RQQ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	C6	doub	1.22Å	1.23Å
C6	C4	sing	1.48Å	1.50Å
C6	N	sing	1.35Å	1.34Å
C4	C3	sing	1.41Å	1.40Å	Aromatic
C4	C5	doub	1.38Å	1.38Å	Aromatic
C3	C2	doub	1.36Å	1.36Å	Aromatic
C2	C1	sing	1.41Å	1.41Å	Aromatic
C5	C	sing	1.40Å	1.41Å	Aromatic
C	N2	doub	1.34Å	1.37Å	Aromatic
C	C1	sing	1.42Å	1.41Å	Aromatic
N2	C16	sing	1.31Å	1.32Å	Aromatic
C16	C15	doub	1.40Å	1.39Å	Aromatic
C15	N1	sing	1.31Å	1.32Å	Aromatic
N1	C1	doub	1.34Å	1.37Å	Aromatic
N	C7	sing	1.47Å	1.46Å
C7	C8	sing	1.51Å	1.51Å
C8	C14	sing	1.38Å	1.39Å	Aromatic
C8	C9	doub	1.38Å	1.39Å	Aromatic
C14	C13	doub	1.38Å	1.38Å	Aromatic
C13	C11	sing	1.39Å	1.39Å	Aromatic
C11	O	sing	1.36Å	1.38Å
C11	C10	doub	1.39Å	1.39Å	Aromatic
O	C12	sing	1.43Å	1.43Å
C10	C9	sing	1.38Å	1.38Å	Aromatic
N	H	sing	0.97Å	1.00Å
C3	H3	sing	1.08Å	1.08Å
C5	H5	sing	1.08Å	1.08Å
C2	H2	sing	1.08Å	1.08Å
C16	H16	sing	1.08Å	1.08Å
C15	H15	sing	1.08Å	1.08Å
C7	H71C	sing	1.09Å	1.10Å
C7	H72C	sing	1.09Å	1.10Å
C14	H14	sing	1.08Å	1.08Å
C9	H9	sing	1.08Å	1.08Å
C13	H13	sing	1.08Å	1.08Å
C10	H10	sing	1.08Å	1.08Å
C12	H121	sing	1.09Å	1.10Å
C12	H122	sing	1.09Å	1.10Å
C12	H123	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C6	C4	120.9°	120.0°
O1	C6	N	122.3°	120.0°
C4	C6	N	116.8°	120.0°
C6	C4	C3	118.8°	119.7°
C6	C4	C5	121.3°	119.8°
C6	N	C7	123.0°	120.0°
C6	N	H	118.5°	120.0°
C3	C4	C5	119.9°	120.5°
C4	C3	C2	121.0°	120.8°
C4	C3	H3	119.5°	119.6°
C4	C5	C	120.1°	119.5°
C4	C5	H5	120.0°	120.2°
C3	C2	C1	120.6°	120.1°
C2	C3	H3	119.5°	119.5°
C3	C2	H2	119.7°	120.0°
C2	C1	C	118.9°	119.6°
C2	C1	N1	120.1°	120.9°
C1	C2	H2	119.7°	120.0°
C5	C	N2	119.4°	121.0°
C5	C	C1	119.6°	119.4°
C	C5	H5	119.9°	120.2°
N2	C	C1	121.0°	119.6°
C	N2	C16	116.3°	119.7°
C	C1	N1	121.0°	119.5°
N2	C16	C15	122.7°	120.7°
N2	C16	H16	118.7°	119.6°
C16	C15	N1	122.7°	120.7°
C15	C16	H16	118.7°	119.6°
C16	C15	H15	118.6°	119.7°
C15	N1	C1	116.3°	119.8°
N1	C15	H15	118.6°	119.7°
N	C7	C8	113.4°	109.5°
C7	N	H	118.5°	120.0°
N	C7	H71C	108.4°	109.4°
N	C7	H72C	108.5°	109.5°
C7	C8	C14	120.8°	119.9°
C7	C8	C9	120.9°	119.9°
C8	C7	H71C	108.5°	109.5°
C8	C7	H72C	108.5°	109.5°
C14	C8	C9	118.3°	120.1°
C8	C14	C13	121.3°	120.1°
C8	C14	H14	119.4°	120.0°
C8	C9	C10	121.3°	120.1°
C8	C9	H9	119.4°	120.0°
C14	C13	C11	119.6°	119.9°
C13	C14	H14	119.4°	119.9°
C14	C13	H13	120.2°	120.1°
C13	C11	O	127.7°	120.1°
C13	C11	C10	119.7°	119.9°
C11	C13	H13	120.2°	120.0°
O	C11	C10	112.6°	120.0°
C11	O	C12	118.5°	117.0°
C11	C10	C9	119.8°	119.9°
C11	C10	H10	120.1°	120.0°
O	C12	H121	109.5°	109.4°
O	C12	H122	109.5°	109.5°
O	C12	H123	109.5°	109.5°
C10	C9	H9	119.3°	120.0°
C9	C10	H10	120.1°	120.1°
H71C	C7	H72C	109.5°	109.5°
H121	C12	H122	109.5°	109.5°
H121	C12	H123	109.5°	109.4°
H122	C12	H123	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C6	C4	N	179.7°	179.7°
O1	C6	C4	C3	3.2°	179.9°
O1	C6	C4	C5	175.2°	0.2°
O1	C6	N	C7	8.8°	0.0°
O1	C6	N	H	171.2°	179.9°
C6	C4	C3	C5	178.4°	179.7°
C6	C4	C3	C2	177.3°	180.0°
C6	C4	C5	C	177.0°	180.0°
C4	C6	N	C7	170.9°	179.7°
C4	C6	N	H	9.2°	0.3°
C6	C4	C3	H3	2.7°	0.1°
C6	C4	C5	H5	3.0°	0.0°
N	C6	C4	C3	176.4°	0.3°
N	C6	C4	C5	5.2°	180.0°
C6	N	C7	H	180.0°	179.9°
C6	N	C7	C8	111.4°	180.0°
C6	N	C7	H71C	128.0°	60.0°
C6	N	C7	H72C	9.2°	59.9°
C4	C3	C2	H3	180.0°	179.9°
C4	C3	C2	C1	0.1°	0.0°
C3	C4	C5	C	1.4°	0.3°
C3	C4	C5	H5	178.6°	179.7°
C4	C3	C2	H2	179.9°	179.9°
C5	C4	C3	C2	1.1°	0.3°
C4	C5	C	H5	180.0°	179.9°
C4	C5	C	N2	177.7°	180.0°
C4	C5	C	C1	0.6°	0.0°
C5	C4	C3	H3	178.9°	179.8°
C3	C2	C1	H2	180.0°	180.0°
C3	C2	C1	C	0.6°	0.3°
C3	C2	C1	N1	177.8°	180.0°
C2	C1	C	C5	0.4°	0.3°
C2	C1	C	N2	178.6°	179.8°
C2	C1	C	N1	178.4°	179.7°
C2	C1	N1	C15	178.7°	179.7°
C1	C2	C3	H3	179.9°	179.9°
C5	C	N2	C1	178.3°	179.9°
C5	C	N2	C16	178.3°	180.0°
C5	C	C1	N1	178.1°	179.9°
C	N2	C16	C15	0.3°	0.1°
N2	C	C1	N1	0.2°	0.0°
N2	C	C5	H5	2.3°	0.1°
C	N2	C16	H16	179.7°	180.0°
C1	C	N2	C16	0.1°	0.1°
C	C1	N1	C15	0.2°	0.0°
C1	C	C5	H5	179.4°	180.0°
C	C1	C2	H2	179.4°	179.7°
N2	C16	C15	H16	180.0°	180.0°
N2	C16	C15	N1	0.2°	0.0°
N2	C16	C15	H15	179.7°	180.0°
C16	C15	N1	H15	180.0°	179.9°
C16	C15	N1	C1	0.0°	0.0°
N1	C15	C16	H16	179.7°	180.0°
N1	C1	C2	H2	2.2°	0.0°
C1	N1	C15	H15	180.0°	179.9°
N	C7	C8	H71C	120.6°	119.9°
N	C7	C8	H72C	120.6°	120.0°
N	C7	C8	C14	132.3°	89.9°
N	C7	C8	C9	46.7°	90.3°
N	C7	H71C	H72C	118.2°	120.0°
C7	C8	C14	C9	179.0°	179.7°
C7	C8	C14	C13	177.5°	180.0°
C7	C8	C9	C10	177.8°	179.7°
C8	C7	N	H	68.6°	0.1°
C8	C7	H71C	H72C	118.2°	120.1°
C7	C8	C14	H14	2.4°	0.0°
C7	C8	C9	H9	2.2°	0.0°
C8	C14	C13	H14	180.0°	180.0°
C8	C14	C13	C11	0.2°	0.0°
C14	C8	C9	C10	1.2°	0.5°
C14	C8	C7	H71C	11.7°	30.0°
C14	C8	C7	H72C	107.2°	150.0°
C14	C8	C9	H9	178.8°	179.8°
C8	C14	C13	H13	179.8°	180.0°
C9	C8	C14	C13	1.4°	0.3°
C8	C9	C10	C11	0.3°	0.5°
C8	C9	C10	H9	180.0°	179.7°
C9	C8	C7	H71C	167.2°	149.8°
C9	C8	C7	H72C	73.9°	29.7°
C9	C8	C14	H14	178.6°	179.7°
C8	C9	C10	H10	179.7°	179.7°
C14	C13	C11	H13	180.0°	180.0°
C14	C13	C11	O	177.0°	180.0°
C14	C13	C11	C10	1.2°	0.0°
C13	C11	O	C10	178.3°	180.0°
C13	C11	O	C12	1.2°	180.0°
C13	C11	C10	C9	1.5°	0.3°
C11	C13	C14	H14	179.8°	180.0°
C13	C11	C10	H10	178.5°	180.0°
O	C11	C10	C9	177.0°	179.7°
O	C11	C13	H13	3.0°	0.0°
O	C11	C10	H10	3.0°	0.0°
C11	O	C12	H121	180.0°	180.0°
C11	O	C12	H122	60.0°	60.0°
C11	O	C12	H123	60.0°	60.1°
C10	C11	O	C12	179.5°	0.0°
C11	C10	C9	H10	180.0°	179.7°
C11	C10	C9	H9	179.7°	179.7°
C10	C11	C13	H13	178.8°	180.0°
O	C12	H121	H122	120.0°	120.0°
O	C12	H121	H123	120.0°	120.0°
O	C12	H122	H123	120.0°	120.1°
H	N	C7	H71C	52.0°	120.0°
H	N	C7	H72C	170.8°	120.0°
H3	C3	C2	H2	0.1°	0.0°
H16	C16	C15	H15	0.3°	0.1°
H14	C14	C13	H13	0.2°	0.0°
H9	C9	C10	H10	0.3°	0.0°
H121	C12	H122	H123	120.0°	120.0°

Release date:	2013-06-26
Definition date:	2012-10-05
Last modified:	2014-09-05
Release status:	REL
Processing site:	EBI
Derived from:	4BDK