MT8

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	O1	sing	1.43Å	1.37Å
C1	C2	sing	1.53Å	1.52Å
C1	C6	sing	1.53Å	1.54Å
C1	C20	sing	1.51Å	1.54Å
C2	C3	sing	1.53Å	1.52Å
C3	N7	sing	1.47Å	1.48Å
N7	C8	sing	1.34Å	1.37Å
N7	C15	sing	1.40Å	1.49Å
C8	O8	doub	1.21Å	1.23Å
C8	C9	sing	1.50Å	1.50Å
C9	C10	sing	1.53Å	1.50Å
C10	C11	sing	1.51Å	1.51Å
C11	C12	doub	1.38Å	1.40Å	Aromatic
C11	C15	sing	1.39Å	1.41Å	Aromatic
C12	C13	sing	1.38Å	1.39Å	Aromatic
C13	C14	doub	1.38Å	1.39Å	Aromatic
C14	C20	sing	1.38Å	1.39Å	Aromatic
C15	C20	doub	1.39Å	1.42Å	Aromatic
O1	HO1	sing	0.97Å	0.95Å
C2	H2	sing	1.09Å	1.10Å
C2	H2A	sing	1.09Å	1.10Å
C3	H3	sing	1.09Å	1.10Å
C3	H3A	sing	1.09Å	1.10Å
C6	H6	sing	1.09Å	1.10Å
C6	H6A	sing	1.09Å	1.10Å
C6	H6B	sing	1.09Å	1.10Å
C9	H9	sing	1.09Å	1.10Å
C9	H9A	sing	1.09Å	1.10Å
C10	H10	sing	1.09Å	1.10Å
C10	H10A	sing	1.09Å	1.10Å
C12	H12	sing	1.08Å	1.08Å
C13	H13	sing	1.08Å	1.08Å
C14	H14	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C1	C2	105.8°	109.2°
O1	C1	C6	106.8°	109.2°
O1	C1	C20	108.7°	109.3°
C1	O1	HO1	109.5°	114.0°
C2	C1	C6	111.8°	109.3°
C2	C1	C20	111.4°	110.6°
C1	C2	C3	112.3°	108.7°
C1	C2	H2	108.8°	109.6°
C1	C2	H2A	108.8°	109.5°
C6	C1	C20	111.9°	109.2°
C1	C6	H6	109.5°	109.5°
C1	C6	H6A	109.5°	109.5°
C1	C6	H6B	109.5°	109.5°
C1	C20	C14	120.1°	118.8°
C1	C20	C15	119.8°	121.5°
C2	C3	N7	111.8°	107.8°
C3	C2	H2	108.7°	109.6°
C3	C2	H2A	108.7°	109.6°
C2	C3	H3	108.9°	109.7°
C2	C3	H3A	108.9°	109.8°
C3	N7	C8	121.0°	119.7°
C3	N7	C15	115.0°	119.3°
N7	C3	H3	108.9°	109.8°
N7	C3	H3A	108.9°	109.8°
C8	N7	C15	123.9°	120.9°
N7	C8	O8	123.3°	119.5°
N7	C8	C9	117.0°	120.9°
N7	C15	C11	118.0°	119.7°
N7	C15	C20	123.0°	120.5°
O8	C8	C9	119.7°	119.6°
C8	C9	C10	115.5°	109.9°
C8	C9	H9	108.0°	109.4°
C8	C9	H9A	107.9°	109.5°
C9	C10	C11	113.6°	110.0°
C10	C9	H9	107.9°	109.4°
C10	C9	H9A	108.0°	109.4°
C9	C10	H10	108.4°	109.4°
C9	C10	H10A	108.4°	109.4°
C10	C11	C12	121.0°	119.5°
C10	C11	C15	119.6°	120.4°
C11	C10	H10	108.4°	109.4°
C11	C10	H10A	108.4°	109.4°
C12	C11	C15	119.3°	120.1°
C11	C12	C13	121.1°	120.0°
C11	C12	H12	119.5°	120.0°
C11	C15	C20	119.0°	119.8°
C12	C13	C14	120.4°	120.0°
C13	C12	H12	119.5°	120.0°
C12	C13	H13	119.8°	120.0°
C13	C14	C20	120.1°	120.4°
C14	C13	H13	119.8°	120.0°
C13	C14	H14	120.0°	119.8°
C14	C20	C15	120.1°	119.7°
C20	C14	H14	120.0°	119.9°
H2	C2	H2A	109.5°	109.7°
H3	C3	H3A	109.5°	109.9°
H6	C6	H6A	109.5°	109.5°
H6	C6	H6B	109.5°	109.4°
H6A	C6	H6B	109.4°	109.5°
H9	C9	H9A	109.5°	109.3°
H10	C10	H10A	109.5°	109.3°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C1	C2	C6	115.9°	119.4°
O1	C1	C2	C20	118.0°	120.3°
O1	C1	C6	C20	118.9°	119.5°
O1	C1	C2	C3	70.1°	68.7°
O1	C1	C20	C14	82.5°	81.3°
O1	C1	C20	C15	97.6°	99.0°
O1	C1	C2	H2	50.4°	51.2°
O1	C1	C2	H2A	169.5°	171.6°
O1	C1	C6	H6	180.0°	60.0°
O1	C1	C6	H6A	60.0°	180.0°
O1	C1	C6	H6B	60.0°	60.0°
C2	C1	C6	C20	125.8°	121.1°
C1	C2	C3	H2	120.4°	119.9°
C1	C2	C3	H2A	120.4°	119.7°
C1	C2	C3	N7	60.5°	62.9°
C2	C1	C20	C14	161.3°	158.5°
C2	C1	C20	C15	18.7°	21.2°
C2	C1	O1	HO1	180.0°	60.0°
C1	C2	H2	H2A	118.7°	120.3°
C1	C2	C3	H3	59.8°	56.7°
C1	C2	C3	H3A	179.1°	177.5°
C2	C1	C6	H6	64.7°	179.4°
C2	C1	C6	H6A	55.3°	60.6°
C2	C1	C6	H6B	175.3°	59.4°
C6	C1	C2	C3	174.0°	171.9°
C6	C1	C20	C14	35.3°	38.2°
C6	C1	C20	C15	144.6°	141.5°
C6	C1	O1	HO1	60.7°	59.4°
C6	C1	C2	H2	65.6°	68.3°
C6	C1	C2	H2A	53.6°	52.2°
C1	C6	H6	H6A	120.0°	120.0°
C1	C6	H6	H6B	120.0°	120.0°
C1	C6	H6A	H6B	120.0°	120.0°
C20	C1	C2	C3	48.0°	51.6°
C1	C20	C15	N7	0.2°	0.8°
C1	C20	C15	C11	179.0°	179.4°
C1	C20	C14	C13	179.5°	179.9°
C1	C20	C14	C15	179.9°	179.7°
C20	C1	O1	HO1	60.2°	178.9°
C20	C1	C2	H2	168.4°	171.4°
C20	C1	C2	H2A	72.5°	68.1°
C20	C1	C6	H6	61.1°	59.5°
C20	C1	C6	H6A	178.9°	60.6°
C20	C1	C6	H6B	58.9°	179.4°
C1	C20	C14	H14	0.5°	0.1°
C2	C3	N7	H3	120.4°	119.5°
C2	C3	N7	H3A	120.3°	119.6°
C2	C3	N7	C8	142.5°	134.8°
C2	C3	N7	C15	40.5°	44.3°
C3	C2	H2	H2A	118.7°	120.4°
C2	C3	H3	H3A	118.9°	120.8°
C3	N7	C8	C15	176.7°	179.1°
C3	N7	C8	O8	1.8°	6.2°
C3	N7	C8	C9	178.8°	173.8°
C3	N7	C15	C11	167.8°	166.8°
C3	N7	C15	C20	11.4°	13.3°
N7	C3	C2	H2	179.0°	177.3°
N7	C3	C2	H2A	59.9°	56.8°
N7	C3	H3	H3A	118.9°	120.8°
N7	C8	O8	C9	179.3°	179.9°
N7	C8	C9	C10	30.3°	36.8°
C8	N7	C15	C11	9.0°	14.1°
C8	N7	C15	C20	171.7°	165.8°
C8	N7	C3	H3	97.1°	105.7°
C8	N7	C3	H3A	22.2°	15.2°
N7	C8	C9	H9	151.2°	156.9°
N7	C8	C9	H9A	90.6°	83.4°
C15	N7	C8	O8	174.9°	174.7°
C15	N7	C8	C9	4.5°	5.3°
N7	C15	C11	C10	4.3°	1.4°
N7	C15	C11	C12	179.9°	178.8°
N7	C15	C11	C20	179.3°	179.8°
N7	C15	C20	C14	179.7°	178.9°
C15	N7	C3	H3	79.9°	75.2°
C15	N7	C3	H3A	160.8°	163.9°
O8	C8	C9	C10	149.1°	143.3°
O8	C8	C9	H9	28.2°	23.2°
O8	C8	C9	H9A	90.0°	96.6°
C8	C9	C10	H9	120.9°	120.1°
C8	C9	C10	H9A	120.9°	120.2°
C8	C9	C10	C11	41.8°	47.3°
C8	C9	H9	H9A	117.2°	119.8°
C8	C9	C10	H10	78.8°	72.9°
C8	C9	C10	H10A	162.4°	167.5°
C9	C10	C11	H10	120.6°	120.2°
C9	C10	C11	H10A	120.6°	120.2°
C9	C10	C11	C12	155.3°	147.5°
C9	C10	C11	C15	29.1°	32.7°
C10	C9	H9	H9A	117.3°	119.8°
C9	C10	H10	H10A	118.1°	119.7°
C10	C11	C12	C15	175.6°	179.8°
C10	C11	C12	C13	175.8°	179.3°
C10	C11	C15	C20	175.0°	178.8°
C11	C10	C9	H9	162.7°	167.4°
C11	C10	C9	H9A	79.1°	72.9°
C11	C10	H10	H10A	118.1°	119.7°
C10	C11	C12	H12	4.2°	0.7°
C11	C12	C13	H12	180.0°	180.0°
C11	C12	C13	C14	0.7°	0.1°
C12	C11	C15	C20	0.6°	1.1°
C12	C11	C10	H10	84.1°	92.3°
C12	C11	C10	H10A	34.7°	27.3°
C11	C12	C13	H13	179.3°	179.9°
C15	C11	C12	C13	0.2°	0.6°
C11	C15	C20	C14	1.0°	0.9°
C15	C11	C10	H10	91.5°	87.5°
C15	C11	C10	H10A	149.7°	152.9°
C15	C11	C12	H12	179.8°	179.5°
C12	C13	C14	H13	180.0°	180.0°
C12	C13	C14	C20	0.2°	0.3°
C12	C13	C14	H14	179.7°	179.7°
C13	C14	C20	H14	180.0°	179.9°
C13	C14	C20	C15	0.6°	0.2°
C14	C13	C12	H12	179.4°	179.9°
C20	C14	C13	H13	179.7°	179.7°
C15	C20	C14	H14	179.4°	179.8°
H2	C2	C3	H3	60.6°	63.2°
H2	C2	C3	H3A	58.7°	57.7°
H2A	C2	C3	H3	179.7°	176.3°
H2A	C2	C3	H3A	60.4°	62.8°
H6	C6	H6A	H6B	120.0°	120.0°
H9	C9	C10	H10	42.1°	47.2°
H9	C9	C10	H10A	76.7°	72.5°
H9A	C9	C10	H10	160.4°	166.9°
H9A	C9	C10	H10A	41.6°	47.3°
H12	C12	C13	H13	0.6°	0.2°
H13	C13	C14	H14	0.3°	0.4°

Release date:	2013-05-22
Definition date:	2013-02-05
Last modified:	2013-05-17
Release status:	REL
Processing site:	EBI
Derived from:	3ZLW