UA0

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C10	C9	doub	1.38Å	1.39Å	Aromatic
C10	C11	sing	1.38Å	1.39Å	Aromatic
CL	C11	sing	1.74Å	1.53Å
C9	C8	sing	1.38Å	1.39Å	Aromatic
C11	C12	doub	1.38Å	1.39Å	Aromatic
C8	C7	doub	1.39Å	1.39Å	Aromatic
C12	C7	sing	1.39Å	1.39Å	Aromatic
C7	N2	sing	1.40Å	1.33Å
N2	C	sing	1.35Å	1.33Å
O	C	doub	1.21Å	1.23Å
C	C2	sing	1.51Å	1.53Å
C2	N	sing	1.47Å	1.47Å
N	C6	sing	1.48Å	1.47Å
N	C3	sing	1.48Å	1.47Å
C6	C5	sing	1.54Å	1.53Å
C3	C4	sing	1.55Å	1.53Å
C4	C5	sing	1.55Å	1.53Å
C4	H71	sing	1.09Å	1.10Å
C4	H72	sing	1.09Å	1.10Å
C5	H82	sing	1.09Å	1.10Å
C5	H81	sing	1.09Å	1.10Å
C6	H92	sing	1.09Å	1.10Å
C6	H91	sing	1.09Å	1.10Å
C8	H4	sing	1.08Å	1.08Å
C10	H2	sing	1.08Å	1.08Å
C2	H51	sing	1.09Å	1.10Å
C2	H52	sing	1.09Å	1.10Å
C3	H61	sing	1.09Å	1.10Å
C3	H62	sing	1.09Å	1.10Å
N2	H11	sing	0.97Å	1.00Å
C9	H3	sing	1.08Å	1.08Å
C12	H1	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C9	C10	C11	119.8°	120.1°
C10	C9	C8	119.9°	120.1°
C9	C10	H2	120.1°	119.9°
C10	C9	H3	120.0°	120.0°
C10	C11	CL	120.0°	120.0°
C10	C11	C12	120.0°	120.0°
C11	C10	H2	120.1°	120.0°
CL	C11	C12	120.0°	120.0°
C9	C8	C7	120.3°	119.9°
C9	C8	H4	119.9°	120.0°
C8	C9	H3	120.0°	119.9°
C11	C12	C7	120.2°	119.9°
C11	C12	H1	119.9°	120.0°
C8	C7	C12	119.7°	119.9°
C8	C7	N2	119.6°	120.0°
C7	C8	H4	119.9°	120.1°
C12	C7	N2	120.7°	120.1°
C7	C12	H1	119.9°	120.0°
C7	N2	C	120.0°	120.0°
C7	N2	H11	120.0°	120.0°
N2	C	O	124.6°	120.0°
N2	C	C2	114.7°	120.0°
C	N2	H11	120.0°	120.0°
O	C	C2	120.7°	120.0°
C	C2	N	109.4°	109.5°
C	C2	H51	109.5°	109.5°
C	C2	H52	109.5°	109.5°
C2	N	C6	108.8°	111.0°
C2	N	C3	109.8°	111.0°
N	C2	H51	109.5°	109.5°
N	C2	H52	109.5°	109.4°
C6	N	C3	107.1°	105.8°
N	C6	C5	104.2°	107.0°
N	C6	H92	110.8°	110.0°
N	C6	H91	110.8°	110.1°
N	C3	C4	103.4°	103.3°
N	C3	H61	111.0°	110.7°
N	C3	H62	110.9°	110.7°
C6	C5	C4	98.7°	105.1°
C6	C5	H82	112.1°	110.3°
C6	C5	H81	112.1°	110.4°
C5	C6	H92	110.7°	109.9°
C5	C6	H91	110.8°	109.9°
C3	C4	C5	98.2°	102.9°
C3	C4	H71	112.2°	110.7°
C3	C4	H72	112.2°	110.9°
C4	C3	H61	111.0°	110.7°
C4	C3	H62	111.0°	110.7°
C5	C4	H71	112.2°	110.7°
C5	C4	H72	112.2°	110.7°
C4	C5	H82	112.1°	110.3°
C4	C5	H81	112.1°	110.3°
H71	C4	H72	109.5°	110.6°
H82	C5	H81	109.5°	110.3°
H92	C6	H91	109.5°	109.9°
H51	C2	H52	109.5°	109.5°
H61	C3	H62	109.5°	110.7°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C9	C10	C11	H2	180.0°	179.7°
C9	C10	C11	CL	179.2°	180.0°
C10	C9	C8	H3	180.0°	180.0°
C9	C10	C11	C12	0.3°	0.3°
C10	C9	C8	C7	0.5°	0.0°
C10	C9	C8	H4	179.5°	180.0°
C10	C11	CL	C12	179.5°	179.8°
C11	C10	C9	C8	0.6°	0.3°
C10	C11	C12	C7	0.1°	0.0°
C11	C10	C9	H3	179.4°	179.8°
C10	C11	C12	H1	179.9°	180.0°
CL	C11	C12	C7	179.6°	179.7°
CL	C11	C10	H2	0.8°	0.3°
CL	C11	C12	H1	0.4°	0.2°
C9	C8	C7	H4	180.0°	180.0°
C9	C8	C7	C12	0.1°	0.3°
C9	C8	C7	N2	179.3°	180.0°
C8	C9	C10	H2	179.4°	180.0°
C11	C12	C7	C8	0.2°	0.3°
C11	C12	C7	H1	180.0°	180.0°
C11	C12	C7	N2	179.6°	180.0°
C12	C11	C10	H2	179.7°	180.0°
C8	C7	C12	N2	179.4°	179.7°
C8	C7	N2	C	179.5°	35.2°
C8	C7	N2	H11	0.5°	144.9°
C7	C8	C9	H3	179.5°	180.0°
C8	C7	C12	H1	179.8°	179.7°
C12	C7	N2	C	1.1°	145.2°
C12	C7	C8	H4	179.9°	179.7°
C12	C7	N2	H11	178.9°	34.8°
C7	N2	C	H11	180.0°	179.9°
C7	N2	C	O	0.7°	4.7°
C7	N2	C	C2	179.6°	175.4°
N2	C7	C8	H4	0.7°	0.0°
N2	C7	C12	H1	0.4°	0.0°
N2	C	O	C2	179.6°	180.0°
N2	C	C2	N	102.8°	180.0°
N2	C	C2	H51	137.2°	60.0°
N2	C	C2	H52	17.2°	60.0°
O	C	C2	N	77.6°	0.0°
O	C	C2	H51	42.4°	120.0°
O	C	C2	H52	162.4°	120.0°
O	C	N2	H11	179.3°	175.4°
C	C2	N	H51	120.0°	120.0°
C	C2	N	H52	120.0°	120.0°
C	C2	N	C6	61.0°	170.0°
C	C2	N	C3	178.0°	72.6°
C	C2	H51	H52	120.1°	120.0°
C2	C	N2	H11	0.4°	4.6°
C2	N	C6	C3	118.6°	120.5°
C2	N	C6	C5	131.4°	145.9°
C2	N	C3	C4	97.8°	159.7°
C2	N	C6	H92	109.4°	26.5°
C2	N	C6	H91	12.3°	94.7°
N	C2	H51	H52	120.0°	120.0°
C2	N	C3	H61	21.2°	81.8°
C2	N	C3	H62	143.2°	41.2°
N	C6	C5	H92	119.2°	119.4°
N	C6	C5	H91	119.2°	119.5°
C6	N	C3	C4	20.2°	39.2°
N	C6	C5	C4	40.4°	1.3°
N	C6	C5	H82	77.8°	120.2°
N	C6	C5	H81	158.6°	117.7°
N	C6	H92	H91	122.4°	121.3°
C6	N	C2	H51	58.9°	50.0°
C6	N	C2	H52	179.0°	70.0°
C6	N	C3	H61	139.2°	157.7°
C6	N	C3	H62	98.9°	79.2°
C3	N	C6	C5	12.8°	25.4°
N	C3	C4	H61	119.0°	118.4°
N	C3	C4	H62	119.0°	118.5°
N	C3	C4	C5	44.8°	37.4°
N	C3	C4	H71	73.3°	80.9°
N	C3	C4	H72	162.9°	155.9°
C3	N	C6	H92	132.0°	94.0°
C3	N	C6	H91	106.3°	144.8°
C3	N	C2	H51	58.0°	167.4°
C3	N	C2	H52	62.1°	47.4°
N	C3	H61	H62	122.8°	123.1°
C6	C5	C4	C3	51.3°	21.9°
C6	C5	C4	H82	118.2°	118.9°
C6	C5	C4	H81	118.2°	119.0°
C6	C5	C4	H71	66.8°	96.4°
C6	C5	C4	H72	169.5°	140.5°
C6	C5	H82	H81	125.0°	122.2°
C5	C6	H92	H91	122.4°	121.1°
C3	C4	C5	H71	118.1°	118.3°
C3	C4	C5	H72	118.1°	118.6°
C3	C4	H71	H72	125.3°	123.4°
C3	C4	C5	H82	66.9°	97.0°
C3	C4	C5	H81	169.6°	140.9°
C4	C3	H61	H62	122.8°	123.1°
C5	C4	H71	H72	125.2°	123.1°
C4	C5	H82	H81	125.0°	122.1°
C4	C5	C6	H92	159.6°	118.1°
C4	C5	C6	H91	78.8°	120.8°
C5	C4	C3	H61	163.9°	155.9°
C5	C4	C3	H62	74.2°	81.1°
H71	C4	C5	H82	175.0°	144.7°
H71	C4	C5	H81	51.4°	22.6°
H71	C4	C3	H61	45.7°	37.5°
H71	C4	C3	H62	167.7°	160.6°
H72	C4	C5	H82	51.3°	21.6°
H72	C4	C5	H81	72.3°	100.5°
H72	C4	C3	H61	78.0°	85.7°
H72	C4	C3	H62	43.9°	37.4°
H82	C5	C6	H92	41.4°	0.8°
H82	C5	C6	H91	163.0°	120.3°
H81	C5	C6	H92	82.2°	122.9°
H81	C5	C6	H91	39.5°	1.8°
H4	C8	C9	H3	0.5°	0.0°
H2	C10	C9	H3	0.6°	0.0°

Release date:	2024-09-11
Definition date:	2023-08-31
Last modified:	2024-09-06
Release status:	REL
Processing site:	PDBE
Derived from:	8QEI