RCT

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C17	C18	doub	1.38Å	1.39Å	Aromatic
C17	C16	sing	1.38Å	1.39Å	Aromatic
C18	C19	sing	1.38Å	1.39Å	Aromatic
C16	C15	doub	1.38Å	1.39Å	Aromatic
C19	C14	doub	1.38Å	1.39Å	Aromatic
C15	C14	sing	1.38Å	1.40Å	Aromatic
C14	C1	sing	1.51Å	1.54Å
C1	C2	sing	1.53Å	1.54Å
C2	C3	sing	1.51Å	1.53Å
N11	N12	doub	1.29Å	1.37Å	Aromatic
N11	C10	sing	1.33Å	1.34Å	Aromatic
N12	N13	sing	1.29Å	1.33Å	Aromatic
C10	C9	doub	1.37Å	1.38Å	Aromatic
N13	C9	sing	1.37Å	1.31Å	Aromatic
C9	C4	sing	1.48Å	1.52Å
C3	C4	doub	1.39Å	1.39Å	Aromatic
C3	C8	sing	1.38Å	1.40Å	Aromatic
CL2	C8	sing	1.74Å	1.78Å
C4	C5	sing	1.40Å	1.38Å	Aromatic
C8	C7	doub	1.38Å	1.38Å	Aromatic
C5	C6	doub	1.38Å	1.38Å	Aromatic
C7	C6	sing	1.38Å	1.39Å	Aromatic
C10	H1	sing	1.08Å	1.08Å
C17	H2	sing	1.08Å	1.08Å
C1	H3	sing	1.09Å	1.10Å
C1	H4	sing	1.09Å	1.10Å
C15	H5	sing	1.08Å	1.08Å
C16	H6	sing	1.08Å	1.08Å
C18	H7	sing	1.08Å	1.08Å
C19	H8	sing	1.08Å	1.08Å
C2	H9	sing	1.09Å	1.10Å
C2	H10	sing	1.09Å	1.10Å
C5	H11	sing	1.08Å	1.08Å
C6	H12	sing	1.08Å	1.08Å
C7	H13	sing	1.08Å	1.08Å
N13	H14	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C18	C17	C16	120.0°	120.0°
C17	C18	C19	120.2°	120.0°
C18	C17	H2	120.0°	120.0°
C17	C18	H7	119.9°	120.0°
C17	C16	C15	119.6°	120.0°
C16	C17	H2	120.0°	120.0°
C17	C16	H6	120.2°	120.0°
C18	C19	C14	120.3°	120.0°
C19	C18	H7	119.9°	120.0°
C18	C19	H8	119.9°	120.0°
C16	C15	C14	120.4°	120.0°
C16	C15	H5	119.8°	120.0°
C15	C16	H6	120.2°	120.0°
C19	C14	C15	119.4°	120.0°
C19	C14	C1	120.2°	120.0°
C14	C19	H8	119.8°	120.0°
C15	C14	C1	120.4°	120.0°
C14	C15	H5	119.8°	120.0°
C14	C1	C2	117.5°	109.5°
C14	C1	H3	107.4°	109.4°
C14	C1	H4	107.4°	109.4°
C1	C2	C3	105.3°	109.5°
C2	C1	H3	107.4°	109.5°
C2	C1	H4	107.4°	109.5°
C1	C2	H9	110.5°	109.5°
C1	C2	H10	110.5°	109.5°
C2	C3	C4	120.7°	120.1°
C2	C3	C8	120.6°	120.1°
C3	C2	H9	110.5°	109.4°
C3	C2	H10	110.5°	109.5°
N12	N11	C10	109.8°	109.3°
N11	N12	N13	105.3°	110.5°
N11	C10	C9	106.0°	106.4°
N11	C10	H1	127.0°	126.8°
N12	N13	C9	111.1°	108.1°
N12	N13	H14	124.5°	125.9°
C10	C9	N13	107.8°	105.7°
C10	C9	C4	126.9°	127.1°
C9	C10	H1	127.0°	126.8°
N13	C9	C4	125.2°	127.2°
C9	N13	H14	124.4°	126.0°
C9	C4	C3	121.8°	120.1°
C9	C4	C5	117.8°	120.2°
C4	C3	C8	118.7°	119.8°
C3	C4	C5	120.4°	119.7°
C3	C8	CL2	120.3°	119.9°
C3	C8	C7	121.3°	120.1°
CL2	C8	C7	118.4°	120.0°
C4	C5	C6	120.3°	119.9°
C4	C5	H11	119.8°	120.0°
C8	C7	C6	119.1°	120.2°
C8	C7	H13	120.5°	119.9°
C5	C6	C7	120.3°	120.2°
C6	C5	H11	119.9°	120.1°
C5	C6	H12	119.8°	119.9°
C7	C6	H12	119.8°	119.9°
C6	C7	H13	120.5°	119.9°
H3	C1	H4	109.5°	109.5°
H9	C2	H10	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C18	C17	C16	H2	180.0°	179.6°
C17	C18	C19	H7	180.0°	179.7°
C18	C17	C16	C15	0.0°	0.3°
C17	C18	C19	C14	0.9°	0.0°
C18	C17	C16	H6	180.0°	179.7°
C17	C18	C19	H8	179.1°	180.0°
C16	C17	C18	C19	0.3°	0.4°
C17	C16	C15	H6	180.0°	180.0°
C17	C16	C15	C14	0.3°	0.0°
C17	C16	C15	H5	179.7°	180.0°
C16	C17	C18	H7	179.8°	180.0°
C18	C19	C14	H8	180.0°	179.9°
C18	C19	C14	C15	1.2°	0.3°
C18	C19	C14	C1	179.5°	180.0°
C19	C18	C17	H2	179.7°	180.0°
C16	C15	C14	C19	0.9°	0.3°
C16	C15	C14	H5	180.0°	179.9°
C16	C15	C14	C1	179.2°	180.0°
C15	C16	C17	H2	180.0°	179.9°
C19	C14	C15	C1	178.3°	179.7°
C19	C14	C1	C2	89.0°	90.3°
C19	C14	C1	H3	32.1°	29.7°
C19	C14	C1	H4	149.8°	149.7°
C19	C14	C15	H5	179.1°	179.7°
C14	C19	C18	H7	179.2°	179.7°
C15	C14	C1	C2	92.7°	90.0°
C15	C14	C1	H3	146.2°	150.0°
C15	C14	C1	H4	28.5°	30.0°
C14	C15	C16	H6	179.7°	180.0°
C15	C14	C19	H8	178.8°	179.6°
C14	C1	C2	H3	121.1°	120.0°
C14	C1	C2	H4	121.2°	120.0°
C14	C1	C2	C3	166.0°	178.8°
C14	C1	H3	H4	116.3°	119.9°
C1	C14	C15	H5	0.7°	0.0°
C1	C14	C19	H8	0.5°	0.1°
C14	C1	C2	H9	46.6°	58.8°
C14	C1	C2	H10	74.7°	61.2°
C1	C2	C3	H9	119.3°	120.0°
C1	C2	C3	H10	119.3°	120.0°
C1	C2	C3	C4	78.8°	84.6°
C1	C2	C3	C8	98.7°	95.1°
C2	C1	H3	H4	116.4°	120.1°
C1	C2	H9	H10	121.9°	120.0°
C2	C3	C4	C9	4.1°	0.1°
C2	C3	C4	C8	177.6°	179.7°
C2	C3	C8	CL2	2.4°	0.0°
C2	C3	C4	C5	178.8°	180.0°
C2	C3	C8	C7	178.6°	179.8°
C3	C2	C1	H3	72.9°	61.3°
C3	C2	C1	H4	44.8°	58.8°
C3	C2	H9	H10	121.9°	120.0°
N12	N11	C10	C9	1.1°	0.0°
N11	N12	N13	C9	1.3°	0.5°
N12	N11	C10	H1	178.9°	179.8°
N11	N12	N13	H14	178.7°	180.0°
C10	N11	N12	N13	0.1°	0.3°
N11	C10	C9	H1	180.0°	179.8°
N11	C10	C9	N13	1.9°	0.3°
N11	C10	C9	C4	177.8°	179.7°
N12	N13	C9	C10	2.0°	0.5°
N12	N13	C9	H14	180.0°	179.4°
N12	N13	C9	C4	178.1°	179.5°
C10	C9	N13	C4	176.0°	180.0°
C10	C9	C4	C3	145.3°	133.6°
C10	C9	C4	C5	37.6°	46.4°
C10	C9	N13	H14	178.0°	179.9°
N13	C9	C4	C3	39.4°	46.4°
N13	C9	C4	C5	137.7°	133.6°
N13	C9	C10	H1	178.1°	179.9°
C9	C4	C3	C5	177.1°	180.0°
C9	C4	C3	C8	178.3°	179.8°
C9	C4	C5	C6	177.9°	180.0°
C4	C9	C10	H1	2.1°	0.0°
C9	C4	C5	H11	2.1°	0.1°
C4	C9	N13	H14	1.9°	0.1°
C4	C3	C8	CL2	179.9°	179.7°
C4	C3	C8	C7	1.0°	0.5°
C3	C4	C5	C6	0.7°	0.0°
C4	C3	C2	H9	40.5°	155.3°
C4	C3	C2	H10	161.9°	35.4°
C3	C4	C5	H11	179.3°	180.0°
C3	C8	CL2	C7	179.1°	179.8°
C8	C3	C4	C5	1.2°	0.2°
C3	C8	C7	C6	0.2°	0.5°
C8	C3	C2	H9	141.9°	24.9°
C8	C3	C2	H10	20.6°	144.9°
C3	C8	C7	H13	179.8°	179.7°
CL2	C8	C7	C6	179.3°	179.7°
CL2	C8	C7	H13	0.7°	0.0°
C4	C5	C6	H11	180.0°	179.9°
C4	C5	C6	C7	0.1°	0.1°
C4	C5	C6	H12	179.9°	180.0°
C8	C7	C6	C5	0.4°	0.3°
C8	C7	C6	H13	180.0°	179.7°
C8	C7	C6	H12	179.6°	179.7°
C5	C6	C7	H12	180.0°	180.0°
C5	C6	C7	H13	179.7°	179.9°
C7	C6	C5	H11	179.9°	180.0°
H2	C17	C16	H6	0.0°	0.0°
H2	C17	C18	H7	0.3°	0.3°
H3	C1	C2	H9	167.7°	178.8°
H3	C1	C2	H10	46.5°	58.8°
H4	C1	C2	H9	74.5°	61.2°
H4	C1	C2	H10	164.2°	178.8°
H5	C15	C16	H6	0.3°	0.0°
H7	C18	C19	H8	0.8°	0.4°
H11	C5	C6	H12	0.1°	0.0°
H12	C6	C7	H13	0.3°	0.0°

Release date:	2022-07-06
Definition date:	2020-09-24
Last modified:	2022-08-22
Release status:	REL
Processing site:	PDBE
Derived from:	7ZV3