49Q

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C17	C14	doub	1.38Å	1.38Å	Aromatic
C17	C15	sing	1.38Å	1.38Å	Aromatic
C14	C11	sing	1.38Å	1.38Å	Aromatic
C15	C12	doub	1.38Å	1.38Å	Aromatic
C11	C9	doub	1.38Å	1.38Å	Aromatic
C12	C9	sing	1.38Å	1.38Å	Aromatic
C9	C7	sing	1.51Å	1.49Å
O4	C7	sing	1.43Å	1.43Å
O4	C1	sing	1.36Å	1.37Å
C2	C1	doub	1.39Å	1.38Å	Aromatic
C2	C5	sing	1.38Å	1.38Å	Aromatic
C1	C3	sing	1.39Å	1.38Å	Aromatic
C5	C8	doub	1.38Å	1.37Å	Aromatic
C3	C6	doub	1.38Å	1.38Å	Aromatic
C8	C6	sing	1.38Å	1.39Å	Aromatic
C8	C10	sing	1.51Å	1.47Å
C10	C13	sing	1.53Å	1.51Å
C16	C13	sing	1.53Å	1.50Å
C16	O18	sing	1.43Å	1.43Å
C17	H1	sing	1.08Å	1.08Å
C14	H2	sing	1.08Å	1.08Å
C15	H3	sing	1.08Å	1.08Å
C11	H4	sing	1.08Å	1.08Å
C12	H5	sing	1.08Å	1.08Å
C5	H6	sing	1.08Å	1.08Å
C6	H7	sing	1.08Å	1.08Å
C2	H8	sing	1.08Å	1.08Å
C3	H9	sing	1.08Å	1.08Å
C10	H10	sing	1.09Å	1.10Å
C10	H11	sing	1.09Å	1.10Å
C7	H12	sing	1.09Å	1.10Å
C7	H13	sing	1.09Å	1.10Å
C13	H14	sing	1.09Å	1.10Å
C13	H15	sing	1.09Å	1.10Å
C16	H16	sing	1.09Å	1.10Å
C16	H17	sing	1.09Å	1.10Å
O18	H18	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C14	C17	C15	120.2°	120.0°
C17	C14	C11	119.0°	120.0°
C14	C17	H1	119.9°	120.0°
C17	C14	H2	120.5°	120.0°
C17	C15	C12	120.8°	120.0°
C15	C17	H1	119.9°	120.0°
C17	C15	H3	119.6°	120.0°
C14	C11	C9	120.6°	120.0°
C11	C14	H2	120.5°	119.9°
C14	C11	H4	119.7°	120.0°
C15	C12	C9	119.0°	120.0°
C12	C15	H3	119.6°	120.0°
C15	C12	H5	120.5°	120.0°
C11	C9	C12	120.3°	120.0°
C11	C9	C7	119.1°	120.0°
C9	C11	H4	119.7°	120.0°
C12	C9	C7	120.6°	120.0°
C9	C12	H5	120.5°	120.0°
C9	C7	O4	99.1°	109.4°
C9	C7	H12	112.0°	109.4°
C9	C7	H13	112.0°	109.5°
C7	O4	C1	116.2°	117.0°
O4	C7	H12	112.0°	109.5°
O4	C7	H13	112.0°	109.5°
O4	C1	C2	113.6°	120.0°
O4	C1	C3	123.5°	120.1°
C1	C2	C5	121.2°	119.9°
C2	C1	C3	122.9°	119.9°
C1	C2	H8	119.4°	120.0°
C2	C5	C8	116.8°	120.0°
C2	C5	H6	121.6°	120.0°
C5	C2	H8	119.4°	120.0°
C1	C3	C6	115.4°	119.9°
C1	C3	H9	122.3°	120.1°
C5	C8	C6	121.6°	120.1°
C5	C8	C10	116.8°	119.9°
C8	C5	H6	121.6°	120.0°
C3	C6	C8	122.1°	120.0°
C3	C6	H7	119.0°	120.0°
C6	C3	H9	122.3°	120.0°
C6	C8	C10	121.7°	119.9°
C8	C6	H7	119.0°	120.0°
C8	C10	C13	105.5°	109.5°
C8	C10	H10	110.5°	109.5°
C8	C10	H11	110.5°	109.4°
C10	C13	C16	114.5°	109.5°
C13	C10	H10	110.5°	109.5°
C13	C10	H11	110.4°	109.5°
C10	C13	H14	108.2°	109.4°
C10	C13	H15	108.2°	109.5°
C13	C16	O18	103.7°	109.5°
C16	C13	H14	108.2°	109.5°
C16	C13	H15	108.2°	109.5°
C13	C16	H16	110.9°	109.5°
C13	C16	H17	110.9°	109.5°
O18	C16	H16	110.9°	109.4°
O18	C16	H17	110.9°	109.5°
C16	O18	H18	109.5°	114.0°
H10	C10	H11	109.4°	109.4°
H12	C7	H13	109.5°	109.5°
H14	C13	H15	109.4°	109.5°
H16	C16	H17	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C14	C17	C15	H1	180.0°	179.7°
C17	C14	C11	H2	180.0°	180.0°
C14	C17	C15	C12	0.8°	0.0°
C17	C14	C11	C9	0.9°	0.0°
C14	C17	C15	H3	179.2°	180.0°
C17	C14	C11	H4	179.1°	180.0°
C15	C17	C14	C11	0.1°	0.0°
C17	C15	C12	H3	180.0°	180.0°
C17	C15	C12	C9	0.5°	0.1°
C15	C17	C14	H2	179.9°	180.0°
C17	C15	C12	H5	179.5°	180.0°
C14	C11	C9	H4	180.0°	180.0°
C14	C11	C9	C12	1.2°	0.0°
C14	C11	C9	C7	179.2°	179.9°
C11	C14	C17	H1	179.9°	179.7°
C15	C12	C9	C11	0.5°	0.1°
C15	C12	C9	H5	180.0°	179.9°
C15	C12	C9	C7	178.4°	180.0°
C12	C15	C17	H1	179.2°	179.8°
C11	C9	C12	C7	177.9°	179.9°
C11	C9	C7	O4	51.9°	90.0°
C9	C11	C14	H2	179.1°	180.0°
C11	C9	C12	H5	179.5°	180.0°
C11	C9	C7	H12	66.4°	150.0°
C11	C9	C7	H13	170.1°	30.0°
C12	C9	C7	O4	126.0°	90.1°
C9	C12	C15	H3	179.5°	179.9°
C12	C9	C11	H4	178.8°	179.9°
C12	C9	C7	H12	115.7°	29.9°
C12	C9	C7	H13	7.8°	149.9°
C9	C7	O4	H12	118.3°	119.9°
C9	C7	O4	H13	118.3°	120.0°
C9	C7	O4	C1	163.2°	180.0°
C7	C9	C11	H4	0.8°	0.0°
C7	C9	C12	H5	1.6°	0.2°
C9	C7	H12	H13	124.8°	120.0°
C7	O4	C1	C2	132.7°	180.0°
C7	O4	C1	C3	48.9°	0.1°
O4	C7	H12	H13	124.8°	120.1°
O4	C1	C2	C3	178.4°	179.9°
O4	C1	C2	C5	179.1°	180.0°
O4	C1	C3	C6	179.1°	179.6°
O4	C1	C2	H8	0.9°	0.1°
O4	C1	C3	H9	0.8°	0.3°
C1	O4	C7	H12	78.5°	60.1°
C1	O4	C7	H13	44.9°	60.0°
C1	C2	C5	H8	180.0°	179.9°
C1	C2	C5	C8	0.3°	0.1°
C2	C1	C3	C6	0.8°	0.2°
C1	C2	C5	H6	179.7°	179.7°
C2	C1	C3	H9	179.1°	179.8°
C5	C2	C1	C3	0.7°	0.1°
C2	C5	C8	H6	180.0°	179.8°
C2	C5	C8	C6	0.1°	0.2°
C2	C5	C8	C10	179.8°	179.8°
C1	C3	C6	H9	180.0°	180.0°
C1	C3	C6	C8	0.7°	0.5°
C1	C3	C6	H7	179.3°	179.9°
C3	C1	C2	H8	179.3°	180.0°
C5	C8	C6	C3	0.3°	0.5°
C5	C8	C6	C10	179.7°	180.0°
C5	C8	C10	C13	101.0°	90.0°
C5	C8	C6	H7	179.6°	179.9°
C8	C5	C2	H8	179.7°	180.0°
C5	C8	C10	H10	139.6°	150.0°
C5	C8	C10	H11	18.4°	30.0°
C3	C6	C8	H7	180.0°	179.4°
C3	C6	C8	C10	179.9°	179.4°
C6	C8	C10	C13	78.7°	90.0°
C6	C8	C5	H6	179.9°	180.0°
C8	C6	C3	H9	179.3°	179.5°
C6	C8	C10	H10	40.7°	30.0°
C6	C8	C10	H11	161.9°	150.0°
C8	C10	C13	H10	119.4°	120.0°
C8	C10	C13	H11	119.4°	120.0°
C8	C10	C13	C16	82.3°	180.0°
C10	C8	C5	H6	0.1°	0.0°
C10	C8	C6	H7	0.1°	0.0°
C8	C10	H10	H11	121.8°	119.9°
C8	C10	C13	H14	38.4°	60.0°
C8	C10	C13	H15	156.9°	60.0°
C10	C13	C16	H14	120.8°	120.0°
C10	C13	C16	H15	120.8°	120.0°
C10	C13	C16	O18	174.3°	180.0°
C13	C10	H10	H11	121.8°	120.0°
C10	C13	H14	H15	117.7°	120.0°
C10	C13	C16	H16	55.2°	60.1°
C10	C13	C16	H17	66.7°	60.0°
C13	C16	O18	H16	119.1°	119.9°
C13	C16	O18	H17	119.1°	120.0°
C16	C13	C10	H10	158.3°	60.0°
C16	C13	C10	H11	37.1°	60.0°
C16	C13	H14	H15	117.7°	120.1°
C13	C16	H16	H17	122.7°	120.1°
C13	C16	O18	H18	180.0°	180.0°
O18	C16	C13	H14	65.0°	60.1°
O18	C16	C13	H15	53.5°	60.0°
O18	C16	H16	H17	122.7°	120.0°
H1	C17	C14	H2	0.1°	0.3°
H1	C17	C15	H3	0.8°	0.3°
H2	C14	C11	H4	0.9°	0.1°
H3	C15	C12	H5	0.5°	0.1°
H6	C5	C2	H8	0.3°	0.3°
H7	C6	C3	H9	0.7°	0.1°
H10	C10	C13	H14	80.9°	180.0°
H10	C10	C13	H15	37.5°	60.0°
H11	C10	C13	H14	157.8°	60.0°
H11	C10	C13	H15	83.7°	180.0°
H14	C13	C16	H16	175.9°	180.0°
H14	C13	C16	H17	54.1°	60.0°
H15	C13	C16	H16	65.6°	59.9°
H15	C13	C16	H17	172.6°	180.0°
H16	C16	O18	H18	60.9°	60.0°
H17	C16	O18	H18	60.9°	60.0°

Release date:	2015-05-06
Definition date:	2015-02-18
Last modified:	2015-05-01
Release status:	REL
Processing site:	RCSB
Derived from:	4Y2T