LO5

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C12	O2	sing	1.44Å	1.42Å
C12	O1	sing	1.44Å	1.44Å
O2	C2	sing	1.37Å	1.37Å
O1	C3	sing	1.37Å	1.36Å
C2	C3	doub	1.39Å	1.41Å	Aromatic
C2	C1	sing	1.39Å	1.37Å	Aromatic
C3	C4	sing	1.39Å	1.38Å	Aromatic
C10	C11	sing	1.54Å	1.55Å
C10	C9	sing	1.55Å	1.53Å
C11	O	sing	1.43Å	1.42Å
C1	C	doub	1.38Å	1.41Å	Aromatic
C4	C5	doub	1.38Å	1.42Å	Aromatic
O	C8	sing	1.44Å	1.42Å
C9	C8	sing	1.55Å	1.53Å
C8	C7	sing	1.53Å	1.54Å
C	C5	sing	1.38Å	1.39Å	Aromatic
C5	C6	sing	1.51Å	1.51Å
C7	N	sing	1.47Å	1.53Å
N	C6	sing	1.47Å	1.55Å
C4	H1	sing	1.08Å	1.08Å
C6	H2	sing	1.09Å	1.10Å
C6	H3	sing	1.09Å	1.10Å
C7	H4	sing	1.09Å	1.10Å
C7	H5	sing	1.09Å	1.10Å
C8	H6	sing	1.09Å	1.10Å
C10	H7	sing	1.09Å	1.10Å
C10	H8	sing	1.09Å	1.10Å
N	H9	sing	1.01Å	1.00Å
C	H11	sing	1.08Å	1.08Å
C1	H12	sing	1.08Å	1.08Å
C11	H13	sing	1.09Å	1.10Å
C11	H14	sing	1.09Å	1.10Å
C12	H15	sing	1.09Å	1.10Å
C9	H16	sing	1.09Å	1.10Å
C9	H17	sing	1.09Å	1.10Å
C12	H10	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O2	C12	O1	107.8°	103.9°
C12	O2	C2	106.8°	105.7°
O2	C12	H15	109.9°	110.6°
O2	C12	H10	109.9°	110.6°
C12	O1	C3	106.8°	105.4°
O1	C12	H15	109.9°	109.8°
O1	C12	H10	109.9°	111.1°
O2	C2	C3	109.5°	108.6°
O2	C2	C1	128.1°	131.5°
O1	C3	C2	109.1°	108.7°
O1	C3	C4	128.6°	131.5°
C3	C2	C1	122.4°	119.8°
C2	C3	C4	122.3°	119.8°
C2	C1	C	116.4°	120.0°
C2	C1	H12	121.8°	120.0°
C3	C4	C5	115.3°	120.0°
C3	C4	H1	122.4°	120.0°
C11	C10	C9	103.1°	102.3°
C10	C11	O	106.2°	107.6°
C11	C10	H7	111.1°	110.9°
C11	C10	H8	111.0°	110.8°
C10	C11	H13	110.3°	109.8°
C10	C11	H14	110.3°	109.8°
C10	C9	C8	95.2°	100.8°
C9	C10	H7	111.0°	110.9°
C9	C10	H8	111.0°	110.8°
C10	C9	H16	112.9°	111.1°
C10	C9	H17	112.9°	111.1°
C11	O	C8	98.4°	110.0°
O	C11	H13	110.3°	109.9°
O	C11	H14	110.3°	109.8°
C1	C	C5	121.3°	120.1°
C1	C	H11	119.4°	119.9°
C	C1	H12	121.8°	120.0°
C4	C5	C	122.3°	120.1°
C4	C5	C6	119.1°	119.9°
C5	C4	H1	122.3°	119.9°
O	C8	C9	102.1°	105.3°
O	C8	C7	116.6°	110.3°
O	C8	H6	108.6°	110.3°
C9	C8	C7	114.6°	110.3°
C9	C8	H6	107.3°	110.3°
C8	C9	H16	112.9°	111.3°
C8	C9	H17	112.9°	111.0°
C8	C7	N	111.9°	109.5°
C8	C7	H4	108.9°	109.5°
C8	C7	H5	108.9°	109.5°
C7	C8	H6	107.1°	110.2°
C	C5	C6	118.6°	119.9°
C5	C	H11	119.4°	120.0°
C5	C6	N	108.3°	109.5°
C5	C6	H2	109.8°	109.5°
C5	C6	H3	109.8°	109.5°
C7	N	C6	112.0°	111.0°
N	C7	H4	108.9°	109.4°
N	C7	H5	108.8°	109.5°
C7	N	H9	108.8°	111.0°
N	C6	H2	109.8°	109.5°
N	C6	H3	109.8°	109.5°
C6	N	H9	108.9°	111.0°
H2	C6	H3	109.4°	109.5°
H4	C7	H5	109.4°	109.5°
H7	C10	H8	109.5°	110.8°
H13	C11	H14	109.4°	109.9°
H15	C12	H10	109.5°	110.7°
H16	C9	H17	109.5°	111.1°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O2	C12	O1	H15	119.7°	118.3°
O2	C12	O1	H10	119.7°	119.0°
O2	C12	O1	C3	0.6°	26.6°
C12	O2	C2	C3	0.1°	16.4°
C12	O2	C2	C1	179.6°	162.9°
O2	C12	H15	H10	120.7°	122.9°
O1	C12	O2	C2	0.3°	26.3°
C12	O1	C3	C2	0.7°	17.3°
C12	O1	C3	C4	178.7°	163.4°
O1	C12	H15	H10	120.8°	123.0°
O2	C2	C3	O1	0.5°	0.6°
O2	C2	C3	C1	179.5°	179.4°
O2	C2	C3	C4	178.9°	180.0°
O2	C2	C1	C	178.7°	179.6°
O2	C2	C1	H12	1.3°	0.5°
C2	O2	C12	H15	119.4°	91.4°
C2	O2	C12	H10	120.1°	145.7°
O1	C3	C2	C4	179.5°	179.4°
O1	C3	C2	C1	179.9°	180.0°
O1	C3	C4	C5	179.0°	179.8°
O1	C3	C4	H1	1.0°	0.5°
C3	O1	C12	H15	119.1°	91.7°
C3	O1	C12	H10	120.4°	145.6°
C3	C2	C1	C	0.8°	0.3°
C2	C3	C4	C5	0.4°	0.5°
C2	C3	C4	H1	179.6°	179.8°
C3	C2	C1	H12	179.2°	179.7°
C1	C2	C3	C4	0.6°	0.6°
C2	C1	C	H12	180.0°	179.9°
C2	C1	C	C5	0.0°	0.0°
C2	C1	C	H11	180.0°	179.9°
C3	C4	C5	H1	180.0°	179.7°
C3	C4	C5	C	1.1°	0.2°
C3	C4	C5	C6	176.2°	179.7°
C11	C10	C9	H7	119.0°	118.3°
C11	C10	C9	H8	119.0°	118.2°
C10	C11	O	H13	119.5°	119.6°
C10	C11	O	H14	119.5°	119.5°
C10	C11	O	C8	36.8°	1.7°
C11	C10	C9	C8	28.8°	34.0°
C11	C10	H7	H8	123.0°	123.5°
C10	C11	H13	H14	121.5°	120.9°
C11	C10	C9	H16	88.7°	152.0°
C11	C10	C9	H17	146.4°	83.8°
C9	C10	C11	O	3.3°	21.3°
C10	C9	C8	O	54.4°	36.3°
C10	C9	C8	H16	117.6°	117.9°
C10	C9	C8	H17	117.6°	117.8°
C10	C9	C8	C7	178.6°	155.3°
C10	C9	C8	H6	59.8°	82.7°
C9	C10	H7	H8	123.0°	123.5°
C9	C10	C11	H13	116.2°	140.9°
C9	C10	C11	H14	122.8°	98.2°
C10	C9	H16	H17	126.7°	124.2°
C11	O	C8	C9	58.2°	24.4°
C11	O	C8	C7	176.1°	143.3°
C11	O	C8	H6	55.0°	94.6°
O	C11	C10	H7	115.7°	139.6°
O	C11	C10	H8	122.2°	96.9°
O	C11	H13	H14	121.5°	120.9°
C1	C	C5	C4	0.9°	0.1°
C1	C	C5	H11	180.0°	179.9°
C1	C	C5	C6	176.4°	180.0°
C4	C5	C	C6	177.3°	179.9°
C4	C5	C6	N	61.3°	89.9°
C4	C5	C6	H2	178.9°	150.0°
C4	C5	C6	H3	58.5°	30.1°
C4	C5	C	H11	179.0°	180.0°
O	C8	C9	C7	127.0°	119.0°
O	C8	C9	H6	114.2°	119.0°
O	C8	C7	H6	121.9°	122.1°
O	C8	C7	N	30.1°	62.7°
O	C8	C7	H4	90.3°	57.2°
O	C8	C7	H5	150.4°	177.2°
C8	O	C11	H13	82.7°	117.9°
C8	O	C11	H14	156.3°	121.2°
O	C8	C9	H16	63.2°	154.2°
O	C8	C9	H17	172.0°	81.5°
C9	C8	C7	H6	118.9°	122.0°
C9	C8	C7	N	149.2°	178.6°
C9	C8	C7	H4	28.9°	58.7°
C9	C8	C7	H5	90.4°	61.4°
C8	C9	C10	H7	147.8°	152.3°
C8	C9	C10	H8	90.1°	84.2°
C8	C9	H16	H17	126.7°	124.2°
C8	C7	N	H4	120.4°	120.0°
C8	C7	N	H5	120.4°	120.1°
C8	C7	N	C6	130.8°	180.0°
C8	C7	H4	H5	118.9°	120.1°
C8	C7	N	H9	10.4°	56.1°
C7	C8	C9	H16	63.8°	86.8°
C7	C8	C9	H17	61.0°	37.5°
C	C5	C6	N	121.2°	89.9°
C	C5	C4	H1	178.9°	179.9°
C	C5	C6	H2	1.4°	30.1°
C	C5	C6	H3	118.9°	150.0°
C5	C	C1	H12	180.0°	179.9°
C5	C6	N	C7	67.9°	180.0°
C5	C6	N	H2	119.8°	120.0°
C5	C6	N	H3	119.8°	120.0°
C6	C5	C4	H1	3.8°	0.0°
C5	C6	H2	H3	120.6°	120.0°
C5	C6	N	H9	52.5°	56.1°
C6	C5	C	H11	3.6°	0.1°
C7	N	C6	H9	120.4°	123.9°
C7	N	C6	H2	51.9°	60.0°
C7	N	C6	H3	172.3°	60.0°
N	C7	H4	H5	118.9°	120.0°
N	C7	C8	H6	91.8°	59.4°
N	C6	H2	H3	120.5°	120.0°
C6	N	C7	H4	108.8°	60.0°
C6	N	C7	H5	10.4°	59.9°
H2	C6	N	H9	172.3°	63.9°
H3	C6	N	H9	67.3°	176.1°
H4	C7	C8	H6	147.8°	179.3°
H4	C7	N	H9	130.8°	176.0°
H5	C7	C8	H6	28.6°	60.7°
H5	C7	N	H9	110.0°	64.0°
H6	C8	C9	H16	177.3°	35.2°
H6	C8	C9	H17	57.8°	159.5°
H7	C10	C11	H13	124.8°	100.8°
H7	C10	C11	H14	3.8°	20.1°
H7	C10	C9	H16	30.3°	89.7°
H7	C10	C9	H17	94.6°	34.5°
H8	C10	C11	H13	2.8°	22.7°
H8	C10	C11	H14	118.2°	143.6°
H8	C10	C9	H16	152.3°	33.8°
H8	C10	C9	H17	27.4°	158.0°
H11	C	C1	H12	0.0°	0.0°

Release date:	2019-10-02
Definition date:	2019-08-28
Last modified:	2019-09-27
Release status:	REL
Processing site:	EBI
Derived from:	6SO1