TQ0

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C16	C11	sing	1.51Å	1.42Å
C12	C11	doub	1.38Å	1.40Å	Aromatic
C12	C13	sing	1.38Å	1.40Å	Aromatic
C11	C10	sing	1.38Å	1.40Å	Aromatic
C15	C13	sing	1.51Å	1.43Å
C13	C8	doub	1.40Å	1.42Å	Aromatic
C10	C9	doub	1.38Å	1.39Å	Aromatic
C9	C8	sing	1.40Å	1.40Å	Aromatic
C8	C1	sing	1.48Å	1.42Å
O1	C1	doub	1.22Å	1.23Å
C1	C2	sing	1.48Å	1.42Å
C2	C5	doub	1.39Å	1.40Å	Aromatic
C2	C3	sing	1.40Å	1.40Å	Aromatic
C5	C6	sing	1.40Å	1.40Å	Aromatic
C3	C4	doub	1.38Å	1.39Å	Aromatic
O3	N1	doub	1.22Å	1.37Å
C6	N1	sing	1.34Å	1.34Å
C6	C7	doub	1.41Å	1.39Å	Aromatic
N1	O4	sing	1.22Å	1.42Å
C4	C7	sing	1.39Å	1.39Å	Aromatic
C4	O2	sing	1.36Å	1.35Å
C7	O5	sing	1.35Å	1.37Å
C14	O2	sing	1.43Å	1.43Å
C3	H3	sing	1.08Å	1.08Å
C5	H51	sing	1.08Å	1.08Å
C12	H12	sing	1.08Å	1.08Å
C14	H9M	sing	1.09Å	1.10Å
C14	H14	sing	1.09Å	1.10Å
C14	H9L	sing	1.09Å	1.10Å
C15	H9N	sing	1.09Å	1.10Å
C15	H9O	sing	1.09Å	1.10Å
C15	H15	sing	1.09Å	1.10Å
C16	H16	sing	1.09Å	1.10Å
C16	H9P	sing	1.09Å	1.10Å
C16	H9Q	sing	1.09Å	1.10Å
C9	H9	sing	1.08Å	1.08Å
C10	H10	sing	1.08Å	1.08Å
O5	H52	sing	0.97Å	0.95Å
O4	H1	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C16	C11	C12	120.3°	119.8°
C16	C11	C10	121.0°	119.8°
C11	C16	H16	109.5°	109.5°
C11	C16	H9P	109.5°	109.5°
C11	C16	H9Q	109.5°	109.5°
C11	C12	C13	121.3°	120.1°
C12	C11	C10	118.7°	120.4°
C11	C12	H12	119.3°	120.0°
C12	C13	C15	116.3°	120.1°
C12	C13	C8	119.6°	119.8°
C13	C12	H12	119.3°	119.9°
C11	C10	C9	119.9°	120.1°
C11	C10	H10	120.0°	119.9°
C15	C13	C8	122.9°	120.1°
C13	C15	H9N	109.5°	109.5°
C13	C15	H9O	109.5°	109.4°
C13	C15	H15	109.5°	109.5°
C13	C8	C9	116.8°	119.7°
C13	C8	C1	121.1°	120.1°
C10	C9	C8	122.3°	119.9°
C10	C9	H9	118.9°	120.0°
C9	C10	H10	120.0°	120.0°
C9	C8	C1	120.1°	120.2°
C8	C9	H9	118.8°	120.1°
C8	C1	O1	120.3°	120.0°
C8	C1	C2	120.4°	120.0°
O1	C1	C2	119.0°	120.0°
C1	C2	C5	123.6°	119.9°
C1	C2	C3	117.5°	119.9°
C5	C2	C3	118.9°	120.1°
C2	C5	C6	120.5°	119.8°
C2	C5	H51	119.8°	120.1°
C2	C3	C4	120.3°	120.4°
C2	C3	H3	119.8°	119.8°
C5	C6	N1	124.1°	120.2°
C5	C6	C7	119.5°	119.6°
C6	C5	H51	119.8°	120.1°
C3	C4	C7	120.3°	120.2°
C3	C4	O2	123.7°	119.9°
C4	C3	H3	119.8°	119.8°
O3	N1	C6	118.5°	120.0°
O3	N1	O4	123.1°	120.0°
N1	C6	C7	116.2°	120.2°
C6	N1	O4	117.2°	120.0°
C6	C7	C4	120.3°	119.9°
C6	C7	O5	119.3°	120.1°
N1	O4	H1	109.5°	117.0°
C7	C4	O2	116.1°	119.9°
C4	C7	O5	120.3°	120.1°
C4	O2	C14	117.2°	117.0°
C7	O5	H52	109.5°	114.0°
O2	C14	H9M	109.5°	109.5°
O2	C14	H14	109.5°	109.5°
O2	C14	H9L	109.5°	109.5°
H9M	C14	H14	109.5°	109.5°
H9M	C14	H9L	109.5°	109.4°
H14	C14	H9L	109.5°	109.4°
H9N	C15	H9O	109.5°	109.5°
H9N	C15	H15	109.5°	109.5°
H9O	C15	H15	109.4°	109.5°
H16	C16	H9P	109.4°	109.4°
H16	C16	H9Q	109.5°	109.5°
H9P	C16	H9Q	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C16	C11	C12	C10	179.9°	180.0°
C16	C11	C12	C13	176.9°	179.9°
C16	C11	C10	C9	180.0°	180.0°
C16	C11	C12	H12	3.1°	0.3°
C11	C16	H16	H9P	120.0°	120.0°
C11	C16	H16	H9Q	120.0°	120.1°
C11	C16	H9P	H9Q	120.0°	120.0°
C16	C11	C10	H10	0.0°	0.1°
C11	C12	C13	H12	180.0°	179.8°
C11	C12	C13	C15	177.9°	180.0°
C11	C12	C13	C8	10.4°	0.1°
C12	C11	C10	C9	0.1°	0.0°
C12	C11	C16	H16	90.0°	90.1°
C12	C11	C16	H9P	150.1°	150.0°
C12	C11	C16	H9Q	30.1°	30.0°
C12	C11	C10	H10	179.9°	179.9°
C13	C12	C11	C10	3.2°	0.0°
C12	C13	C15	C8	167.1°	179.9°
C12	C13	C8	C9	14.0°	0.1°
C12	C13	C8	C1	177.4°	179.9°
C12	C13	C15	H9N	95.6°	96.3°
C12	C13	C15	H9O	144.4°	143.7°
C12	C13	C15	H15	24.4°	23.7°
C11	C10	C9	H10	180.0°	179.9°
C11	C10	C9	C8	4.4°	0.1°
C10	C11	C12	H12	176.8°	179.7°
C10	C11	C16	H16	89.9°	89.9°
C10	C11	C16	H9P	30.0°	30.0°
C10	C11	C16	H9Q	150.1°	150.0°
C11	C10	C9	H9	175.6°	180.0°
C15	C13	C8	C9	179.4°	179.9°
C15	C13	C8	C1	15.9°	0.1°
C15	C13	C12	H12	2.1°	0.2°
C13	C15	H9N	H9O	120.0°	119.9°
C13	C15	H9N	H15	120.0°	120.0°
C13	C15	H9O	H15	120.0°	120.0°
C13	C8	C9	C10	11.2°	0.0°
C13	C8	C9	C1	163.6°	180.0°
C13	C8	C1	O1	43.3°	104.1°
C13	C8	C1	C2	142.6°	75.6°
C8	C13	C12	H12	169.6°	179.7°
C8	C13	C15	H9N	97.3°	83.6°
C8	C13	C15	H9O	22.7°	36.4°
C8	C13	C15	H15	142.6°	156.4°
C13	C8	C9	H9	168.8°	180.0°
C10	C9	C8	H9	180.0°	179.9°
C10	C9	C8	C1	174.9°	180.0°
C9	C8	C1	O1	119.6°	75.9°
C9	C8	C1	C2	54.5°	104.4°
C8	C9	C10	H10	175.6°	180.0°
C8	C1	O1	C2	174.2°	179.7°
C8	C1	C2	C5	9.1°	177.9°
C8	C1	C2	C3	172.5°	2.2°
C1	C8	C9	H9	5.2°	0.0°
O1	C1	C2	C5	176.8°	1.8°
O1	C1	C2	C3	1.7°	178.2°
C1	C2	C5	C3	178.4°	179.9°
C1	C2	C5	C6	174.6°	179.5°
C1	C2	C3	C4	177.9°	179.9°
C1	C2	C3	H3	2.1°	0.3°
C1	C2	C5	H51	5.3°	0.3°
C2	C5	C6	H51	180.0°	179.3°
C5	C2	C3	C4	0.5°	0.0°
C2	C5	C6	N1	179.3°	179.3°
C2	C5	C6	C7	5.6°	0.8°
C5	C2	C3	H3	179.5°	179.7°
C3	C2	C5	C6	3.7°	0.5°
C2	C3	C4	H3	180.0°	179.7°
C2	C3	C4	C7	0.8°	0.3°
C2	C3	C4	O2	178.4°	179.8°
C3	C2	C5	H51	176.3°	179.8°
C5	C6	N1	O3	0.3°	180.0°
C5	C6	N1	C7	173.8°	180.0°
C5	C6	N1	O4	168.3°	0.0°
C5	C6	C7	C4	4.3°	0.4°
C5	C6	C7	O5	176.2°	179.6°
C3	C4	C7	C6	1.1°	0.1°
C3	C4	C7	O2	179.2°	179.9°
C3	C4	C7	O5	179.4°	179.9°
C3	C4	O2	C14	0.6°	0.0°
O3	N1	C6	O4	168.0°	180.0°
O3	N1	C6	C7	174.1°	0.0°
O3	N1	O4	H1	0.0°	0.0°
N1	C6	C7	C4	178.4°	179.6°
N1	C6	C7	O5	2.1°	0.4°
N1	C6	C5	H51	0.8°	0.0°
C6	N1	O4	H1	167.3°	179.9°
C7	C6	N1	O4	17.9°	180.0°
C6	C7	C4	O5	179.5°	180.0°
C6	C7	C4	O2	179.7°	180.0°
C7	C6	C5	H51	174.4°	180.0°
C6	C7	O5	H52	180.0°	90.0°
C7	C4	O2	C14	178.5°	180.0°
C7	C4	C3	H3	179.2°	180.0°
C4	C7	O5	H52	0.5°	90.0°
O2	C4	C7	O5	0.2°	0.0°
O2	C4	C3	H3	1.6°	0.1°
C4	O2	C14	H9M	180.0°	180.0°
C4	O2	C14	H14	60.0°	60.0°
C4	O2	C14	H9L	60.0°	60.0°
O2	C14	H9M	H14	120.0°	120.1°
O2	C14	H9M	H9L	120.0°	120.0°
O2	C14	H14	H9L	120.0°	120.0°
H9M	C14	H14	H9L	120.0°	119.9°
H9N	C15	H9O	H15	120.0°	120.0°
H16	C16	H9P	H9Q	120.0°	120.0°
H9	C9	C10	H10	4.4°	0.1°

Release date:	2024-01-17
Definition date:	2023-01-12
Last modified:	2024-01-12
Release status:	REL
Processing site:	PDBE
Derived from:	8C86