XIS

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	C19	doub	1.22Å	1.29Å
O2	C19	sing	1.35Å	1.26Å
C19	C16	sing	1.47Å	1.49Å
C16	C17	doub	1.40Å	1.40Å	Aromatic
C16	C15	sing	1.40Å	1.39Å	Aromatic
C17	C18	sing	1.37Å	1.39Å	Aromatic
C15	C14	doub	1.36Å	1.38Å	Aromatic
C18	C13	doub	1.40Å	1.40Å	Aromatic
C14	C13	sing	1.40Å	1.40Å	Aromatic
C13	P1	sing	1.81Å	1.82Å
C6	C5	doub	1.38Å	1.40Å	Aromatic
C6	C1	sing	1.39Å	1.40Å	Aromatic
P1	C1	sing	1.81Å	1.87Å
P1	C7	sing	1.81Å	1.87Å
C5	C4	sing	1.38Å	1.37Å	Aromatic
C8	C7	doub	1.39Å	1.43Å	Aromatic
C8	C9	sing	1.38Å	1.40Å	Aromatic
C1	C2	doub	1.39Å	1.40Å	Aromatic
C7	C12	sing	1.39Å	1.41Å	Aromatic
C9	C10	doub	1.38Å	1.39Å	Aromatic
C4	C3	doub	1.38Å	1.40Å	Aromatic
C2	C3	sing	1.38Å	1.40Å	Aromatic
C12	C11	doub	1.38Å	1.41Å	Aromatic
C10	C11	sing	1.38Å	1.39Å	Aromatic
C2	H1	sing	1.08Å	1.08Å
C3	H2	sing	1.08Å	1.08Å
C4	H3	sing	1.08Å	1.08Å
C5	H4	sing	1.08Å	1.08Å
C6	H5	sing	1.08Å	1.08Å
C8	H6	sing	1.08Å	1.08Å
C9	H7	sing	1.08Å	1.08Å
O2	H8	sing	0.97Å	0.95Å
C10	H9	sing	1.08Å	1.08Å
C11	H10	sing	1.08Å	1.08Å
C12	H11	sing	1.08Å	1.08Å
C14	H12	sing	1.08Å	1.08Å
C15	H13	sing	1.08Å	1.08Å
C17	H14	sing	1.08Å	1.08Å
C18	H15	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C19	O2	122.2°	120.0°
O1	C19	C16	116.2°	120.0°
O2	C19	C16	121.6°	120.0°
C19	O2	H8	109.5°	117.0°
C19	C16	C17	122.3°	120.0°
C19	C16	C15	118.5°	120.0°
C17	C16	C15	119.2°	120.0°
C16	C17	C18	120.1°	119.9°
C16	C17	H14	120.0°	120.0°
C16	C15	C14	120.5°	119.9°
C16	C15	H13	119.7°	120.0°
C17	C18	C13	120.9°	120.1°
C18	C17	H14	119.9°	120.0°
C17	C18	H15	119.5°	119.9°
C15	C14	C13	121.5°	120.1°
C15	C14	H12	119.2°	119.9°
C14	C15	H13	119.7°	120.0°
C18	C13	C14	117.7°	120.1°
C18	C13	P1	119.6°	120.0°
C13	C18	H15	119.5°	120.0°
C14	C13	P1	122.6°	120.0°
C13	C14	H12	119.3°	120.0°
C13	P1	C1	111.0°	102.0°
C13	P1	C7	112.0°	102.0°
C5	C6	C1	121.6°	119.9°
C6	C5	C4	120.5°	120.1°
C6	C5	H4	119.7°	120.0°
C5	C6	H5	119.2°	120.0°
C6	C1	P1	122.5°	120.1°
C6	C1	C2	117.0°	119.8°
C1	C6	H5	119.2°	120.0°
C1	P1	C7	96.8°	102.0°
P1	C1	C2	120.5°	120.1°
P1	C7	C8	123.8°	120.1°
P1	C7	C12	120.6°	120.1°
C5	C4	C3	119.5°	120.3°
C5	C4	H3	120.3°	119.8°
C4	C5	H4	119.8°	120.0°
C7	C8	C9	122.2°	119.9°
C8	C7	C12	115.6°	119.8°
C7	C8	H6	118.9°	120.0°
C8	C9	C10	120.5°	120.1°
C9	C8	H6	118.9°	120.1°
C8	C9	H7	119.8°	119.9°
C1	C2	C3	121.4°	119.9°
C1	C2	H1	119.3°	120.1°
C7	C12	C11	121.6°	119.9°
C7	C12	H11	119.2°	120.1°
C9	C10	C11	118.9°	120.2°
C10	C9	H7	119.7°	120.0°
C9	C10	H9	120.5°	119.9°
C4	C3	C2	119.9°	120.1°
C4	C3	H2	120.0°	119.9°
C3	C4	H3	120.2°	119.9°
C3	C2	H1	119.3°	120.1°
C2	C3	H2	120.1°	120.0°
C12	C11	C10	121.1°	120.1°
C12	C11	H10	119.4°	119.9°
C11	C12	H11	119.2°	120.1°
C11	C10	H9	120.6°	119.9°
C10	C11	H10	119.5°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C19	O2	C16	179.8°	179.9°
O1	C19	C16	C17	0.1°	0.1°
O1	C19	C16	C15	179.8°	179.7°
O1	C19	O2	H8	0.0°	0.1°
O2	C19	C16	C17	179.7°	180.0°
O2	C19	C16	C15	0.4°	0.2°
C19	C16	C17	C15	179.9°	179.8°
C19	C16	C17	C18	179.8°	180.0°
C19	C16	C15	C14	180.0°	179.8°
C16	C19	O2	H8	179.8°	180.0°
C19	C16	C15	H13	0.0°	0.2°
C19	C16	C17	H14	0.2°	0.2°
C16	C17	C18	H14	180.0°	179.7°
C17	C16	C15	C14	0.1°	0.0°
C16	C17	C18	C13	1.2°	0.5°
C17	C16	C15	H13	179.9°	180.0°
C16	C17	C18	H15	178.8°	180.0°
C15	C16	C17	C18	0.3°	0.2°
C16	C15	C14	H13	180.0°	180.0°
C16	C15	C14	C13	0.8°	0.0°
C16	C15	C14	H12	179.2°	180.0°
C15	C16	C17	H14	179.7°	180.0°
C17	C18	C13	H15	180.0°	179.5°
C17	C18	C13	C14	1.9°	0.5°
C17	C18	C13	P1	179.5°	179.7°
C15	C14	C13	C18	1.7°	0.3°
C15	C14	C13	H12	180.0°	180.0°
C15	C14	C13	P1	179.7°	180.0°
C18	C13	C14	P1	178.6°	179.8°
C18	C13	P1	C1	50.2°	159.3°
C18	C13	P1	C7	157.2°	95.5°
C18	C13	C14	H12	178.3°	179.8°
C13	C18	C17	H14	178.8°	179.8°
C14	C13	P1	C1	131.2°	20.4°
C14	C13	P1	C7	24.2°	84.8°
C13	C14	C15	H13	179.1°	180.0°
C14	C13	C18	H15	178.2°	180.0°
C13	P1	C1	C6	8.1°	93.1°
C13	P1	C1	C7	116.8°	105.2°
C13	P1	C7	C8	12.6°	0.2°
C13	P1	C1	C2	171.0°	87.2°
C13	P1	C7	C12	169.2°	180.0°
P1	C13	C14	H12	0.3°	0.0°
P1	C13	C18	H15	0.5°	0.2°
C5	C6	C1	H5	180.0°	179.9°
C5	C6	C1	P1	179.9°	179.7°
C6	C5	C4	H4	180.0°	180.0°
C5	C6	C1	C2	0.9°	0.0°
C6	C5	C4	C3	0.4°	0.0°
C6	C5	C4	H3	179.6°	180.0°
C6	C1	P1	C2	179.0°	179.7°
C6	C1	P1	C7	124.8°	161.7°
C1	C6	C5	C4	0.5°	0.0°
C6	C1	C2	C3	0.4°	0.0°
C6	C1	C2	H1	179.7°	180.0°
C1	C6	C5	H4	179.5°	179.9°
C1	P1	C7	C8	103.4°	105.0°
C1	P1	C7	C12	74.8°	74.8°
P1	C1	C2	C3	179.5°	179.7°
P1	C1	C2	H1	0.6°	0.3°
P1	C1	C6	H5	0.1°	0.3°
P1	C7	C8	C12	178.3°	179.8°
P1	C7	C8	C9	179.5°	179.7°
C7	P1	C1	C2	54.2°	18.0°
P1	C7	C12	C11	179.2°	179.7°
P1	C7	C8	H6	0.5°	0.2°
P1	C7	C12	H11	0.9°	0.2°
C5	C4	C3	H3	180.0°	180.0°
C5	C4	C3	C2	0.9°	0.0°
C5	C4	C3	H2	179.1°	180.0°
C4	C5	C6	H5	179.5°	180.0°
C7	C8	C9	H6	180.0°	179.9°
C7	C8	C9	C10	1.2°	0.1°
C8	C7	C12	C11	0.8°	0.1°
C7	C8	C9	H7	178.8°	179.9°
C8	C7	C12	H11	179.2°	179.9°
C9	C8	C7	C12	1.2°	0.1°
C8	C9	C10	H7	180.0°	180.0°
C8	C9	C10	C11	0.7°	0.0°
C8	C9	C10	H9	179.3°	180.0°
C1	C2	C3	C4	0.5°	0.0°
C1	C2	C3	H1	180.0°	180.0°
C1	C2	C3	H2	179.5°	180.0°
C2	C1	C6	H5	179.1°	180.0°
C7	C12	C11	H11	180.0°	180.0°
C7	C12	C11	C10	0.4°	0.1°
C12	C7	C8	H6	178.7°	180.0°
C7	C12	C11	H10	179.6°	180.0°
C9	C10	C11	C12	0.3°	0.1°
C9	C10	C11	H9	180.0°	179.9°
C10	C9	C8	H6	178.8°	179.9°
C9	C10	C11	H10	179.7°	180.0°
C4	C3	C2	H2	180.0°	180.0°
C4	C3	C2	H1	179.5°	180.0°
C3	C4	C5	H4	179.6°	179.9°
C2	C3	C4	H3	179.1°	180.0°
C12	C11	C10	H10	180.0°	180.0°
C12	C11	C10	H9	179.7°	180.0°
C11	C10	C9	H7	179.3°	180.0°
C10	C11	C12	H11	179.6°	180.0°
H1	C2	C3	H2	0.5°	0.0°
H2	C3	C4	H3	0.9°	0.0°
H3	C4	C5	H4	0.4°	0.1°
H4	C5	C6	H5	0.5°	0.0°
H6	C8	C9	H7	1.2°	0.1°
H7	C9	C10	H9	0.7°	0.1°
H9	C10	C11	H10	0.3°	0.1°
H10	C11	C12	H11	0.4°	0.0°
H12	C14	C15	H13	0.9°	0.0°
H14	C17	C18	H15	1.2°	0.3°

Release date:	2019-10-30
Definition date:	2019-10-17
Last modified:	2019-10-25
Release status:	REL
Processing site:	PDBJ
Derived from:	6IQ4