Q9O

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	C13	sing	1.36Å	1.36Å
C13	C12	doub	1.39Å	1.39Å	Aromatic
C13	C14	sing	1.39Å	1.39Å	Aromatic
C12	C11	sing	1.38Å	1.39Å	Aromatic
C14	C15	doub	1.38Å	1.38Å	Aromatic
C7	C8	doub	1.38Å	1.38Å	Aromatic
C7	C6	sing	1.38Å	1.38Å	Aromatic
C11	O2	sing	1.36Å	1.36Å
C11	C10	doub	1.39Å	1.40Å	Aromatic
C15	C10	sing	1.39Å	1.41Å	Aromatic
C8	C9	sing	1.39Å	1.42Å	Aromatic
C10	S1	sing	1.76Å	1.78Å
C6	C5	doub	1.38Å	1.38Å	Aromatic
C9	S1	sing	1.76Å	1.78Å
C9	C4	doub	1.39Å	1.41Å	Aromatic
C5	C4	sing	1.38Å	1.40Å	Aromatic
C4	C3	sing	1.51Å	1.52Å
C3	N1	sing	1.47Å	1.47Å
C1	N1	sing	1.47Å	1.46Å
N1	C2	sing	1.47Å	1.46Å
C5	H2	sing	1.08Å	1.08Å
C6	H3	sing	1.08Å	1.08Å
C7	H4	sing	1.08Å	1.08Å
C8	H5	sing	1.08Å	1.08Å
C15	H6	sing	1.08Å	1.08Å
C1	H7	sing	1.09Å	1.10Å
C1	H8	sing	1.09Å	1.10Å
C1	H9	sing	1.09Å	1.10Å
C12	H10	sing	1.08Å	1.08Å
C14	H11	sing	1.08Å	1.08Å
C2	H12	sing	1.09Å	1.10Å
C2	H13	sing	1.09Å	1.10Å
C2	H14	sing	1.09Å	1.10Å
C3	H15	sing	1.09Å	1.10Å
C3	H16	sing	1.09Å	1.10Å
O1	H17	sing	0.97Å	0.95Å
O2	H18	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C13	C12	119.2°	120.0°
O1	C13	C14	119.5°	120.0°
C13	O1	H17	109.5°	114.0°
C12	C13	C14	121.2°	120.1°
C13	C12	C11	119.8°	120.0°
C13	C12	H10	120.1°	120.0°
C13	C14	C15	119.7°	120.1°
C13	C14	H11	120.2°	119.9°
C12	C11	O2	118.1°	120.0°
C12	C11	C10	119.4°	119.9°
C11	C12	H10	120.1°	120.0°
C14	C15	C10	119.8°	120.0°
C14	C15	H6	120.1°	120.0°
C15	C14	H11	120.2°	119.9°
C8	C7	C6	119.7°	120.1°
C7	C8	C9	120.1°	119.9°
C8	C7	H4	120.2°	120.0°
C7	C8	H5	119.9°	120.0°
C7	C6	C5	120.5°	120.2°
C7	C6	H3	119.7°	119.9°
C6	C7	H4	120.2°	119.9°
O2	C11	C10	122.5°	120.0°
C11	O2	H18	109.5°	114.0°
C11	C10	C15	120.0°	119.9°
C11	C10	S1	121.4°	120.1°
C15	C10	S1	118.5°	120.0°
C10	C15	H6	120.1°	120.0°
C8	C9	S1	120.0°	120.1°
C8	C9	C4	120.1°	119.8°
C9	C8	H5	119.9°	120.1°
C10	S1	C9	99.5°	103.0°
C6	C5	C4	121.8°	120.1°
C6	C5	H2	119.1°	119.9°
C5	C6	H3	119.8°	119.9°
S1	C9	C4	119.9°	120.1°
C9	C4	C5	117.7°	119.9°
C9	C4	C3	120.3°	120.0°
C5	C4	C3	122.0°	120.0°
C4	C5	H2	119.1°	120.0°
C4	C3	N1	117.6°	109.4°
C4	C3	H15	107.4°	109.5°
C4	C3	H16	107.4°	109.5°
C3	N1	C1	111.5°	111.0°
C3	N1	C2	110.7°	111.0°
N1	C3	H15	107.4°	109.4°
N1	C3	H16	107.4°	109.5°
C1	N1	C2	110.1°	111.0°
N1	C1	H7	109.5°	109.5°
N1	C1	H8	109.5°	109.5°
N1	C1	H9	109.5°	109.5°
N1	C2	H12	109.5°	109.5°
N1	C2	H13	109.5°	109.5°
N1	C2	H14	109.5°	109.5°
H7	C1	H8	109.5°	109.5°
H7	C1	H9	109.5°	109.4°
H8	C1	H9	109.4°	109.5°
H12	C2	H13	109.5°	109.5°
H12	C2	H14	109.4°	109.4°
H13	C2	H14	109.5°	109.4°
H15	C3	H16	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C13	C12	C14	178.4°	179.7°
O1	C13	C12	C11	179.3°	180.0°
O1	C13	C14	C15	178.6°	180.0°
O1	C13	C12	H10	0.7°	0.3°
O1	C13	C14	H11	1.4°	0.3°
C13	C12	C11	H10	180.0°	179.7°
C12	C13	C14	C15	0.2°	0.3°
C13	C12	C11	O2	179.4°	180.0°
C13	C12	C11	C10	0.3°	0.0°
C12	C13	C14	H11	179.8°	180.0°
C12	C13	O1	H17	180.0°	90.0°
C14	C13	C12	C11	0.9°	0.3°
C13	C14	C15	H11	180.0°	179.7°
C13	C14	C15	C10	1.0°	0.0°
C13	C14	C15	H6	179.0°	180.0°
C14	C13	C12	H10	179.1°	180.0°
C14	C13	O1	H17	1.5°	90.3°
C12	C11	O2	C10	179.1°	180.0°
C12	C11	C10	C15	0.9°	0.3°
C12	C11	C10	S1	177.8°	180.0°
C12	C11	O2	H18	180.0°	90.0°
C14	C15	C10	C11	1.6°	0.2°
C14	C15	C10	H6	180.0°	180.0°
C14	C15	C10	S1	178.6°	180.0°
C8	C7	C6	H4	180.0°	179.7°
C7	C8	C9	H5	180.0°	179.7°
C8	C7	C6	C5	0.3°	0.0°
C7	C8	C9	S1	179.9°	180.0°
C7	C8	C9	C4	0.5°	0.6°
C8	C7	C6	H3	179.7°	179.9°
C6	C7	C8	C9	0.5°	0.3°
C7	C6	C5	H3	180.0°	179.9°
C7	C6	C5	C4	0.8°	0.0°
C7	C6	C5	H2	179.2°	180.0°
C6	C7	C8	H5	179.5°	180.0°
O2	C11	C10	C15	178.1°	179.8°
O2	C11	C10	S1	1.2°	0.0°
O2	C11	C12	H10	0.6°	0.2°
C11	C10	C15	S1	177.0°	179.7°
C11	C10	S1	C9	97.3°	75.4°
C11	C10	C15	H6	178.4°	179.7°
C10	C11	C12	H10	179.7°	179.7°
C10	C11	O2	H18	1.0°	90.0°
C15	C10	S1	C9	79.6°	104.3°
C10	C15	C14	H11	179.0°	179.7°
C8	C9	S1	C10	17.1°	5.8°
C8	C9	S1	C4	179.4°	179.4°
C8	C9	C4	C5	1.6°	0.6°
C8	C9	C4	C3	179.8°	179.7°
C9	C8	C7	H4	179.6°	180.0°
C10	S1	C9	C4	162.3°	173.7°
S1	C10	C15	H6	1.4°	0.0°
C6	C5	C4	C9	1.7°	0.3°
C6	C5	C4	H2	180.0°	180.0°
C6	C5	C4	C3	179.7°	180.0°
C5	C6	C7	H4	179.7°	179.7°
S1	C9	C4	C5	179.1°	180.0°
S1	C9	C4	C3	0.5°	0.3°
S1	C9	C8	H5	0.1°	0.3°
C9	C4	C5	C3	178.6°	179.7°
C9	C4	C3	N1	152.5°	75.5°
C9	C4	C5	H2	178.3°	179.7°
C4	C9	C8	H5	179.5°	179.7°
C9	C4	C3	H15	31.4°	164.5°
C9	C4	C3	H16	86.3°	44.4°
C5	C4	C3	N1	28.9°	104.2°
C4	C5	C6	H3	179.2°	179.9°
C5	C4	C3	H15	150.1°	15.7°
C5	C4	C3	H16	92.2°	135.8°
C4	C3	N1	H15	121.2°	120.0°
C4	C3	N1	H16	121.1°	120.0°
C4	C3	N1	C1	63.0°	166.5°
C4	C3	N1	C2	174.0°	69.6°
C3	C4	C5	H2	0.3°	0.0°
C4	C3	H15	H16	116.3°	120.1°
C3	N1	C1	C2	123.3°	123.9°
C3	N1	C1	H7	180.0°	180.0°
C3	N1	C1	H8	60.0°	60.0°
C3	N1	C1	H9	60.0°	60.0°
C3	N1	C2	H12	180.0°	68.4°
C3	N1	C2	H13	60.0°	51.6°
C3	N1	C2	H14	60.0°	171.6°
N1	C3	H15	H16	116.3°	120.0°
N1	C1	H7	H8	120.0°	120.0°
N1	C1	H7	H9	120.0°	120.0°
N1	C1	H8	H9	120.0°	120.0°
C1	N1	C2	H12	56.2°	55.5°
C1	N1	C2	H13	63.8°	175.5°
C1	N1	C2	H14	176.2°	64.5°
C1	N1	C3	H15	58.1°	73.5°
C1	N1	C3	H16	175.8°	46.5°
C2	N1	C1	H7	56.7°	56.0°
C2	N1	C1	H8	176.7°	176.0°
C2	N1	C1	H9	63.3°	63.9°
N1	C2	H12	H13	120.0°	120.0°
N1	C2	H12	H14	120.0°	120.0°
N1	C2	H13	H14	120.0°	120.0°
C2	N1	C3	H15	64.9°	50.4°
C2	N1	C3	H16	52.8°	170.5°
H2	C5	C6	H3	0.8°	0.1°
H3	C6	C7	H4	0.3°	0.4°
H4	C7	C8	H5	0.4°	0.3°
H6	C15	C14	H11	1.0°	0.3°
H7	C1	H8	H9	120.0°	120.0°
H12	C2	H13	H14	120.0°	119.9°

Release date:	2024-04-17
Definition date:	2023-08-29
Last modified:	2024-04-12
Release status:	REL
Processing site:	PDBC
Derived from:	8W4V