Y52

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	O2	sing	1.45Å	1.42Å
O4	C3	doub	1.22Å	1.22Å
O2	C3	sing	1.35Å	1.43Å
C3	C5	sing	1.47Å	1.55Å
C11	C10	doub	1.38Å	1.39Å	Aromatic
C11	C12	sing	1.38Å	1.40Å	Aromatic
C10	C9	sing	1.39Å	1.38Å	Aromatic
C12	C13	doub	1.38Å	1.37Å	Aromatic
C9	C5	sing	1.48Å	1.52Å
C9	C14	doub	1.39Å	1.38Å	Aromatic
C5	C6	doub	1.36Å	1.36Å
C13	C14	sing	1.38Å	1.40Å	Aromatic
C14	C15	sing	1.51Å	1.51Å
C6	O7	sing	1.35Å	1.39Å
S16	C15	sing	1.81Å	1.77Å
S16	C17	sing	1.76Å	1.78Å
C17	S18	sing	1.76Å	1.67Å	Aromatic
C17	N27	doub	1.29Å	1.32Å	Aromatic
O7	C8	sing	1.45Å	1.41Å
S18	C19	sing	1.76Å	1.72Å	Aromatic
N27	C26	sing	1.35Å	1.40Å	Aromatic
C19	C26	doub	1.40Å	1.39Å	Aromatic
C19	C20	sing	1.39Å	1.42Å	Aromatic
C26	C25	sing	1.41Å	1.43Å	Aromatic
C20	C21	doub	1.38Å	1.41Å	Aromatic
C25	C22	doub	1.38Å	1.42Å	Aromatic
C21	C22	sing	1.39Å	1.39Å	Aromatic
C22	O23	sing	1.36Å	1.43Å
O23	C24	sing	1.43Å	1.47Å
C1	H1	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C1	H3	sing	1.09Å	1.10Å
C6	H4	sing	1.08Å	1.08Å
C8	H5	sing	1.09Å	1.10Å
C8	H6	sing	1.09Å	1.10Å
C8	H7	sing	1.09Å	1.10Å
C10	H8	sing	1.08Å	1.08Å
C11	H9	sing	1.08Å	1.08Å
C12	H10	sing	1.08Å	1.08Å
C13	H11	sing	1.08Å	1.08Å
C15	H12	sing	1.09Å	1.10Å
C15	H13	sing	1.09Å	1.10Å
C20	H14	sing	1.08Å	1.08Å
C21	H15	sing	1.08Å	1.08Å
C24	H16	sing	1.09Å	1.10Å
C24	H17	sing	1.09Å	1.10Å
C24	H18	sing	1.09Å	1.10Å
C25	H19	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	O2	C3	114.6°	117.0°
O2	C1	H1	109.5°	109.5°
O2	C1	H2	109.5°	109.4°
O2	C1	H3	109.5°	109.5°
O4	C3	O2	122.6°	120.0°
O4	C3	C5	116.7°	120.0°
O2	C3	C5	120.7°	120.0°
C3	C5	C9	118.9°	120.0°
C3	C5	C6	118.3°	120.0°
C10	C11	C12	119.1°	120.1°
C11	C10	C9	121.4°	119.9°
C11	C10	H8	119.3°	120.1°
C10	C11	H9	120.5°	119.9°
C11	C12	C13	119.3°	120.2°
C12	C11	H9	120.4°	119.9°
C11	C12	H10	120.4°	119.9°
C10	C9	C5	120.5°	120.2°
C10	C9	C14	119.5°	119.7°
C9	C10	H8	119.3°	120.0°
C12	C13	C14	120.9°	120.1°
C13	C12	H10	120.4°	119.9°
C12	C13	H11	119.5°	119.9°
C5	C9	C14	120.0°	120.1°
C9	C5	C6	122.7°	120.0°
C9	C14	C13	119.8°	119.9°
C9	C14	C15	119.1°	120.0°
C5	C6	O7	119.2°	120.0°
C5	C6	H4	120.4°	120.0°
C13	C14	C15	121.1°	120.1°
C14	C13	H11	119.6°	119.9°
C14	C15	S16	109.0°	109.5°
C14	C15	H12	109.6°	109.4°
C14	C15	H13	109.6°	109.5°
C6	O7	C8	109.4°	117.0°
O7	C6	H4	120.4°	119.9°
C15	S16	C17	100.2°	100.0°
S16	C15	H12	109.6°	109.5°
S16	C15	H13	109.6°	109.5°
S16	C17	S18	128.5°	124.8°
S16	C17	N27	124.6°	124.8°
S18	C17	N27	106.9°	110.4°
C17	S18	C19	97.4°	90.4°
C17	N27	C26	117.6°	117.8°
O7	C8	H5	109.5°	109.5°
O7	C8	H6	109.5°	109.4°
O7	C8	H7	109.5°	109.5°
S18	C19	C26	105.5°	108.4°
S18	C19	C20	135.2°	131.0°
N27	C26	C19	112.7°	112.9°
N27	C26	C25	125.9°	128.7°
C26	C19	C20	119.4°	120.5°
C19	C26	C25	121.5°	118.4°
C19	C20	C21	119.8°	120.2°
C19	C20	H14	120.1°	119.9°
C26	C25	C22	118.6°	120.4°
C26	C25	H19	120.7°	119.8°
C20	C21	C22	120.9°	119.9°
C21	C20	H14	120.1°	119.8°
C20	C21	H15	119.6°	120.0°
C25	C22	C21	119.9°	120.4°
C25	C22	O23	122.4°	119.8°
C22	C25	H19	120.7°	119.8°
C21	C22	O23	117.7°	119.8°
C22	C21	H15	119.5°	120.0°
C22	O23	C24	113.2°	117.0°
O23	C24	H16	109.5°	109.5°
O23	C24	H17	109.5°	109.5°
O23	C24	H18	109.5°	109.5°
H1	C1	H2	109.5°	109.4°
H1	C1	H3	109.4°	109.5°
H2	C1	H3	109.5°	109.5°
H5	C8	H6	109.5°	109.5°
H5	C8	H7	109.4°	109.5°
H6	C8	H7	109.5°	109.5°
H12	C15	H13	109.5°	109.5°
H16	C24	H17	109.5°	109.4°
H16	C24	H18	109.4°	109.5°
H17	C24	H18	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	O2	C3	O4	5.2°	0.0°
C1	O2	C3	C5	175.9°	180.0°
O2	C1	H1	H2	120.0°	119.9°
O2	C1	H1	H3	120.0°	120.0°
O2	C1	H2	H3	120.0°	120.0°
O4	C3	O2	C5	179.0°	179.9°
O4	C3	C5	C9	1.7°	180.0°
O4	C3	C5	C6	179.7°	0.1°
O2	C3	C5	C9	179.3°	0.1°
O2	C3	C5	C6	0.7°	180.0°
C3	O2	C1	H1	180.0°	60.0°
C3	O2	C1	H2	60.0°	60.0°
C3	O2	C1	H3	60.0°	180.0°
C3	C5	C9	C10	90.4°	74.7°
C3	C5	C9	C6	178.6°	179.9°
C3	C5	C9	C14	88.3°	105.1°
C3	C5	C6	O7	179.5°	180.0°
C3	C5	C6	H4	0.5°	0.0°
C10	C11	C12	H9	180.0°	179.9°
C11	C10	C9	H8	180.0°	180.0°
C10	C11	C12	C13	0.2°	0.0°
C11	C10	C9	C5	179.6°	180.0°
C11	C10	C9	C14	1.0°	0.3°
C10	C11	C12	H10	179.8°	179.9°
C12	C11	C10	C9	0.7°	0.0°
C11	C12	C13	H10	180.0°	179.9°
C11	C12	C13	C14	0.0°	0.3°
C12	C11	C10	H8	179.3°	180.0°
C11	C12	C13	H11	180.0°	180.0°
C10	C9	C5	C14	178.6°	179.7°
C10	C9	C5	C6	88.2°	105.2°
C10	C9	C14	C13	0.8°	0.5°
C10	C9	C14	C15	179.0°	179.7°
C9	C10	C11	H9	179.3°	179.9°
C12	C13	C14	C9	0.3°	0.5°
C12	C13	C14	H11	180.0°	179.8°
C12	C13	C14	C15	179.5°	179.7°
C13	C12	C11	H9	179.8°	179.9°
C5	C9	C14	C13	179.4°	179.7°
C5	C9	C14	C15	0.4°	0.0°
C9	C5	C6	O7	0.9°	0.1°
C9	C5	C6	H4	179.1°	180.0°
C5	C9	C10	H8	0.4°	0.0°
C14	C9	C5	C6	93.2°	75.0°
C9	C14	C13	C15	179.8°	179.8°
C9	C14	C15	S16	151.0°	90.0°
C14	C9	C10	H8	179.0°	179.8°
C9	C14	C13	H11	179.7°	179.7°
C9	C14	C15	H12	31.1°	150.0°
C9	C14	C15	H13	89.0°	30.0°
C5	C6	O7	H4	180.0°	180.0°
C5	C6	O7	C8	167.3°	180.0°
C13	C14	C15	S16	28.8°	89.8°
C14	C13	C12	H10	180.0°	179.8°
C13	C14	C15	H12	148.7°	30.3°
C13	C14	C15	H13	91.2°	150.2°
C14	C15	S16	H12	119.9°	120.0°
C14	C15	S16	H13	119.9°	120.0°
C14	C15	S16	C17	179.2°	180.0°
C15	C14	C13	H11	0.5°	0.1°
C14	C15	H12	H13	120.2°	120.0°
C6	O7	C8	H5	180.0°	180.0°
C6	O7	C8	H6	60.0°	60.0°
C6	O7	C8	H7	60.0°	59.9°
C15	S16	C17	S18	176.7°	0.0°
C15	S16	C17	N27	2.8°	179.8°
S16	C15	H12	H13	120.2°	120.0°
S16	C17	S18	N27	179.5°	179.8°
S16	C17	S18	C19	179.5°	180.0°
S16	C17	N27	C26	179.4°	179.8°
C17	S16	C15	H12	60.8°	60.0°
C17	S16	C15	H13	59.3°	60.0°
S18	C17	N27	C26	0.1°	0.5°
C17	S18	C19	C26	0.0°	0.0°
C17	S18	C19	C20	179.7°	180.0°
N27	C17	S18	C19	0.0°	0.2°
C17	N27	C26	C19	0.1°	0.5°
C17	N27	C26	C25	179.7°	179.9°
C8	O7	C6	H4	12.7°	0.1°
O7	C8	H5	H6	120.0°	119.9°
O7	C8	H5	H7	120.0°	120.0°
O7	C8	H6	H7	120.0°	120.0°
S18	C19	C26	N27	0.1°	0.3°
S18	C19	C26	C20	179.8°	180.0°
S18	C19	C26	C25	179.7°	180.0°
S18	C19	C20	C21	179.9°	180.0°
S18	C19	C20	H14	0.1°	0.0°
N27	C26	C19	C25	179.8°	179.7°
N27	C26	C19	C20	179.7°	179.7°
N27	C26	C25	C22	179.9°	179.7°
N27	C26	C25	H19	0.1°	0.4°
C26	C19	C20	C21	0.1°	0.0°
C19	C26	C25	C22	0.3°	0.0°
C26	C19	C20	H14	179.9°	180.0°
C19	C26	C25	H19	179.7°	180.0°
C20	C19	C26	C25	0.5°	0.0°
C19	C20	C21	H14	180.0°	180.0°
C19	C20	C21	C22	0.4°	0.0°
C19	C20	C21	H15	179.6°	180.0°
C26	C25	C22	H19	180.0°	180.0°
C26	C25	C22	C21	0.1°	0.0°
C26	C25	C22	O23	179.9°	180.0°
C20	C21	C22	C25	0.5°	0.0°
C20	C21	C22	H15	180.0°	179.9°
C20	C21	C22	O23	179.5°	180.0°
C25	C22	C21	O23	180.0°	179.9°
C25	C22	O23	C24	163.2°	180.0°
C25	C22	C21	H15	179.5°	180.0°
C21	C22	O23	C24	16.8°	0.1°
C22	C21	C20	H14	179.7°	180.0°
C21	C22	C25	H19	179.9°	180.0°
O23	C22	C21	H15	0.4°	0.1°
C22	O23	C24	H16	180.0°	180.0°
C22	O23	C24	H17	60.0°	60.0°
C22	O23	C24	H18	60.0°	60.0°
O23	C22	C25	H19	0.1°	0.1°
O23	C24	H16	H17	120.0°	120.0°
O23	C24	H16	H18	120.0°	120.1°
O23	C24	H17	H18	120.0°	120.1°
H1	C1	H2	H3	120.0°	120.0°
H5	C8	H6	H7	120.0°	120.1°
H8	C10	C11	H9	0.7°	0.0°
H9	C11	C12	H10	0.2°	0.0°
H10	C12	C13	H11	0.0°	0.0°
H14	C20	C21	H15	0.3°	0.0°
H16	C24	H17	H18	120.0°	119.9°

Release date:	2015-07-29
Definition date:	2014-07-21
Last modified:	2015-07-24
Release status:	REL
Processing site:	RCSB
Derived from:	4U3F