JS1

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.53Å	1.53Å
C2	O3	sing	1.45Å	1.46Å
O3	C4	sing	1.35Å	1.35Å
O5	C4	doub	1.22Å	1.22Å
C4	C6	sing	1.47Å	1.47Å
C23	C24	doub	1.38Å	1.38Å	Aromatic
C23	C22	sing	1.38Å	1.39Å	Aromatic
C24	C25	sing	1.38Å	1.39Å	Aromatic
C22	C21	doub	1.38Å	1.39Å	Aromatic
C25	C20	doub	1.40Å	1.40Å	Aromatic
C21	C20	sing	1.40Å	1.40Å	Aromatic
C20	C7	sing	1.48Å	1.48Å
C6	C7	doub	1.39Å	1.40Å	Aromatic
C6	C10	sing	1.48Å	1.50Å	Aromatic
C16	C11	sing	1.51Å	1.51Å
C16	N17	sing	1.47Å	1.49Å
C7	O8	sing	1.34Å	1.33Å	Aromatic
C10	C11	doub	1.39Å	1.41Å	Aromatic
C10	C9	sing	1.40Å	1.41Å	Aromatic
C19	N17	sing	1.47Å	1.48Å
C11	C12	sing	1.38Å	1.39Å	Aromatic
O8	C9	sing	1.35Å	1.34Å	Aromatic
C9	C14	doub	1.39Å	1.38Å	Aromatic
N17	C18	sing	1.47Å	1.47Å
C12	O15	sing	1.36Å	1.35Å
C12	C13	doub	1.39Å	1.38Å	Aromatic
C14	C13	sing	1.38Å	1.37Å	Aromatic
C1	H1	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C1	H3	sing	1.09Å	1.10Å
C2	H4	sing	1.09Å	1.10Å
C2	H5	sing	1.09Å	1.10Å
C13	H6	sing	1.08Å	1.08Å
C14	H7	sing	1.08Å	1.08Å
O15	H8	sing	0.97Å	0.95Å
C16	H9	sing	1.09Å	1.10Å
C16	H10	sing	1.09Å	1.10Å
C18	H12	sing	1.09Å	1.10Å
C18	H13	sing	1.09Å	1.10Å
C18	H14	sing	1.09Å	1.10Å
C19	H15	sing	1.09Å	1.10Å
C19	H16	sing	1.09Å	1.10Å
C19	H17	sing	1.09Å	1.10Å
C21	H18	sing	1.08Å	1.08Å
C22	H19	sing	1.08Å	1.08Å
C23	H20	sing	1.08Å	1.08Å
C24	H21	sing	1.08Å	1.08Å
C25	H22	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C2	O3	108.4°	109.5°
C2	C1	H1	109.5°	109.4°
C2	C1	H2	109.4°	109.5°
C2	C1	H3	109.5°	109.5°
C1	C2	H4	109.7°	109.5°
C1	C2	H5	109.7°	109.5°
C2	O3	C4	118.3°	117.0°
O3	C2	H4	109.8°	109.5°
O3	C2	H5	109.7°	109.5°
O3	C4	O5	116.5°	120.0°
O3	C4	C6	118.4°	120.0°
O5	C4	C6	120.0°	120.0°
C4	C6	C7	125.5°	127.3°
C4	C6	C10	129.3°	127.2°
C24	C23	C22	119.9°	120.3°
C23	C24	C25	120.5°	120.2°
C24	C23	H20	120.0°	119.8°
C23	C24	H21	119.7°	119.9°
C23	C22	C21	120.1°	120.1°
C23	C22	H19	119.9°	120.0°
C22	C23	H20	120.0°	119.8°
C24	C25	C20	120.2°	119.8°
C25	C24	H21	119.8°	119.9°
C24	C25	H22	119.9°	120.0°
C22	C21	C20	120.5°	119.9°
C22	C21	H18	119.7°	120.0°
C21	C22	H19	120.0°	119.9°
C25	C20	C21	118.8°	119.7°
C25	C20	C7	118.0°	120.1°
C20	C25	H22	119.9°	120.1°
C21	C20	C7	123.1°	120.2°
C20	C21	H18	119.8°	120.1°
C20	C7	C6	131.8°	125.3°
C20	C7	O8	119.0°	125.3°
C7	C6	C10	105.2°	105.4°
C6	C7	O8	109.1°	109.3°
C6	C10	C11	138.2°	133.9°
C6	C10	C9	104.5°	105.7°
C11	C16	N17	111.7°	109.4°
C16	C11	C10	124.3°	120.2°
C16	C11	C12	116.1°	120.2°
C11	C16	H9	108.9°	109.5°
C11	C16	H10	108.9°	109.4°
C16	N17	C19	112.6°	111.0°
C16	N17	C18	115.1°	111.0°
N17	C16	H9	108.9°	109.5°
N17	C16	H10	108.9°	109.5°
C7	O8	C9	112.4°	111.4°
C11	C10	C9	117.4°	120.4°
C10	C11	C12	119.6°	119.6°
C10	C9	O8	108.9°	108.1°
C10	C9	C14	121.6°	119.3°
C19	N17	C18	110.6°	111.0°
N17	C19	H15	109.5°	109.4°
N17	C19	H16	109.5°	109.5°
N17	C19	H17	109.5°	109.4°
C11	C12	O15	120.0°	119.9°
C11	C12	C13	121.7°	120.1°
O8	C9	C14	129.5°	132.6°
C9	C14	C13	120.4°	120.1°
C9	C14	H7	119.8°	119.9°
N17	C18	H12	109.5°	109.5°
N17	C18	H13	109.5°	109.5°
N17	C18	H14	109.4°	109.5°
O15	C12	C13	118.2°	120.0°
C12	O15	H8	109.5°	114.0°
C12	C13	C14	119.3°	120.6°
C12	C13	H6	120.3°	119.7°
C14	C13	H6	120.4°	119.7°
C13	C14	H7	119.8°	120.0°
H1	C1	H2	109.5°	109.5°
H1	C1	H3	109.4°	109.5°
H2	C1	H3	109.5°	109.5°
H4	C2	H5	109.5°	109.4°
H9	C16	H10	109.5°	109.5°
H12	C18	H13	109.5°	109.5°
H12	C18	H14	109.5°	109.4°
H13	C18	H14	109.5°	109.5°
H15	C19	H16	109.4°	109.5°
H15	C19	H17	109.5°	109.5°
H16	C19	H17	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C2	O3	H4	119.8°	120.1°
C1	C2	O3	H5	119.8°	120.0°
C1	C2	O3	C4	162.6°	180.0°
C2	C1	H1	H2	120.0°	120.0°
C2	C1	H1	H3	120.0°	120.0°
C2	C1	H2	H3	120.0°	120.0°
C1	C2	H4	H5	120.5°	119.9°
C2	O3	C4	O5	23.6°	0.0°
C2	O3	C4	C6	178.3°	180.0°
O3	C2	C1	H1	180.0°	60.0°
O3	C2	C1	H2	60.0°	59.9°
O3	C2	C1	H3	60.0°	180.0°
O3	C2	H4	H5	120.5°	120.0°
O3	C4	O5	C6	154.3°	180.0°
O3	C4	C6	C7	32.6°	86.1°
O3	C4	C6	C10	146.1°	93.6°
C4	O3	C2	H4	42.7°	60.0°
C4	O3	C2	H5	77.6°	60.0°
O5	C4	C6	C7	173.6°	93.9°
O5	C4	C6	C10	7.7°	86.4°
C4	C6	C7	C20	2.6°	0.0°
C4	C6	C7	C10	178.9°	179.7°
C4	C6	C7	O8	179.9°	179.9°
C4	C6	C10	C11	1.8°	0.0°
C4	C6	C10	C9	179.6°	179.9°
C24	C23	C22	H20	180.0°	179.8°
C23	C24	C25	H21	180.0°	179.7°
C24	C23	C22	C21	0.2°	0.1°
C23	C24	C25	C20	1.2°	0.6°
C24	C23	C22	H19	179.8°	180.0°
C23	C24	C25	H22	178.8°	179.9°
C22	C23	C24	C25	0.1°	0.3°
C23	C22	C21	H19	180.0°	179.9°
C23	C22	C21	C20	1.8°	0.1°
C23	C22	C21	H18	178.2°	180.0°
C22	C23	C24	H21	179.9°	180.0°
C24	C25	C20	H22	180.0°	179.3°
C24	C25	C20	C21	2.7°	0.6°
C24	C25	C20	C7	178.3°	179.7°
C25	C24	C23	H20	179.9°	180.0°
C22	C21	C20	C25	3.0°	0.3°
C22	C21	C20	H18	180.0°	179.9°
C22	C21	C20	C7	178.4°	179.9°
C21	C22	C23	H20	179.8°	179.7°
C25	C20	C21	C7	175.4°	179.7°
C25	C20	C7	C6	157.7°	0.3°
C25	C20	C7	O8	25.0°	179.8°
C25	C20	C21	H18	177.0°	179.7°
C20	C25	C24	H21	178.8°	179.7°
C21	C20	C7	C6	26.9°	180.0°
C21	C20	C7	O8	150.4°	0.1°
C20	C21	C22	H19	178.2°	180.0°
C21	C20	C25	H22	177.3°	179.9°
C20	C7	C6	O8	177.5°	179.9°
C20	C7	C6	C10	178.5°	179.7°
C20	C7	O8	C9	178.8°	180.0°
C7	C20	C21	H18	1.6°	0.0°
C7	C20	C25	H22	1.7°	0.4°
C7	C6	C10	C11	179.3°	179.7°
C7	C6	C10	C9	0.7°	0.4°
C6	C7	O8	C9	0.9°	0.1°
C6	C10	C11	C16	1.8°	0.0°
C10	C6	C7	O8	1.0°	0.2°
C6	C10	C11	C9	178.4°	179.9°
C6	C10	C11	C12	179.6°	180.0°
C6	C10	C9	O8	0.2°	0.4°
C6	C10	C9	C14	179.1°	179.8°
C11	C16	N17	H9	120.3°	120.0°
C11	C16	N17	H10	120.3°	119.9°
C16	C11	C10	C12	178.6°	180.0°
C16	C11	C10	C9	179.8°	179.9°
C11	C16	N17	C19	167.7°	67.3°
C11	C16	N17	C18	64.3°	168.8°
C16	C11	C12	O15	0.8°	0.0°
C16	C11	C12	C13	179.9°	180.0°
C11	C16	H9	H10	119.0°	120.0°
N17	C16	C11	C10	82.4°	84.7°
C16	N17	C19	C18	130.3°	123.9°
N17	C16	C11	C12	99.0°	95.3°
N17	C16	H9	H10	118.9°	120.1°
C16	N17	C18	H12	180.0°	60.0°
C16	N17	C18	H13	60.0°	180.0°
C16	N17	C18	H14	60.0°	60.0°
C16	N17	C19	H15	180.0°	65.7°
C16	N17	C19	H16	60.0°	174.3°
C16	N17	C19	H17	60.0°	54.3°
C7	O8	C9	C10	0.4°	0.3°
C7	O8	C9	C14	179.7°	180.0°
C11	C10	C9	O8	179.2°	179.7°
C11	C10	C9	C14	0.2°	0.1°
C10	C11	C12	O15	179.6°	180.0°
C10	C11	C12	C13	1.4°	0.0°
C10	C11	C16	H9	38.0°	35.3°
C10	C11	C16	H10	157.3°	155.3°
C9	C10	C11	C12	1.2°	0.1°
C10	C9	O8	C14	179.3°	179.7°
C10	C9	C14	C13	0.6°	0.5°
C10	C9	C14	H7	179.3°	179.8°
C19	N17	C16	H9	47.4°	172.7°
C19	N17	C16	H10	72.0°	52.7°
C19	N17	C18	H12	51.0°	64.0°
C19	N17	C18	H13	69.0°	56.0°
C19	N17	C18	H14	171.0°	176.1°
N17	C19	H15	H16	120.0°	120.0°
N17	C19	H15	H17	120.0°	119.9°
N17	C19	H16	H17	120.0°	120.0°
C11	C12	O15	C13	179.1°	180.0°
C11	C12	C13	C14	0.6°	0.4°
C11	C12	C13	H6	179.4°	179.9°
C11	C12	O15	H8	180.0°	90.0°
C12	C11	C16	H9	140.7°	144.7°
C12	C11	C16	H10	21.4°	24.7°
O8	C9	C14	C13	179.8°	179.2°
O8	C9	C14	H7	0.1°	0.0°
C9	C14	C13	C12	0.5°	0.6°
C9	C14	C13	H7	180.0°	179.3°
C9	C14	C13	H6	179.5°	179.7°
C18	N17	C16	H9	175.4°	48.8°
C18	N17	C16	H10	56.0°	71.3°
N17	C18	H12	H13	120.0°	120.0°
N17	C18	H12	H14	120.0°	120.0°
N17	C18	H13	H14	120.0°	120.0°
C18	N17	C19	H15	49.7°	170.4°
C18	N17	C19	H16	169.7°	50.4°
C18	N17	C19	H17	70.3°	69.7°
O15	C12	C13	C14	179.6°	179.6°
O15	C12	C13	H6	0.4°	0.0°
C12	C13	C14	H6	180.0°	179.6°
C12	C13	C14	H7	179.5°	179.9°
C13	C12	O15	H8	0.9°	90.0°
H1	C1	H2	H3	120.0°	120.0°
H1	C1	C2	H4	60.2°	60.0°
H1	C1	C2	H5	60.2°	180.0°
H2	C1	C2	H4	59.9°	180.0°
H2	C1	C2	H5	179.8°	60.0°
H3	C1	C2	H4	179.9°	59.9°
H3	C1	C2	H5	59.8°	60.0°
H6	C13	C14	H7	0.5°	0.5°
H12	C18	H13	H14	120.0°	120.0°
H15	C19	H16	H17	120.0°	120.1°
H18	C21	C22	H19	1.8°	0.0°
H19	C22	C23	H20	0.2°	0.3°
H20	C23	C24	H21	0.1°	0.3°
H21	C24	C25	H22	1.2°	0.3°

Release date:	2017-07-05
Definition date:	2014-01-17
Last modified:	2017-06-30
Release status:	REL
Processing site:	RCSB
Derived from:	4OA1