JSI

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	P1	doub	1.48Å	1.48Å
BR1	C10	sing	1.89Å	1.90Å
C14	P1	sing	1.81Å	1.72Å
C14	C13	doub	1.33Å	1.32Å
P1	O2	sing	1.61Å	1.49Å
P1	O3	sing	1.61Å	1.49Å
C9	C10	doub	1.38Å	1.37Å	Aromatic
C9	C8	sing	1.39Å	1.40Å	Aromatic
C10	C11	sing	1.39Å	1.38Å	Aromatic
C13	C8	sing	1.48Å	1.47Å
C8	C7	doub	1.40Å	1.40Å	Aromatic
C11	C12	doub	1.38Å	1.38Å	Aromatic
C7	C12	sing	1.39Å	1.39Å	Aromatic
C7	S1	sing	1.76Å	1.78Å
S1	C5	sing	1.76Å	1.75Å
C5	C3	sing	1.42Å	1.38Å	Aromatic
C5	C6	doub	1.35Å	1.38Å	Aromatic
N2	C3	sing	1.35Å	1.36Å
N2	C2	doub	1.30Å	1.29Å
C3	C4	doub	1.40Å	1.40Å	Aromatic
C6	N3	sing	1.37Å	1.36Å	Aromatic
C2	N1	sing	1.36Å	1.34Å
C4	N3	sing	1.38Å	1.37Å	Aromatic
C4	C1	sing	1.41Å	1.42Å
N1	C1	sing	1.35Å	1.39Å
C1	O4	doub	1.22Å	1.24Å
N1	H1	sing	0.97Å	1.00Å
N3	H2	sing	0.97Å	1.00Å
C6	H3	sing	1.08Å	1.08Å
C13	H4	sing	1.08Å	1.08Å
C2	H5	sing	1.08Å	1.08Å
C9	H6	sing	1.08Å	1.08Å
C11	H7	sing	1.08Å	1.08Å
C12	H8	sing	1.08Å	1.08Å
C14	H9	sing	1.08Å	1.08Å
O2	H10	sing	0.97Å	0.95Å
O3	H11	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	P1	C14	112.9°	109.5°
O1	P1	O2	108.3°	109.5°
O1	P1	O3	108.7°	109.5°
BR1	C10	C9	119.3°	119.9°
BR1	C10	C11	119.5°	119.9°
P1	C14	C13	117.3°	120.0°
C14	P1	O2	110.9°	109.5°
C14	P1	O3	108.3°	109.5°
P1	C14	H9	121.4°	119.9°
C14	C13	C8	128.4°	120.0°
C14	C13	H4	115.8°	120.0°
C13	C14	H9	121.3°	120.0°
O2	P1	O3	107.5°	109.4°
P1	O2	H10	109.5°	114.0°
P1	O3	H11	109.5°	114.0°
C10	C9	C8	120.1°	119.9°
C9	C10	C11	121.2°	120.3°
C10	C9	H6	119.9°	120.0°
C9	C8	C13	119.7°	120.2°
C9	C8	C7	119.3°	119.7°
C8	C9	H6	120.0°	120.1°
C10	C11	C12	119.3°	120.3°
C10	C11	H7	120.3°	119.8°
C13	C8	C7	121.0°	120.2°
C8	C13	H4	115.8°	120.0°
C8	C7	C12	119.3°	119.7°
C8	C7	S1	121.0°	120.2°
C11	C12	C7	120.8°	120.1°
C12	C11	H7	120.4°	119.8°
C11	C12	H8	119.6°	119.9°
C12	C7	S1	119.7°	120.1°
C7	C12	H8	119.6°	120.0°
C7	S1	C5	99.9°	103.0°
S1	C5	C3	125.6°	126.1°
S1	C5	C6	126.5°	126.1°
C3	C5	C6	107.8°	107.7°
C5	C3	N2	129.1°	133.9°
C5	C3	C4	107.9°	106.7°
C5	C6	N3	108.2°	109.3°
C5	C6	H3	125.9°	125.3°
C3	N2	C2	116.6°	121.0°
N2	C3	C4	123.0°	119.4°
N2	C2	N1	123.5°	122.1°
N2	C2	H5	118.2°	119.0°
C3	C4	N3	106.8°	107.5°
C3	C4	C1	120.1°	118.5°
C6	N3	C4	109.2°	108.8°
C6	N3	H2	125.4°	125.6°
N3	C6	H3	125.9°	125.3°
C2	N1	C1	124.9°	120.6°
C2	N1	H1	117.6°	119.7°
N1	C2	H5	118.2°	118.9°
N3	C4	C1	133.1°	134.0°
C4	N3	H2	125.4°	125.6°
C4	C1	N1	111.9°	118.4°
C4	C1	O4	127.2°	120.8°
N1	C1	O4	120.9°	120.8°
C1	N1	H1	117.5°	119.7°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	P1	C14	O2	121.8°	120.0°
O1	P1	C14	O3	120.4°	120.1°
O1	P1	C14	C13	171.3°	120.0°
O1	P1	O2	O3	117.3°	120.0°
O1	P1	C14	H9	8.7°	60.0°
O1	P1	O2	H10	0.0°	180.0°
O1	P1	O3	H11	0.0°	59.9°
BR1	C10	C9	C11	179.9°	179.4°
BR1	C10	C9	C8	179.8°	179.7°
BR1	C10	C11	C12	179.4°	180.0°
BR1	C10	C9	H6	0.2°	0.4°
BR1	C10	C11	H7	0.6°	0.7°
P1	C14	C13	H9	180.0°	180.0°
C14	P1	O2	O3	118.3°	120.0°
P1	C14	C13	C8	179.0°	180.0°
P1	C14	C13	H4	1.0°	0.0°
C14	P1	O2	H10	124.5°	60.0°
C14	P1	O3	H11	123.0°	179.9°
C13	C14	P1	O2	66.9°	0.0°
C13	C14	P1	O3	50.9°	119.9°
C14	C13	C8	C9	55.6°	0.1°
C14	C13	C8	H4	180.0°	180.0°
C14	C13	C8	C7	127.3°	180.0°
O2	P1	C14	H9	113.1°	180.0°
O2	P1	O3	H11	117.0°	60.1°
O3	P1	C14	H9	129.1°	60.0°
O3	P1	O2	H10	117.3°	60.0°
C10	C9	C8	H6	180.0°	179.9°
C10	C9	C8	C13	177.7°	180.0°
C10	C9	C8	C7	0.5°	0.0°
C9	C10	C11	C12	0.5°	0.7°
C9	C10	C11	H7	179.6°	180.0°
C8	C9	C10	C11	0.0°	0.4°
C9	C8	C13	C7	177.2°	180.0°
C9	C8	C7	C12	0.6°	0.0°
C9	C8	C7	S1	176.9°	179.7°
C9	C8	C13	H4	124.4°	179.9°
C10	C11	C12	H7	180.0°	179.3°
C10	C11	C12	C7	0.4°	0.7°
C11	C10	C9	H6	180.0°	179.7°
C10	C11	C12	H8	179.7°	179.4°
C13	C8	C7	C12	177.8°	180.0°
C13	C8	C7	S1	0.2°	0.3°
C13	C8	C9	H6	2.3°	0.1°
C8	C13	C14	H9	1.0°	0.0°
C8	C7	C12	C11	0.2°	0.3°
C8	C7	C12	S1	177.6°	179.7°
C8	C7	S1	C5	141.3°	76.5°
C7	C8	C13	H4	52.7°	0.0°
C7	C8	C9	H6	179.5°	180.0°
C8	C7	C12	H8	179.8°	179.7°
C11	C12	C7	H8	180.0°	179.9°
C11	C12	C7	S1	177.4°	180.0°
C12	C7	S1	C5	36.2°	103.8°
C7	C12	C11	H7	179.7°	179.9°
C7	S1	C5	C3	127.0°	174.5°
C7	S1	C5	C6	47.9°	5.4°
S1	C7	C12	H8	2.6°	0.0°
S1	C5	C3	C6	175.7°	180.0°
S1	C5	C3	N2	3.9°	0.1°
S1	C5	C3	C4	176.4°	179.7°
S1	C5	C6	N3	176.7°	179.7°
S1	C5	C6	H3	3.3°	0.1°
C5	C3	N2	C4	179.6°	179.7°
C5	C3	N2	C2	179.4°	180.0°
C3	C5	C6	N3	1.1°	0.3°
C5	C3	C4	N3	0.2°	0.1°
C5	C3	C4	C1	179.6°	179.7°
C3	C5	C6	H3	178.9°	179.9°
C6	C5	C3	N2	179.6°	179.9°
C6	C5	C3	C4	0.7°	0.2°
C5	C6	N3	H3	180.0°	179.8°
C5	C6	N3	C4	1.0°	0.3°
C5	C6	N3	H2	179.0°	179.7°
C3	N2	C2	N1	0.0°	0.0°
N2	C3	C4	N3	179.8°	179.8°
N2	C3	C4	C1	0.1°	0.5°
C3	N2	C2	H5	179.9°	180.0°
C2	N2	C3	C4	0.2°	0.3°
N2	C2	N1	H5	180.0°	180.0°
N2	C2	N1	C1	0.3°	0.1°
N2	C2	N1	H1	179.7°	179.7°
C3	C4	N3	C6	0.5°	0.1°
C3	C4	N3	C1	179.7°	179.5°
C3	C4	C1	N1	0.3°	0.5°
C3	C4	C1	O4	179.9°	179.5°
C3	C4	N3	H2	179.5°	179.5°
C6	N3	C4	H2	180.0°	179.5°
C6	N3	C4	C1	179.8°	179.4°
C2	N1	C1	C4	0.4°	0.2°
C2	N1	C1	H1	180.0°	179.8°
C2	N1	C1	O4	179.7°	179.8°
N3	C4	C1	N1	179.4°	180.0°
N3	C4	C1	O4	0.4°	0.0°
C4	N3	C6	H3	179.0°	180.0°
C4	C1	N1	O4	179.8°	180.0°
C4	C1	N1	H1	179.6°	180.0°
C1	C4	N3	H2	0.2°	0.0°
C1	N1	C2	H5	179.7°	180.0°
O4	C1	N1	H1	0.3°	0.0°
H1	N1	C2	H5	0.3°	0.3°
H2	N3	C6	H3	1.0°	0.5°
H4	C13	C14	H9	179.0°	180.0°
H7	C11	C12	H8	0.3°	0.1°

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