T2K

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CL1	C16	sing	1.74Å	1.73Å
C16	C15	doub	1.38Å	1.38Å	Aromatic
C16	C17	sing	1.38Å	1.38Å	Aromatic
C15	C14	sing	1.39Å	1.38Å	Aromatic
C17	C12	doub	1.40Å	1.39Å	Aromatic
C14	CL	sing	1.74Å	1.73Å
C14	C13	doub	1.38Å	1.38Å	Aromatic
C12	C13	sing	1.40Å	1.39Å	Aromatic
C12	C11	sing	1.48Å	1.46Å
O1	C11	sing	1.35Å	1.37Å	Aromatic
O1	C3	sing	1.34Å	1.36Å	Aromatic
C11	C4	doub	1.38Å	1.36Å	Aromatic
O	C	doub	1.21Å	1.31Å
C2	C3	sing	1.51Å	1.48Å
C2	C1	sing	1.53Å	1.52Å
C3	N	doub	1.30Å	1.29Å	Aromatic
C	O2	sing	1.34Å	1.21Å
C	C1	sing	1.51Å	1.50Å
C4	N	sing	1.35Å	1.39Å	Aromatic
C4	C5	sing	1.48Å	1.47Å
C10	C5	doub	1.39Å	1.39Å	Aromatic
C10	C9	sing	1.38Å	1.39Å	Aromatic
C5	C6	sing	1.39Å	1.38Å	Aromatic
C9	C8	doub	1.38Å	1.37Å	Aromatic
C6	C7	doub	1.38Å	1.38Å	Aromatic
C8	C7	sing	1.38Å	1.37Å	Aromatic
C2	H1	sing	1.09Å	1.10Å
C2	H2	sing	1.09Å	1.10Å
O2	H3	sing	0.97Å	0.95Å
C6	H4	sing	1.08Å	1.08Å
C1	H5	sing	1.09Å	1.10Å
C1	H6	sing	1.09Å	1.10Å
C17	H7	sing	1.08Å	1.08Å
C15	H8	sing	1.08Å	1.08Å
C13	H9	sing	1.08Å	1.08Å
C10	H10	sing	1.08Å	1.08Å
C9	H11	sing	1.08Å	1.08Å
C8	H12	sing	1.08Å	1.08Å
C7	H13	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CL1	C16	C15	119.0°	119.9°
CL1	C16	C17	118.9°	119.9°
C15	C16	C17	122.1°	120.2°
C16	C15	C14	117.6°	120.3°
C16	C15	H8	121.2°	119.9°
C16	C17	C12	119.2°	119.8°
C16	C17	H7	120.4°	120.0°
C15	C14	CL	119.0°	119.9°
C15	C14	C13	122.0°	120.2°
C14	C15	H8	121.2°	119.9°
C17	C12	C13	119.8°	119.7°
C17	C12	C11	120.2°	120.1°
C12	C17	H7	120.4°	120.1°
CL	C14	C13	118.9°	119.9°
C14	C13	C12	119.3°	119.9°
C14	C13	H9	120.3°	120.1°
C13	C12	C11	120.0°	120.1°
C12	C13	H9	120.4°	120.0°
C12	C11	O1	115.5°	126.8°
C12	C11	C4	137.2°	126.8°
C11	O1	C3	104.6°	108.0°
O1	C11	C4	107.3°	106.5°
O1	C3	C2	117.8°	125.2°
O1	C3	N	114.6°	109.6°
C11	C4	N	109.3°	107.0°
C11	C4	C5	131.9°	126.4°
O	C	O2	123.6°	120.0°
O	C	C1	113.1°	120.0°
C3	C2	C1	113.3°	109.5°
C2	C3	N	127.6°	125.2°
C3	C2	H1	108.5°	109.5°
C3	C2	H2	108.5°	109.4°
C2	C1	C	113.2°	109.5°
C1	C2	H1	108.5°	109.5°
C1	C2	H2	108.5°	109.5°
C2	C1	H5	108.5°	109.5°
C2	C1	H6	108.6°	109.5°
C3	N	C4	104.3°	108.9°
O2	C	C1	123.3°	120.0°
C	O2	H3	109.5°	117.0°
C	C1	H5	108.5°	109.4°
C	C1	H6	108.5°	109.4°
N	C4	C5	118.8°	126.5°
C4	C5	C10	121.2°	120.1°
C4	C5	C6	120.0°	120.2°
C5	C10	C9	120.4°	119.8°
C10	C5	C6	118.6°	119.7°
C5	C10	H10	119.8°	120.1°
C10	C9	C8	120.3°	120.2°
C9	C10	H10	119.8°	120.1°
C10	C9	H11	119.8°	119.9°
C5	C6	C7	120.5°	119.9°
C5	C6	H4	119.8°	120.1°
C9	C8	C7	119.7°	120.3°
C8	C9	H11	119.8°	119.9°
C9	C8	H12	120.2°	119.9°
C6	C7	C8	120.5°	120.1°
C7	C6	H4	119.8°	120.1°
C6	C7	H13	119.8°	119.9°
C7	C8	H12	120.1°	119.9°
C8	C7	H13	119.8°	120.0°
H1	C2	H2	109.5°	109.5°
H5	C1	H6	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CL1	C16	C15	C17	177.7°	179.9°
CL1	C16	C15	C14	176.1°	180.0°
CL1	C16	C17	C12	176.9°	180.0°
CL1	C16	C17	H7	3.1°	0.0°
CL1	C16	C15	H8	3.9°	0.1°
C16	C15	C14	H8	180.0°	179.9°
C15	C16	C17	C12	0.8°	0.0°
C16	C15	C14	CL	179.8°	180.0°
C16	C15	C14	C13	0.9°	0.1°
C15	C16	C17	H7	179.2°	180.0°
C17	C16	C15	C14	1.6°	0.1°
C16	C17	C12	H7	180.0°	180.0°
C16	C17	C12	C13	0.7°	0.0°
C16	C17	C12	C11	177.8°	179.7°
C17	C16	C15	H8	178.4°	180.0°
C15	C14	CL	C13	179.0°	179.9°
C15	C14	C13	C12	0.6°	0.1°
C15	C14	C13	H9	179.4°	179.7°
C17	C12	C13	C14	1.4°	0.1°
C17	C12	C13	C11	178.5°	179.7°
C17	C12	C11	O1	34.6°	132.2°
C17	C12	C11	C4	142.3°	47.8°
C17	C12	C13	H9	178.6°	179.7°
CL	C14	C13	C12	178.4°	180.0°
CL	C14	C15	H8	0.2°	0.0°
CL	C14	C13	H9	1.6°	0.2°
C14	C13	C12	H9	180.0°	179.8°
C14	C13	C12	C11	177.1°	179.8°
C13	C14	C15	H8	179.1°	179.9°
C13	C12	C11	O1	143.9°	47.4°
C13	C12	C11	C4	39.2°	132.5°
C13	C12	C17	H7	179.3°	180.0°
C12	C11	O1	C4	177.8°	180.0°
C12	C11	O1	C3	177.1°	179.7°
C12	C11	C4	N	176.7°	180.0°
C12	C11	C4	C5	1.5°	0.3°
C11	C12	C17	H7	2.2°	0.3°
C11	C12	C13	H9	2.9°	0.1°
C11	O1	C3	C2	178.3°	180.0°
C11	O1	C3	N	0.9°	0.5°
O1	C11	C4	N	0.4°	0.0°
O1	C11	C4	C5	178.6°	179.7°
C3	O1	C11	C4	0.7°	0.3°
O1	C3	C2	N	179.0°	179.5°
O1	C3	C2	C1	166.9°	90.5°
O1	C3	N	C4	0.6°	0.4°
O1	C3	C2	H1	72.6°	149.5°
O1	C3	C2	H2	46.3°	29.6°
C11	C4	N	C3	0.1°	0.3°
C11	C4	N	C5	178.4°	179.8°
C11	C4	C5	C10	28.0°	138.1°
C11	C4	C5	C6	156.5°	42.2°
O	C	C1	C2	40.4°	0.0°
O	C	O2	C1	179.0°	179.9°
O	C	O2	H3	0.0°	0.1°
O	C	C1	H5	161.0°	120.1°
O	C	C1	H6	80.2°	119.9°
C3	C2	C1	H1	120.5°	120.0°
C3	C2	C1	H2	120.5°	120.0°
C3	C2	C1	C	158.2°	180.0°
C2	C3	N	C4	178.4°	180.0°
C3	C2	H1	H2	118.3°	120.0°
C3	C2	C1	H5	37.6°	60.0°
C3	C2	C1	H6	81.2°	60.0°
C1	C2	C3	N	12.1°	90.0°
C2	C1	C	O2	138.7°	180.0°
C2	C1	C	H5	120.6°	120.0°
C2	C1	C	H6	120.6°	120.0°
C1	C2	H1	H2	118.3°	120.0°
C2	C1	H5	H6	118.3°	120.0°
C3	N	C4	C5	178.3°	180.0°
N	C3	C2	H1	108.4°	30.0°
N	C3	C2	H2	132.7°	150.0°
O2	C	C1	H5	18.1°	60.0°
O2	C	C1	H6	100.7°	60.0°
C	C1	C2	H1	81.3°	60.0°
C	C1	C2	H2	37.6°	60.0°
C1	C	O2	H3	179.0°	180.0°
C	C1	H5	H6	118.3°	120.0°
N	C4	C5	C10	150.0°	41.6°
N	C4	C5	C6	25.5°	138.0°
C4	C5	C10	C6	175.5°	179.6°
C4	C5	C10	C9	175.9°	180.0°
C4	C5	C6	C7	174.9°	179.9°
C4	C5	C6	H4	5.1°	0.1°
C4	C5	C10	H10	4.1°	0.1°
C5	C10	C9	H10	180.0°	179.9°
C5	C10	C9	C8	0.0°	0.1°
C10	C5	C6	C7	0.6°	0.3°
C10	C5	C6	H4	179.4°	179.7°
C5	C10	C9	H11	180.0°	180.0°
C9	C10	C5	C6	0.4°	0.3°
C10	C9	C8	H11	180.0°	179.9°
C10	C9	C8	C7	1.3°	0.2°
C10	C9	C8	H12	178.6°	180.0°
C5	C6	C7	H4	180.0°	180.0°
C5	C6	C7	C8	2.0°	0.0°
C6	C5	C10	H10	179.6°	179.8°
C5	C6	C7	H13	178.0°	180.0°
C9	C8	C7	C6	2.3°	0.3°
C9	C8	C7	H12	180.0°	179.7°
C8	C9	C10	H10	180.0°	180.0°
C9	C8	C7	H13	177.7°	179.7°
C6	C7	C8	H13	180.0°	180.0°
C6	C7	C8	H12	177.6°	180.0°
C8	C7	C6	H4	178.0°	180.0°
C7	C8	C9	H11	178.6°	179.7°
H1	C2	C1	H5	158.2°	60.0°
H1	C2	C1	H6	39.3°	180.0°
H2	C2	C1	H5	82.9°	180.0°
H2	C2	C1	H6	158.2°	60.0°
H4	C6	C7	H13	2.0°	0.0°
H10	C10	C9	H11	0.0°	0.1°
H11	C9	C8	H12	1.4°	0.0°
H12	C8	C7	H13	2.4°	0.0°

Release date:	2021-01-13
Definition date:	2020-12-13
Last modified:	2021-01-08
Release status:	REL
Processing site:	PDBE
Derived from:	7B88