68D

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O10	C9	doub	1.22Å	1.21Å
N8	C9	sing	1.35Å	1.37Å
N8	C7	sing	1.36Å	1.37Å
C9	C11	sing	1.48Å	1.44Å
C7	N6	doub	1.30Å	1.29Å
C11	C2	sing	1.39Å	1.43Å	Aromatic
C11	C5	doub	1.40Å	1.38Å	Aromatic
C1	C2	sing	1.51Å	1.47Å
N6	C5	sing	1.35Å	1.35Å
C2	C3	doub	1.34Å	1.38Å	Aromatic
C5	S4	sing	1.76Å	1.72Å	Aromatic
C3	S4	sing	1.76Å	1.71Å	Aromatic
C3	C12	sing	1.47Å	1.50Å
O24	C22	doub	1.21Å	1.23Å
C12	N14	sing	1.35Å	1.37Å
C12	O13	doub	1.22Å	1.22Å
N14	C15	sing	1.40Å	1.40Å
C22	O23	sing	1.34Å	1.25Å
C22	C21	sing	1.51Å	1.50Å
C15	C16	doub	1.39Å	1.38Å	Aromatic
C15	C20	sing	1.39Å	1.38Å	Aromatic
C16	C17	sing	1.38Å	1.38Å	Aromatic
C20	C21	sing	1.51Å	1.50Å
C20	C19	doub	1.38Å	1.38Å	Aromatic
C17	C18	doub	1.38Å	1.38Å	Aromatic
C19	C18	sing	1.38Å	1.38Å	Aromatic
C7	H1	sing	1.08Å	1.08Å
C17	H2	sing	1.08Å	1.08Å
C21	H3	sing	1.09Å	1.10Å
C21	H4	sing	1.09Å	1.10Å
C1	H5	sing	1.09Å	1.10Å
C1	H6	sing	1.09Å	1.10Å
C1	H7	sing	1.09Å	1.10Å
N8	H8	sing	0.97Å	1.00Å
N14	H9	sing	0.97Å	1.00Å
C16	H10	sing	1.08Å	1.08Å
C18	H11	sing	1.08Å	1.08Å
C19	H12	sing	1.08Å	1.08Å
O23	H13	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O10	C9	N8	121.5°	121.0°
O10	C9	C11	125.4°	120.9°
C9	N8	C7	123.0°	120.4°
N8	C9	C11	113.0°	118.1°
C9	N8	H8	118.5°	119.8°
N8	C7	N6	125.6°	122.6°
N8	C7	H1	117.2°	118.7°
C7	N8	H8	118.5°	119.8°
C9	C11	C2	129.0°	129.9°
C9	C11	C5	118.3°	117.1°
C7	N6	C5	113.6°	122.3°
N6	C7	H1	117.2°	118.7°
C2	C11	C5	112.7°	113.0°
C11	C2	C1	123.8°	122.3°
C11	C2	C3	110.2°	115.5°
C11	C5	N6	126.5°	119.5°
C11	C5	S4	112.6°	109.4°
C1	C2	C3	126.0°	122.2°
C2	C1	H5	109.5°	109.5°
C2	C1	H6	109.4°	109.5°
C2	C1	H7	109.5°	109.5°
N6	C5	S4	120.9°	131.1°
C2	C3	S4	114.1°	110.5°
C2	C3	C12	133.6°	124.8°
C5	S4	C3	90.5°	91.6°
S4	C3	C12	112.3°	124.7°
C3	C12	N14	115.1°	120.0°
C3	C12	O13	121.8°	120.0°
O24	C22	O23	121.1°	120.0°
O24	C22	C21	125.0°	120.0°
N14	C12	O13	122.9°	120.0°
C12	N14	C15	123.9°	120.0°
C12	N14	H9	118.0°	120.0°
N14	C15	C16	117.8°	120.1°
N14	C15	C20	121.2°	120.1°
C15	N14	H9	118.0°	120.0°
O23	C22	C21	113.9°	120.0°
C22	O23	H13	109.5°	117.0°
C22	C21	C20	118.4°	109.4°
C22	C21	H3	107.2°	109.5°
C22	C21	H4	107.2°	109.4°
C16	C15	C20	121.0°	119.8°
C15	C16	C17	120.5°	120.0°
C15	C16	H10	119.8°	120.0°
C15	C20	C21	123.9°	120.0°
C15	C20	C19	118.0°	119.9°
C16	C17	C18	119.0°	120.1°
C16	C17	H2	120.5°	120.0°
C17	C16	H10	119.7°	120.0°
C21	C20	C19	118.2°	120.0°
C20	C21	H3	107.2°	109.5°
C20	C21	H4	107.2°	109.5°
C20	C19	C18	121.2°	120.1°
C20	C19	H12	119.4°	120.0°
C17	C18	C19	120.3°	120.1°
C18	C17	H2	120.5°	119.9°
C17	C18	H11	119.8°	119.9°
C19	C18	H11	119.8°	119.9°
C18	C19	H12	119.4°	120.0°
H3	C21	H4	109.5°	109.5°
H5	C1	H6	109.5°	109.4°
H5	C1	H7	109.5°	109.5°
H6	C1	H7	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O10	C9	N8	C11	179.8°	179.7°
O10	C9	N8	C7	179.8°	180.0°
O10	C9	C11	C2	1.0°	0.3°
O10	C9	C11	C5	179.6°	179.8°
O10	C9	N8	H8	0.2°	0.3°
C9	N8	C7	H8	180.0°	179.7°
C9	N8	C7	N6	0.7°	0.3°
N8	C9	C11	C2	178.8°	180.0°
N8	C9	C11	C5	0.2°	0.1°
C9	N8	C7	H1	179.3°	179.7°
C7	N8	C9	C11	0.4°	0.3°
N8	C7	N6	H1	180.0°	179.9°
N8	C7	N6	C5	0.3°	0.0°
C9	C11	C2	C5	178.7°	179.9°
C9	C11	C2	C1	1.3°	0.2°
C9	C11	C5	N6	0.6°	0.2°
C9	C11	C2	C3	178.6°	179.6°
C9	C11	C5	S4	179.1°	180.0°
C11	C9	N8	H8	179.6°	180.0°
C7	N6	C5	C11	0.4°	0.3°
C7	N6	C5	S4	179.3°	180.0°
N6	C7	N8	H8	179.3°	180.0°
C11	C2	C1	C3	179.9°	179.4°
C2	C11	C5	N6	179.5°	179.7°
C2	C11	C5	S4	0.2°	0.1°
C11	C2	C3	S4	0.3°	0.6°
C11	C2	C3	C12	179.0°	179.4°
C11	C2	C1	H5	90.0°	89.3°
C11	C2	C1	H6	150.1°	30.6°
C11	C2	C1	H7	30.1°	150.6°
C5	C11	C2	C1	179.9°	179.9°
C11	C5	N6	S4	179.7°	179.7°
C5	C11	C2	C3	0.1°	0.5°
C11	C5	S4	C3	0.4°	0.2°
C1	C2	C3	S4	179.8°	180.0°
C1	C2	C3	C12	0.9°	0.0°
C2	C1	H5	H6	120.0°	120.0°
C2	C1	H5	H7	120.0°	120.1°
C2	C1	H6	H7	120.0°	120.0°
N6	C5	S4	C3	179.4°	180.0°
C5	N6	C7	H1	179.7°	180.0°
C2	C3	S4	C5	0.4°	0.5°
C2	C3	S4	C12	179.5°	180.0°
C2	C3	C12	N14	19.8°	180.0°
C2	C3	C12	O13	165.6°	0.0°
C3	C2	C1	H5	89.9°	90.0°
C3	C2	C1	H6	30.1°	150.0°
C3	C2	C1	H7	150.1°	30.0°
C5	S4	C3	C12	179.1°	179.5°
S4	C3	C12	N14	159.6°	0.0°
S4	C3	C12	O13	15.1°	180.0°
C3	C12	N14	O13	174.5°	180.0°
C3	C12	N14	C15	172.1°	175.5°
C3	C12	N14	H9	7.9°	4.5°
O24	C22	O23	C21	178.4°	180.0°
O24	C22	C21	C20	9.9°	0.0°
O24	C22	C21	H3	131.2°	120.0°
O24	C22	C21	H4	111.3°	120.0°
O24	C22	O23	H13	0.0°	0.1°
C12	N14	C15	H9	180.0°	179.9°
C12	N14	C15	C16	60.4°	34.6°
C12	N14	C15	C20	118.7°	145.1°
O13	C12	N14	C15	2.4°	4.4°
O13	C12	N14	H9	177.6°	175.5°
N14	C15	C16	C20	179.1°	179.7°
N14	C15	C16	C17	179.0°	179.7°
N14	C15	C20	C21	0.6°	0.3°
N14	C15	C20	C19	179.2°	179.7°
N14	C15	C16	H10	1.0°	0.3°
O23	C22	C21	C20	171.8°	180.0°
O23	C22	C21	H3	50.5°	60.0°
O23	C22	C21	H4	67.0°	60.0°
C22	C21	C20	C15	52.8°	85.0°
C22	C21	C20	H3	121.3°	120.0°
C22	C21	C20	H4	121.3°	119.9°
C22	C21	C20	C19	128.6°	95.0°
C22	C21	H3	H4	116.0°	120.0°
C21	C22	O23	H13	178.4°	180.0°
C15	C16	C17	H10	180.0°	180.0°
C16	C15	C20	C21	178.5°	180.0°
C16	C15	C20	C19	0.1°	0.0°
C15	C16	C17	C18	0.2°	0.1°
C15	C16	C17	H2	179.8°	180.0°
C16	C15	N14	H9	119.6°	145.3°
C20	C15	C16	C17	0.1°	0.0°
C15	C20	C21	C19	178.6°	179.9°
C15	C20	C19	C18	0.3°	0.0°
C15	C20	C21	H3	174.1°	155.0°
C15	C20	C21	H4	68.4°	34.9°
C20	C15	N14	H9	61.3°	35.0°
C20	C15	C16	H10	179.9°	180.0°
C15	C20	C19	H12	179.7°	180.0°
C16	C17	C18	H2	180.0°	179.9°
C16	C17	C18	C19	0.0°	0.1°
C16	C17	C18	H11	179.9°	180.0°
C21	C20	C19	C18	178.4°	180.0°
C20	C21	H3	H4	116.0°	120.1°
C21	C20	C19	H12	1.7°	0.1°
C20	C19	C18	C17	0.2°	0.0°
C20	C19	C18	H12	180.0°	179.9°
C19	C20	C21	H3	7.4°	25.0°
C19	C20	C21	H4	110.1°	145.0°
C20	C19	C18	H11	179.8°	180.0°
C17	C18	C19	H11	180.0°	179.9°
C18	C17	C16	H10	179.8°	179.9°
C17	C18	C19	H12	179.7°	179.9°
C19	C18	C17	H2	180.0°	180.0°
H1	C7	N8	H8	0.7°	0.0°
H2	C17	C16	H10	0.2°	0.0°
H2	C17	C18	H11	0.1°	0.1°
H5	C1	H6	H7	120.0°	120.0°
H11	C18	C19	H12	0.2°	0.0°

Release date:	2016-03-23
Definition date:	2016-02-16
Last modified:	2016-03-18
Release status:	REL
Processing site:	EBI
Derived from:	5I5Y