10	N1	179.6°	179.9°
S1	C9	C10	H5	0.4°	0.0°
C9	C14	N3	C11	179.3°	179.7°
C9	C14	N3	C13	179.3°	179.3°
C14	C9	C10	N1	0.7°	0.0°
C9	C14	C11	N1	0.2°	0.4°
C9	C14	C11	C12	179.6°	179.7°
C14	C9	C10	H5	179.3°	180.0°
C10	C9	C14	N3	179.9°	180.0°
C10	C9	C14	C11	0.6°	0.3°
C9	C10	N1	H5	180.0°	179.9°
C9	C10	N1	C11	0.6°	0.2°
C9	C10	N1	H1	179.4°	180.0°
C14	N3	C13	N2	0.4°	0.6°
N3	C14	C11	N1	179.6°	179.8°
N3	C14	C11	C12	0.1°	0.0°
C14	N3	C13	H6	179.6°	179.9°
C13	N3	C14	C11	0.0°	0.5°
N3	C13	N2	H6	180.0°	179.3°
N3	C13	N2	C12	0.6°	0.4°
N3	C13	N2	H14	179.4°	179.5°
C14	C11	N1	C10	0.3°	0.4°
C14	C11	N1	C12	179.7°	179.9°
C14	C11	C12	N2	0.0°	0.2°
C14	C11	C12	O5	179.8°	179.8°
C14	C11	N1	H1	179.8°	179.8°
C13	N2	C12	C11	0.4°	0.0°
C13	N2	C12	H14	180.0°	180.0°
C13	N2	C12	O5	179.8°	180.0°
C10	N1	C11	H1	180.0°	179.8°
C10	N1	C11	C12	180.0°	179.8°
N1	C11	C12	N2	179.7°	180.0°
N1	C11	C12	O5	0.5°	0.0°
C11	N1	C10	H5	179.4°	179.7°
C11	C12	N2	O5	179.8°	180.0°
C12	C11	N1	H1	0.0°	0.0°
C11	C12	N2	H14	179.6°	180.0°
C12	N2	C13	H6	179.4°	179.7°
O5	C12	N2	H14	0.2°	0.0°
H1	N1	C10	H5	0.6°	0.1°
H2	C4	C3	H11	0.9°	0.2°
H3	C6	C7	H4	168.8°	180.0°
H6	C13	N2	H14	0.6°	0.2°
H8	C1	H9	H10	120.0°	119.9°

Release date:	2023-05-17
Definition date:	2022-05-09
Last modified:	2023-05-12
Release status:	REL
Processing site:	PDBE
Derived from:	7ZSM