QBW

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C12	C11	doub	1.38Å	1.39Å	Aromatic
C12	C13	sing	1.38Å	1.38Å	Aromatic
C11	C10	sing	1.38Å	1.39Å	Aromatic
N1	C9	sing	1.47Å	1.46Å
N1	C8	sing	1.47Å	1.47Å
C13	C14	doub	1.38Å	1.37Å	Aromatic
C10	C9	sing	1.51Å	1.51Å
C10	C15	doub	1.38Å	1.39Å	Aromatic
C8	C7	sing	1.53Å	1.52Å
C14	C15	sing	1.38Å	1.38Å	Aromatic
C5	C4	doub	1.38Å	1.39Å	Aromatic
C5	C6	sing	1.38Å	1.39Å	Aromatic
C7	C6	sing	1.51Å	1.52Å
C4	C3	sing	1.39Å	1.39Å	Aromatic
C6	C1	doub	1.38Å	1.39Å	Aromatic
C3	O2	sing	1.36Å	1.36Å
C3	C2	doub	1.39Å	1.40Å	Aromatic
C1	C2	sing	1.39Å	1.39Å	Aromatic
C2	O1	sing	1.36Å	1.37Å
N1	H1	sing	1.01Å	1.00Å
C4	H3	sing	1.08Å	1.08Å
C5	H4	sing	1.08Å	1.08Å
C7	H5	sing	1.09Å	1.10Å
C7	H6	sing	1.09Å	1.10Å
C8	H7	sing	1.09Å	1.10Å
C8	H8	sing	1.09Å	1.10Å
C13	H9	sing	1.08Å	1.08Å
C15	H10	sing	1.08Å	1.08Å
C1	H11	sing	1.08Å	1.08Å
O1	H12	sing	0.97Å	0.95Å
O2	H13	sing	0.97Å	0.95Å
C9	H14	sing	1.09Å	1.10Å
C9	H15	sing	1.09Å	1.10Å
C11	H16	sing	1.08Å	1.08Å
C12	H17	sing	1.08Å	1.08Å
C14	H18	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C11	C12	C13	120.2°	120.0°
C12	C11	C10	120.6°	120.0°
C12	C11	H16	119.7°	120.0°
C11	C12	H17	119.9°	120.0°
C12	C13	C14	119.8°	120.0°
C12	C13	H9	120.1°	120.0°
C13	C12	H17	119.9°	120.0°
C11	C10	C9	120.8°	120.0°
C11	C10	C15	118.4°	120.0°
C10	C11	H16	119.7°	120.0°
C9	N1	C8	112.1°	111.0°
N1	C9	C10	112.7°	109.5°
C9	N1	H1	108.8°	111.0°
N1	C9	H14	108.7°	109.6°
N1	C9	H15	108.7°	109.5°
N1	C8	C7	114.1°	109.5°
C8	N1	H1	108.8°	111.0°
N1	C8	H7	108.3°	109.5°
N1	C8	H8	108.3°	109.4°
C13	C14	C15	120.3°	120.0°
C14	C13	H9	120.1°	120.0°
C13	C14	H18	119.9°	120.0°
C9	C10	C15	120.8°	120.0°
C10	C9	H14	108.7°	109.4°
C10	C9	H15	108.7°	109.4°
C10	C15	C14	120.7°	120.0°
C10	C15	H10	119.6°	119.9°
C8	C7	C6	117.7°	109.5°
C8	C7	H5	107.4°	109.5°
C8	C7	H6	107.4°	109.5°
C7	C8	H7	108.3°	109.5°
C7	C8	H8	108.3°	109.5°
C14	C15	H10	119.6°	120.0°
C15	C14	H18	119.8°	120.0°
C4	C5	C6	121.4°	120.2°
C5	C4	C3	119.8°	120.0°
C5	C4	H3	120.1°	120.0°
C4	C5	H4	119.3°	119.9°
C5	C6	C7	123.0°	119.9°
C5	C6	C1	118.0°	120.1°
C6	C5	H4	119.3°	120.0°
C7	C6	C1	118.8°	120.0°
C6	C7	H5	107.4°	109.5°
C6	C7	H6	107.4°	109.5°
C4	C3	O2	121.1°	120.1°
C4	C3	C2	119.5°	119.8°
C3	C4	H3	120.1°	120.0°
C6	C1	C2	121.5°	120.0°
C6	C1	H11	119.2°	119.9°
O2	C3	C2	119.4°	120.1°
C3	O2	H13	109.5°	114.0°
C3	C2	C1	119.7°	119.9°
C3	C2	O1	119.7°	120.1°
C1	C2	O1	120.5°	120.1°
C2	C1	H11	119.3°	120.1°
C2	O1	H12	109.5°	114.0°
H5	C7	H6	109.4°	109.5°
H7	C8	H8	109.5°	109.5°
H14	C9	H15	109.4°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C11	C12	C13	H17	180.0°	179.9°
C12	C11	C10	H16	180.0°	180.0°
C11	C12	C13	C14	0.3°	0.4°
C12	C11	C10	C9	178.1°	180.0°
C12	C11	C10	C15	0.5°	0.2°
C11	C12	C13	H9	179.6°	180.0°
C13	C12	C11	C10	0.4°	0.1°
C12	C13	C14	H9	180.0°	179.6°
C12	C13	C14	C15	0.4°	0.4°
C13	C12	C11	H16	179.6°	180.0°
C12	C13	C14	H18	179.6°	180.0°
C11	C10	C9	N1	32.2°	89.7°
C11	C10	C9	C15	178.5°	179.8°
C11	C10	C15	C14	0.6°	0.2°
C11	C10	C15	H10	179.4°	179.7°
C11	C10	C9	H14	152.7°	150.2°
C11	C10	C9	H15	88.3°	30.3°
C10	C11	C12	H17	179.6°	180.0°
C9	N1	C8	H1	120.4°	123.9°
N1	C9	C10	H14	120.5°	120.1°
N1	C9	C10	H15	120.5°	120.0°
N1	C9	C10	C15	149.2°	90.0°
C9	N1	C8	C7	103.7°	180.0°
C9	N1	C8	H7	16.9°	60.0°
C9	N1	C8	H8	135.6°	59.9°
N1	C9	H14	H15	118.5°	120.0°
C8	N1	C9	C10	79.7°	180.0°
N1	C8	C7	H7	120.7°	120.0°
N1	C8	C7	H8	120.7°	120.0°
N1	C8	C7	C6	47.7°	180.0°
N1	C8	C7	H5	168.9°	60.0°
N1	C8	C7	H6	73.5°	60.0°
N1	C8	H7	H8	117.9°	119.9°
C8	N1	C9	H14	40.8°	60.0°
C8	N1	C9	H15	159.8°	60.0°
C13	C14	C15	C10	0.5°	0.1°
C13	C14	C15	H18	180.0°	179.7°
C13	C14	C15	H10	179.5°	180.0°
C14	C13	C12	H17	179.6°	179.7°
C9	C10	C15	C14	178.0°	180.0°
C10	C9	N1	H1	40.7°	56.1°
C9	C10	C15	H10	2.0°	0.0°
C10	C9	H14	H15	118.5°	119.9°
C9	C10	C11	H16	1.9°	0.0°
C10	C15	C14	H10	180.0°	179.9°
C15	C10	C9	H14	28.8°	30.0°
C15	C10	C9	H15	90.2°	149.9°
C15	C10	C11	H16	179.5°	179.8°
C10	C15	C14	H18	179.5°	179.8°
C8	C7	C6	C5	50.5°	90.0°
C8	C7	C6	H5	121.2°	120.0°
C8	C7	C6	H6	121.2°	120.0°
C8	C7	C6	C1	134.1°	90.0°
C7	C8	N1	H1	135.9°	56.0°
C8	C7	H5	H6	116.3°	120.0°
C7	C8	H7	H8	117.9°	120.0°
C15	C14	C13	H9	179.6°	180.0°
C4	C5	C6	H4	180.0°	180.0°
C4	C5	C6	C7	177.8°	180.0°
C5	C4	C3	H3	180.0°	179.7°
C4	C5	C6	C1	2.3°	0.0°
C5	C4	C3	O2	179.9°	179.7°
C5	C4	C3	C2	0.2°	0.0°
C5	C6	C7	C1	175.4°	180.0°
C6	C5	C4	C3	1.4°	0.0°
C5	C6	C1	C2	2.1°	0.0°
C6	C5	C4	H3	178.6°	179.7°
C5	C6	C7	H5	171.7°	150.0°
C5	C6	C7	H6	70.7°	30.0°
C5	C6	C1	H11	177.9°	179.9°
C7	C6	C1	C2	177.8°	180.0°
C7	C6	C5	H4	2.2°	0.0°
C6	C7	H5	H6	116.3°	120.1°
C6	C7	C8	H7	73.0°	60.0°
C6	C7	C8	H8	168.4°	60.0°
C7	C6	C1	H11	2.2°	0.1°
C4	C3	O2	C2	179.7°	179.7°
C4	C3	C2	C1	0.0°	0.0°
C4	C3	C2	O1	179.7°	180.0°
C3	C4	C5	H4	178.6°	180.0°
C4	C3	O2	H13	180.0°	90.0°
C6	C1	C2	C3	1.0°	0.0°
C6	C1	C2	H11	180.0°	179.9°
C6	C1	C2	O1	178.8°	180.0°
C1	C6	C5	H4	177.7°	180.0°
C1	C6	C7	H5	12.9°	30.0°
C1	C6	C7	H6	104.7°	150.0°
O2	C3	C2	C1	179.7°	179.7°
O2	C3	C2	O1	0.0°	0.3°
O2	C3	C4	H3	0.1°	0.0°
C3	C2	C1	O1	179.7°	180.0°
C2	C3	C4	H3	179.8°	179.7°
C3	C2	C1	H11	179.0°	179.9°
C3	C2	O1	H12	180.0°	90.0°
C2	C3	O2	H13	0.3°	90.2°
C1	C2	O1	H12	0.3°	90.0°
O1	C2	C1	H11	1.2°	0.1°
H1	N1	C8	H7	103.4°	176.0°
H1	N1	C8	H8	15.2°	64.0°
H1	N1	C9	H14	161.2°	63.9°
H1	N1	C9	H15	79.8°	176.1°
H3	C4	C5	H4	1.4°	0.2°
H5	C7	C8	H7	48.2°	60.0°
H5	C7	C8	H8	70.4°	180.0°
H6	C7	C8	H7	165.9°	180.0°
H6	C7	C8	H8	47.2°	60.0°
H9	C13	C12	H17	0.4°	0.1°
H9	C13	C14	H18	0.4°	0.3°
H10	C15	C14	H18	0.6°	0.3°
H16	C11	C12	H17	0.4°	0.0°

Release date:	2020-12-02
Definition date:	2020-06-03
Last modified:	2020-11-27
Release status:	REL
Processing site:	PDBE
Derived from:	6Z82