9PS

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C18	C19	doub	1.38Å	1.39Å	Aromatic
C18	C17	sing	1.40Å	1.40Å	Aromatic
C19	C20	sing	1.39Å	1.43Å	Aromatic
C2	C3	doub	1.36Å	1.39Å	Aromatic
C2	C1	sing	1.41Å	1.38Å	Aromatic
C3	C4	sing	1.41Å	1.39Å	Aromatic
C16	C17	sing	1.47Å	1.49Å
C16	C15	doub	1.34Å	1.34Å
C17	C22	doub	1.40Å	1.40Å	Aromatic
C10	C1	doub	1.40Å	1.39Å	Aromatic
C10	C9	sing	1.36Å	1.39Å	Aromatic
C1	C6	sing	1.42Å	1.47Å	Aromatic
C20	O23	sing	1.36Å	1.38Å
C20	C21	doub	1.39Å	1.35Å	Aromatic
C4	C15	sing	1.47Å	1.49Å
C4	C5	doub	1.39Å	1.39Å	Aromatic
C9	C8	doub	1.39Å	1.40Å	Aromatic
C22	C21	sing	1.38Å	1.40Å	Aromatic
C6	C5	sing	1.40Å	1.39Å	Aromatic
C6	C7	doub	1.41Å	1.39Å	Aromatic
C21	O24	sing	1.36Å	1.37Å
C8	C7	sing	1.36Å	1.39Å	Aromatic
C2	H1	sing	1.08Å	1.08Å
C3	H2	sing	1.08Å	1.08Å
C7	H3	sing	1.08Å	1.08Å
C8	H4	sing	1.08Å	1.08Å
C9	H5	sing	1.08Å	1.08Å
C10	H6	sing	1.08Å	1.08Å
C15	H7	sing	1.08Å	1.08Å
C16	H8	sing	1.08Å	1.08Å
C19	H9	sing	1.08Å	1.08Å
C22	H10	sing	1.08Å	1.08Å
O23	H11	sing	0.97Å	0.95Å
O24	H12	sing	0.97Å	0.95Å
C18	H13	sing	1.08Å	1.08Å
C5	H14	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C19	C18	C17	120.5°	120.0°
C18	C19	C20	120.0°	120.1°
C18	C19	H9	120.0°	119.9°
C19	C18	H13	119.8°	120.0°
C18	C17	C16	120.2°	120.1°
C18	C17	C22	118.6°	119.9°
C17	C18	H13	119.7°	120.0°
C19	C20	O23	115.6°	119.9°
C19	C20	C21	119.0°	120.2°
C20	C19	H9	120.0°	119.9°
C3	C2	C1	120.4°	120.0°
C2	C3	C4	121.2°	120.8°
C3	C2	H1	119.8°	119.9°
C2	C3	H2	119.4°	119.6°
C2	C1	C10	121.8°	121.0°
C2	C1	C6	118.8°	119.7°
C1	C2	H1	119.8°	120.0°
C3	C4	C15	120.7°	119.7°
C3	C4	C5	120.0°	120.5°
C4	C3	H2	119.4°	119.6°
C17	C16	C15	121.9°	120.0°
C16	C17	C22	121.2°	120.0°
C17	C16	H8	119.0°	120.0°
C16	C15	C4	119.7°	120.0°
C16	C15	H7	120.1°	120.0°
C15	C16	H8	119.0°	120.0°
C17	C22	C21	120.9°	119.8°
C17	C22	H10	119.6°	120.1°
C1	C10	C9	119.1°	119.7°
C10	C1	C6	119.5°	119.3°
C1	C10	H6	120.4°	120.1°
C10	C9	C8	121.7°	121.0°
C10	C9	H5	119.2°	119.5°
C9	C10	H6	120.5°	120.2°
C1	C6	C5	118.9°	119.6°
C1	C6	C7	119.4°	119.4°
O23	C20	C21	125.4°	119.9°
C20	O23	H11	109.5°	114.0°
C20	C21	C22	121.1°	120.0°
C20	C21	O24	117.9°	120.0°
C15	C4	C5	119.3°	119.8°
C4	C15	H7	120.2°	120.0°
C4	C5	C6	120.6°	119.4°
C4	C5	H14	119.7°	120.3°
C9	C8	C7	120.8°	120.9°
C9	C8	H4	119.6°	119.6°
C8	C9	H5	119.1°	119.5°
C22	C21	O24	121.0°	120.0°
C21	C22	H10	119.5°	120.1°
C5	C6	C7	121.7°	121.1°
C6	C5	H14	119.7°	120.3°
C6	C7	C8	119.6°	119.6°
C6	C7	H3	120.2°	120.2°
C21	O24	H12	109.5°	113.9°
C8	C7	H3	120.2°	120.2°
C7	C8	H4	119.6°	119.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C19	C18	C17	H13	180.0°	179.5°
C18	C19	C20	H9	180.0°	179.8°
C19	C18	C17	C16	178.7°	180.0°
C19	C18	C17	C22	0.3°	0.5°
C18	C19	C20	O23	178.4°	179.8°
C18	C19	C20	C21	0.0°	0.2°
C17	C18	C19	C20	0.0°	0.5°
C18	C17	C16	C22	179.0°	179.5°
C18	C17	C16	C15	163.6°	0.0°
C18	C17	C22	C21	0.6°	0.2°
C18	C17	C16	H8	16.4°	180.0°
C17	C18	C19	H9	179.9°	179.7°
C18	C17	C22	H10	179.4°	179.8°
C19	C20	O23	C21	178.3°	180.0°
C19	C20	C21	C22	0.3°	0.1°
C19	C20	C21	O24	178.9°	180.0°
C19	C20	O23	H11	180.0°	90.0°
C20	C19	C18	H13	180.0°	180.0°
C3	C2	C1	H1	180.0°	180.0°
C2	C3	C4	H2	180.0°	180.0°
C3	C2	C1	C10	179.9°	179.7°
C3	C2	C1	C6	0.6°	0.0°
C2	C3	C4	C15	179.0°	180.0°
C2	C3	C4	C5	2.1°	0.1°
C1	C2	C3	C4	1.5°	0.0°
C2	C1	C10	C6	179.3°	179.8°
C2	C1	C10	C9	179.8°	179.7°
C2	C1	C6	C5	0.3°	0.0°
C2	C1	C6	C7	179.8°	180.0°
C1	C2	C3	H2	178.5°	180.0°
C2	C1	C10	H6	0.2°	0.2°
C3	C4	C15	C16	9.1°	0.0°
C3	C4	C15	C5	178.9°	180.0°
C3	C4	C5	C6	1.7°	0.1°
C4	C3	C2	H1	178.5°	180.0°
C3	C4	C15	H7	170.9°	180.0°
C3	C4	C5	H14	178.3°	180.0°
C17	C16	C15	H8	180.0°	180.0°
C17	C16	C15	C4	177.3°	180.0°
C16	C17	C22	C21	178.4°	179.7°
C17	C16	C15	H7	2.7°	0.0°
C16	C17	C22	H10	1.6°	0.2°
C16	C17	C18	H13	1.3°	0.5°
C15	C16	C17	C22	15.4°	179.6°
C16	C15	C4	H7	180.0°	180.0°
C16	C15	C4	C5	172.0°	180.0°
C17	C22	C21	C20	0.7°	0.1°
C17	C22	C21	H10	180.0°	179.9°
C17	C22	C21	O24	178.5°	180.0°
C22	C17	C16	H8	164.6°	0.5°
C22	C17	C18	H13	179.7°	180.0°
C1	C10	C9	H6	180.0°	180.0°
C1	C10	C9	C8	0.6°	0.5°
C10	C1	C6	C5	179.6°	179.7°
C10	C1	C6	C7	0.9°	0.2°
C10	C1	C2	H1	0.1°	0.2°
C1	C10	C9	H5	179.4°	179.7°
C9	C10	C1	C6	0.8°	0.0°
C10	C9	C8	H5	180.0°	179.2°
C10	C9	C8	C7	0.3°	0.7°
C10	C9	C8	H4	179.7°	179.7°
C1	C6	C5	C4	0.8°	0.1°
C1	C6	C5	C7	179.5°	180.0°
C1	C6	C7	C8	0.6°	0.0°
C6	C1	C2	H1	179.4°	180.0°
C1	C6	C7	H3	179.3°	179.9°
C6	C1	C10	H6	179.2°	180.0°
C1	C6	C5	H14	179.2°	180.0°
O23	C20	C21	C22	178.0°	180.0°
O23	C20	C21	O24	2.8°	0.1°
O23	C20	C19	H9	1.6°	0.0°
C20	C21	C22	O24	179.2°	179.9°
C21	C20	C19	H9	179.9°	180.0°
C20	C21	C22	H10	179.4°	180.0°
C21	C20	O23	H11	1.6°	90.0°
C20	C21	O24	H12	180.0°	90.1°
C15	C4	C5	C6	179.4°	179.9°
C15	C4	C3	H2	1.0°	0.0°
C4	C15	C16	H8	2.7°	0.0°
C15	C4	C5	H14	0.6°	0.0°
C4	C5	C6	H14	180.0°	179.9°
C4	C5	C6	C7	179.7°	180.0°
C5	C4	C3	H2	177.9°	180.0°
C5	C4	C15	H7	8.0°	0.0°
C9	C8	C7	C6	0.4°	0.4°
C9	C8	C7	H4	180.0°	179.6°
C9	C8	C7	H3	179.6°	179.4°
C8	C9	C10	H6	179.4°	179.5°
C22	C21	O24	H12	0.8°	90.1°
C5	C6	C7	C8	179.8°	179.9°
C5	C6	C7	H3	0.2°	0.0°
C6	C7	C8	H3	180.0°	179.9°
C6	C7	C8	H4	179.6°	179.9°
C7	C6	C5	H14	0.3°	0.0°
O24	C21	C22	H10	1.4°	0.1°
C7	C8	C9	H5	179.6°	179.9°
H1	C2	C3	H2	1.5°	0.0°
H3	C7	C8	H4	0.4°	0.2°
H4	C8	C9	H5	0.4°	0.5°
H5	C9	C10	H6	0.6°	0.3°
H7	C15	C16	H8	177.3°	NaN°
H9	C19	C18	H13	0.1°	0.3°

Release date:	2022-11-23
Definition date:	2021-11-19
Last modified:	2022-11-18
Release status:	REL
Processing site:	PDBE
Derived from:	7Q9N