ED0

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
F2	C8	sing	1.40Å	1.32Å
F	C8	sing	1.40Å	1.32Å
C8	F1	sing	1.40Å	1.32Å
C8	C7	sing	1.51Å	1.50Å
C9	C7	doub	1.38Å	1.39Å	Aromatic
C9	C10	sing	1.38Å	1.38Å	Aromatic
C7	C6	sing	1.39Å	1.51Å	Aromatic
C10	C11	doub	1.38Å	1.39Å	Aromatic
C6	N2	sing	1.40Å	1.38Å
C6	C12	doub	1.39Å	1.40Å	Aromatic
N2	C5	sing	1.40Å	1.37Å
C11	C12	sing	1.38Å	1.39Å	Aromatic
C5	C13	doub	1.39Å	1.40Å	Aromatic
C5	C4	sing	1.39Å	1.51Å	Aromatic
C13	C14	sing	1.38Å	1.39Å	Aromatic
C1	C4	sing	1.51Å	1.52Å
C1	N1	sing	1.47Å	1.48Å
C4	C3	doub	1.38Å	1.46Å	Aromatic
N	C	trip	1.14Å	1.26Å
C	N1	sing	1.36Å	1.34Å
C14	C15	doub	1.38Å	1.39Å	Aromatic
N1	C2	sing	1.47Å	1.47Å
C3	C15	sing	1.39Å	1.39Å	Aromatic
C3	C2	sing	1.51Å	1.50Å
C10	H1	sing	1.08Å	1.08Å
C13	H2	sing	1.08Å	1.08Å
C15	H3	sing	1.08Å	1.08Å
C1	H6	sing	1.09Å	1.10Å
C1	H7	sing	1.09Å	1.10Å
C11	H8	sing	1.08Å	1.08Å
C12	H9	sing	1.08Å	1.08Å
C14	H10	sing	1.08Å	1.08Å
C2	H11	sing	1.09Å	1.10Å
C2	H12	sing	1.09Å	1.10Å
C9	H13	sing	1.08Å	1.08Å
N2	H14	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
F2	C8	F	108.2°	109.5°
F2	C8	F1	109.4°	109.4°
F2	C8	C7	108.0°	109.5°
F	C8	F1	110.1°	109.5°
F	C8	C7	108.6°	109.5°
F1	C8	C7	112.4°	109.4°
C8	C7	C9	113.5°	120.0°
C8	C7	C6	127.0°	120.0°
C7	C9	C10	121.5°	120.1°
C9	C7	C6	119.5°	120.0°
C7	C9	H13	119.2°	120.0°
C9	C10	C11	119.9°	120.2°
C9	C10	H1	120.1°	119.9°
C10	C9	H13	119.2°	119.9°
C7	C6	N2	124.5°	120.1°
C7	C6	C12	115.3°	119.8°
C10	C11	C12	121.0°	120.1°
C11	C10	H1	120.0°	119.9°
C10	C11	H8	119.5°	120.0°
N2	C6	C12	120.2°	120.1°
C6	N2	C5	123.8°	120.0°
C6	N2	H14	118.1°	120.0°
C6	C12	C11	122.7°	119.9°
C6	C12	H9	118.7°	120.0°
N2	C5	C13	118.1°	120.0°
N2	C5	C4	127.0°	120.0°
C5	N2	H14	118.1°	120.0°
C12	C11	H8	119.5°	119.9°
C11	C12	H9	118.7°	120.1°
C13	C5	C4	114.9°	120.0°
C5	C13	C14	124.5°	119.8°
C5	C13	H2	117.8°	120.1°
C5	C4	C1	133.7°	131.2°
C5	C4	C3	118.1°	119.9°
C13	C14	C15	122.0°	120.1°
C14	C13	H2	117.8°	120.1°
C13	C14	H10	119.0°	120.0°
C4	C1	N1	103.0°	107.7°
C1	C4	C3	108.2°	108.9°
C4	C1	H6	111.1°	109.9°
C4	C1	H7	111.1°	109.8°
C1	N1	C	125.5°	126.5°
C1	N1	C2	113.6°	106.8°
N1	C1	H6	111.1°	109.8°
N1	C1	H7	111.1°	109.8°
C4	C3	C15	122.4°	120.0°
C4	C3	C2	110.8°	108.9°
N	C	N1	117.9°	179.9°
C	N1	C2	120.8°	126.6°
C14	C15	C3	118.2°	120.2°
C14	C15	H3	120.9°	119.9°
C15	C14	H10	119.0°	120.0°
N1	C2	C3	102.3°	107.7°
N1	C2	H11	111.2°	109.8°
N1	C2	H12	111.2°	109.8°
C15	C3	C2	126.8°	131.1°
C3	C15	H3	120.9°	119.9°
C3	C2	H11	111.2°	109.8°
C3	C2	H12	111.2°	109.9°
H6	C1	H7	109.4°	109.8°
H11	C2	H12	109.5°	109.8°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
F2	C8	F	F1	119.5°	120.0°
F2	C8	F	C7	117.0°	120.1°
F2	C8	F1	C7	120.0°	120.0°
F2	C8	C7	C9	25.9°	120.0°
F2	C8	C7	C6	154.3°	60.0°
F	C8	F1	C7	121.2°	120.0°
F	C8	C7	C9	91.2°	120.0°
F	C8	C7	C6	88.6°	60.1°
F1	C8	C7	C9	146.7°	0.0°
F1	C8	C7	C6	33.5°	180.0°
C8	C7	C9	C6	179.8°	180.0°
C8	C7	C9	C10	179.8°	180.0°
C8	C7	C6	N2	0.6°	0.0°
C8	C7	C6	C12	178.9°	179.7°
C8	C7	C9	H13	0.2°	0.0°
C7	C9	C10	H13	180.0°	180.0°
C7	C9	C10	C11	0.4°	0.3°
C9	C7	C6	N2	179.1°	180.0°
C9	C7	C6	C12	0.8°	0.3°
C7	C9	C10	H1	179.6°	180.0°
C10	C9	C7	C6	0.1°	0.0°
C9	C10	C11	H1	180.0°	179.6°
C9	C10	C11	C12	0.3°	0.3°
C9	C10	C11	H8	179.7°	179.7°
C7	C6	N2	C12	178.2°	179.7°
C7	C6	N2	C5	128.3°	136.2°
C7	C6	C12	C11	1.5°	0.3°
C7	C6	C12	H9	178.5°	179.7°
C6	C7	C9	H13	179.9°	180.0°
C7	C6	N2	H14	51.8°	43.7°
C10	C11	C12	C6	1.3°	0.1°
C10	C11	C12	H8	180.0°	179.9°
C10	C11	C12	H9	178.7°	180.0°
C11	C10	C9	H13	179.6°	179.7°
C6	N2	C5	H14	180.0°	180.0°
N2	C6	C12	C11	179.9°	180.0°
C6	N2	C5	C13	14.8°	5.7°
C6	N2	C5	C4	165.8°	174.4°
N2	C6	C12	H9	0.1°	0.0°
C12	C6	N2	C5	53.5°	43.5°
C6	C12	C11	H9	180.0°	180.0°
C6	C12	C11	H8	178.7°	180.0°
C12	C6	N2	H14	126.5°	136.6°
N2	C5	C13	C4	179.5°	180.0°
N2	C5	C13	C14	179.8°	180.0°
N2	C5	C4	C1	0.1°	0.1°
N2	C5	C4	C3	179.8°	180.0°
N2	C5	C13	H2	0.2°	0.1°
C12	C11	C10	H1	179.7°	180.0°
C5	C13	C14	H2	180.0°	179.9°
C13	C5	C4	C1	179.4°	179.9°
C13	C5	C4	C3	0.3°	0.1°
C5	C13	C14	C15	0.8°	0.1°
C5	C13	C14	H10	179.2°	179.9°
C13	C5	N2	H14	165.3°	174.3°
C4	C5	C13	C14	0.7°	0.1°
C5	C4	C1	C3	179.7°	179.9°
C5	C4	C1	N1	171.5°	179.8°
C5	C4	C3	C15	0.0°	0.1°
C5	C4	C3	C2	179.7°	179.6°
C4	C5	C13	H2	179.3°	180.0°
C5	C4	C1	H6	52.5°	60.6°
C5	C4	C1	H7	69.6°	60.2°
C4	C5	N2	H14	14.2°	5.7°
C13	C14	C15	H10	180.0°	179.9°
C13	C14	C15	C3	0.4°	0.2°
C13	C14	C15	H3	179.6°	180.0°
C4	C1	N1	H6	119.0°	119.6°
C4	C1	N1	H7	119.0°	119.6°
C4	C1	N1	C	164.1°	179.7°
C4	C1	N1	C2	14.4°	0.0°
C1	C4	C3	C15	179.8°	180.0°
C1	C4	C3	C2	0.0°	0.5°
C4	C1	H6	H7	123.0°	120.9°
N1	C1	C4	C3	8.3°	0.3°
C1	N1	C	N	119.0°	171.5°
C1	N1	C	C2	178.3°	179.7°
C1	N1	C2	C3	14.2°	0.3°
N1	C1	H6	H7	123.0°	120.8°
C1	N1	C2	H11	133.1°	119.2°
C1	N1	C2	H12	104.6°	119.9°
C4	C3	C15	C14	0.0°	0.2°
C4	C3	C2	N1	8.2°	0.5°
C4	C3	C15	C2	179.7°	179.4°
C4	C3	C15	H3	179.9°	180.0°
C3	C4	C1	H6	127.2°	119.3°
C3	C4	C1	H7	110.7°	119.9°
C4	C3	C2	H11	127.0°	119.1°
C4	C3	C2	H12	110.6°	120.0°
N	C	N1	C2	59.3°	8.2°
C	N1	C2	C3	164.3°	180.0°
C	N1	C1	H6	45.1°	60.7°
C	N1	C1	H7	76.9°	60.1°
C	N1	C2	H11	45.5°	60.5°
C	N1	C2	H12	76.8°	60.4°
C14	C15	C3	H3	180.0°	179.9°
C14	C15	C3	C2	179.7°	179.5°
C15	C14	C13	H2	179.2°	180.0°
N1	C2	C3	C15	171.5°	179.9°
N1	C2	C3	H11	118.8°	119.5°
N1	C2	C3	H12	118.9°	119.6°
C2	N1	C1	H6	133.3°	119.6°
C2	N1	C1	H7	104.6°	119.6°
N1	C2	H11	H12	123.3°	120.9°
C3	C15	C14	H10	179.6°	179.9°
C15	C3	C2	H11	52.7°	60.4°
C15	C3	C2	H12	69.7°	60.5°
C2	C3	C15	H3	0.3°	0.6°
C3	C2	H11	H12	123.4°	120.9°
H1	C10	C11	H8	0.3°	0.1°
H1	C10	C9	H13	0.4°	0.0°
H2	C13	C14	H10	0.8°	0.0°
H3	C15	C14	H10	0.4°	0.0°
H8	C11	C12	H9	1.2°	0.0°

Release date:	2023-06-14
Definition date:	2021-12-06
Last modified:	2023-06-09
Release status:	REL
Processing site:	RCSB
Derived from:	7T2K