48S

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O10	N9	sing	1.42Å	1.39Å
C11	N9	sing	1.46Å	1.46Å
N9	C8	sing	1.35Å	1.34Å
C8	O12	doub	1.21Å	1.21Å
C8	C3	sing	1.51Å	1.50Å
O7	P4	doub	1.48Å	1.52Å
C1	P4	sing	1.82Å	1.79Å
C1	C2	sing	1.53Å	1.53Å
C3	C2	sing	1.53Å	1.52Å
P4	O5	sing	1.61Å	1.51Å
P4	O6	sing	1.61Å	1.51Å
C2	C13	sing	1.51Å	1.48Å
C15	C13	doub	1.38Å	1.38Å	Aromatic
C15	C16	sing	1.38Å	1.39Å	Aromatic
C13	C14	sing	1.38Å	1.40Å	Aromatic
C16	C18	doub	1.38Å	1.39Å	Aromatic
C14	C17	doub	1.38Å	1.39Å	Aromatic
C18	C17	sing	1.38Å	1.39Å	Aromatic
C18	C19	sing	1.51Å	1.51Å
C11	H1	sing	1.09Å	1.10Å
C11	H2	sing	1.09Å	1.10Å
C11	H3	sing	1.09Å	1.10Å
C14	H4	sing	1.08Å	1.08Å
C15	H5	sing	1.08Å	1.08Å
C16	H6	sing	1.08Å	1.08Å
O5	H7	sing	0.97Å	0.95Å
O6	H8	sing	0.97Å	0.95Å
C1	H9	sing	1.09Å	1.10Å
C1	H10	sing	1.09Å	1.10Å
C2	H11	sing	1.09Å	1.10Å
C3	H12	sing	1.09Å	1.10Å
C3	H13	sing	1.09Å	1.10Å
O10	H14	sing	0.97Å	0.95Å
C19	H15	sing	1.09Å	1.10Å
C19	H16	sing	1.09Å	1.10Å
C19	H17	sing	1.09Å	1.10Å
C17	H18	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O10	N9	C11	118.2°	120.0°
O10	N9	C8	120.9°	120.0°
N9	O10	H14	109.5°	114.0°
C11	N9	C8	120.9°	120.0°
N9	C11	H1	109.5°	109.5°
N9	C11	H2	109.5°	109.5°
N9	C11	H3	109.5°	109.5°
N9	C8	O12	121.3°	120.0°
N9	C8	C3	119.5°	120.0°
O12	C8	C3	119.2°	120.0°
C8	C3	C2	114.0°	109.4°
C8	C3	H12	108.3°	109.5°
C8	C3	H13	108.3°	109.5°
O7	P4	C1	109.4°	109.5°
O7	P4	O5	109.2°	109.4°
O7	P4	O6	108.7°	109.5°
P4	C1	C2	111.3°	109.5°
C1	P4	O5	109.3°	109.5°
C1	P4	O6	110.2°	109.5°
P4	C1	H9	109.0°	109.5°
P4	C1	H10	109.0°	109.5°
C1	C2	C3	107.0°	109.5°
C1	C2	C13	114.3°	109.5°
C2	C1	H9	109.0°	109.5°
C2	C1	H10	109.0°	109.4°
C1	C2	H11	110.6°	109.5°
C3	C2	C13	102.8°	109.4°
C3	C2	H11	110.6°	109.5°
C2	C3	H12	108.3°	109.5°
C2	C3	H13	108.4°	109.5°
O5	P4	O6	110.1°	109.5°
P4	O5	H7	109.5°	114.0°
P4	O6	H8	109.5°	114.0°
C2	C13	C15	120.4°	120.0°
C2	C13	C14	120.2°	120.0°
C13	C2	H11	111.3°	109.4°
C13	C15	C16	120.3°	120.0°
C15	C13	C14	119.3°	120.0°
C13	C15	H5	119.8°	120.0°
C15	C16	C18	120.5°	120.0°
C16	C15	H5	119.9°	120.0°
C15	C16	H6	119.8°	120.0°
C13	C14	C17	120.6°	120.0°
C13	C14	H4	119.7°	120.0°
C16	C18	C17	119.5°	120.0°
C16	C18	C19	120.1°	120.0°
C18	C16	H6	119.8°	120.0°
C14	C17	C18	119.8°	120.0°
C17	C14	H4	119.7°	120.0°
C14	C17	H18	120.1°	120.0°
C17	C18	C19	120.4°	120.0°
C18	C17	H18	120.1°	120.0°
C18	C19	H15	109.5°	109.5°
C18	C19	H16	109.5°	109.5°
C18	C19	H17	109.5°	109.5°
H1	C11	H2	109.5°	109.5°
H1	C11	H3	109.5°	109.5°
H2	C11	H3	109.4°	109.4°
H9	C1	H10	109.5°	109.5°
H12	C3	H13	109.4°	109.4°
H15	C19	H16	109.5°	109.5°
H15	C19	H17	109.4°	109.4°
H16	C19	H17	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O10	N9	C11	C8	179.7°	180.0°
O10	N9	C8	O12	0.5°	180.0°
O10	N9	C8	C3	179.4°	0.0°
O10	N9	C11	H1	180.0°	120.0°
O10	N9	C11	H2	60.0°	0.0°
O10	N9	C11	H3	60.0°	120.0°
C11	N9	C8	O12	179.8°	0.0°
C11	N9	C8	C3	0.9°	180.0°
N9	C11	H1	H2	120.0°	120.1°
N9	C11	H1	H3	120.0°	120.0°
N9	C11	H2	H3	120.0°	120.0°
C11	N9	O10	H14	180.0°	180.0°
N9	C8	O12	C3	178.9°	180.0°
N9	C8	C3	C2	148.7°	180.0°
C8	N9	C11	H1	0.3°	60.0°
C8	N9	C11	H2	119.7°	180.0°
C8	N9	C11	H3	120.3°	60.1°
N9	C8	C3	H12	28.0°	60.0°
N9	C8	C3	H13	90.6°	60.0°
C8	N9	O10	H14	0.3°	0.0°
O12	C8	C3	C2	32.4°	0.0°
O12	C8	C3	H12	153.1°	120.0°
O12	C8	C3	H13	88.3°	120.0°
C8	C3	C2	C1	67.6°	65.0°
C8	C3	C2	H12	120.7°	120.0°
C8	C3	C2	H13	120.7°	120.1°
C8	C3	C2	C13	171.7°	175.0°
C8	C3	C2	H11	52.9°	55.0°
C8	C3	H12	H13	117.9°	120.1°
O7	P4	C1	O5	119.5°	120.0°
O7	P4	C1	O6	119.4°	120.0°
O7	P4	C1	C2	165.6°	55.0°
O7	P4	O5	O6	119.2°	120.0°
O7	P4	O5	H7	0.0°	60.0°
O7	P4	O6	H8	0.0°	180.0°
O7	P4	C1	H9	74.1°	175.0°
O7	P4	C1	H10	45.4°	65.0°
P4	C1	C2	H9	120.3°	120.0°
P4	C1	C2	H10	120.3°	120.0°
P4	C1	C2	C3	165.9°	165.0°
C1	P4	O5	O6	121.1°	120.1°
P4	C1	C2	C13	81.0°	75.0°
C1	P4	O5	H7	119.6°	179.9°
C1	P4	O6	H8	119.9°	60.0°
P4	C1	H9	H10	119.2°	120.0°
P4	C1	C2	H11	45.4°	45.0°
C1	C2	C3	C13	120.7°	120.0°
C1	C2	C3	H11	120.5°	120.1°
C2	C1	P4	O5	74.9°	175.0°
C2	C1	P4	O6	46.2°	65.0°
C1	C2	C13	H11	126.1°	120.1°
C1	C2	C13	C15	13.8°	59.7°
C1	C2	C13	C14	170.5°	120.0°
C2	C1	H9	H10	119.2°	120.0°
C1	C2	C3	H12	53.1°	175.0°
C1	C2	C3	H13	171.7°	55.0°
C3	C2	C13	H11	118.4°	120.0°
C3	C2	C13	C15	101.8°	60.3°
C3	C2	C13	C14	74.0°	120.0°
C3	C2	C1	H9	73.8°	75.0°
C3	C2	C1	H10	45.7°	45.0°
C2	C3	H12	H13	118.0°	120.0°
O5	P4	O6	H8	119.6°	60.0°
O5	P4	C1	H9	45.4°	65.0°
O5	P4	C1	H10	164.8°	55.0°
O6	P4	O5	H7	119.3°	60.0°
O6	P4	C1	H9	166.5°	55.0°
O6	P4	C1	H10	74.1°	175.0°
C2	C13	C15	C14	175.8°	179.7°
C2	C13	C15	C16	177.7°	179.7°
C2	C13	C14	C17	177.7°	179.7°
C2	C13	C14	H4	2.3°	0.3°
C2	C13	C15	H5	2.3°	0.3°
C13	C2	C1	H9	39.2°	45.0°
C13	C2	C1	H10	158.7°	165.0°
C13	C2	C3	H12	67.6°	55.0°
C13	C2	C3	H13	51.1°	65.0°
C13	C15	C16	H5	180.0°	180.0°
C13	C15	C16	C18	0.9°	0.0°
C15	C13	C14	C17	1.9°	0.0°
C15	C13	C14	H4	178.1°	180.0°
C13	C15	C16	H6	179.1°	180.0°
C15	C13	C2	H11	139.9°	179.7°
C16	C15	C13	C14	1.9°	0.0°
C15	C16	C18	H6	180.0°	180.0°
C15	C16	C18	C17	0.1°	0.0°
C15	C16	C18	C19	180.0°	180.0°
C13	C14	C17	H4	180.0°	180.0°
C13	C14	C17	C18	0.9°	0.0°
C14	C13	C15	H5	178.1°	180.0°
C14	C13	C2	H11	44.4°	0.1°
C13	C14	C17	H18	179.1°	180.0°
C16	C18	C17	C14	0.1°	0.0°
C16	C18	C17	C19	179.9°	179.9°
C18	C16	C15	H5	179.1°	180.0°
C16	C18	C19	H15	89.9°	90.0°
C16	C18	C19	H16	150.1°	150.0°
C16	C18	C19	H17	30.0°	30.0°
C16	C18	C17	H18	179.9°	180.0°
C14	C17	C18	H18	180.0°	180.0°
C14	C17	C18	C19	180.0°	180.0°
C18	C17	C14	H4	179.1°	180.0°
C17	C18	C16	H6	179.9°	179.9°
C17	C18	C19	H15	90.0°	90.1°
C17	C18	C19	H16	30.1°	30.0°
C17	C18	C19	H17	150.1°	150.0°
C19	C18	C16	H6	0.0°	0.0°
C18	C19	H15	H16	120.0°	120.1°
C18	C19	H15	H17	120.0°	120.0°
C18	C19	H16	H17	120.0°	120.0°
C19	C18	C17	H18	0.0°	0.0°
H1	C11	H2	H3	120.0°	119.9°
H4	C14	C17	H18	0.9°	0.0°
H5	C15	C16	H6	0.9°	0.1°
H9	C1	C2	H11	165.7°	165.0°
H10	C1	C2	H11	74.9°	75.0°
H11	C2	C3	H12	173.6°	64.9°
H11	C2	C3	H13	67.8°	175.1°
H15	C19	H16	H17	119.9°	119.9°

Release date:	2015-04-01
Definition date:	2015-02-13
Last modified:	2015-03-27
Release status:	REL
Processing site:	EBI
Derived from:	4Y6S