PT9

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C8	C9	doub	0.00Å	1.39Å	Aromatic
C8	C7	sing	0.00Å	1.33Å	Aromatic
C9	C10	sing	0.00Å	1.35Å	Aromatic
C7	C6	doub	0.00Å	1.41Å	Aromatic
C12	C13	doub	0.00Å	1.39Å	Aromatic
C12	C11	sing	0.00Å	1.39Å	Aromatic
C10	C11	sing	0.00Å	1.45Å
C10	N3	doub	0.00Å	1.35Å	Aromatic
C13	C14	sing	0.00Å	1.34Å	Aromatic
C11	N4	doub	0.00Å	1.37Å	Aromatic
C6	N3	sing	0.00Å	1.32Å	Aromatic
C6	N2	sing	0.00Å	1.27Å
N3	PT1	sing	0.00Å	1.96Å
N2	C5	sing	0.00Å	1.33Å
C14	C15	doub	0.00Å	1.39Å	Aromatic
N4	C15	sing	0.00Å	1.31Å	Aromatic
N4	PT1	sing	0.00Å	1.94Å
C15	N5	sing	0.00Å	1.34Å
C5	C4	sing	0.00Å	1.40Å	Aromatic
C5	N1	doub	0.00Å	1.42Å	Aromatic
PT1	N1	sing	0.00Å	2.04Å
PT1	N6	sing	0.00Å	2.05Å
C4	C3	doub	0.00Å	1.34Å	Aromatic
N1	C1	sing	0.00Å	1.36Å	Aromatic
N5	C16	sing	0.00Å	1.35Å
C3	C2	sing	0.00Å	1.40Å	Aromatic
N6	C16	doub	0.00Å	1.31Å	Aromatic
N6	C20	sing	0.00Å	1.37Å	Aromatic
C16	C17	sing	0.00Å	1.40Å	Aromatic
C1	C2	doub	0.00Å	1.35Å	Aromatic
C20	C19	doub	0.00Å	1.35Å	Aromatic
C17	C18	doub	0.00Å	1.34Å	Aromatic
C19	C18	sing	0.00Å	1.38Å	Aromatic
C2	H1	sing	0.00Å	1.08Å
C7	H2	sing	0.00Å	1.08Å
C8	H3	sing	0.00Å	1.08Å
C9	H4	sing	0.00Å	1.08Å
C1	H5	sing	0.00Å	1.08Å
C3	H6	sing	0.00Å	1.08Å
C4	H7	sing	0.00Å	1.08Å
C12	H8	sing	0.00Å	1.08Å
C13	H9	sing	0.00Å	1.08Å
C14	H10	sing	0.00Å	1.08Å
C17	H11	sing	0.00Å	1.08Å
C18	H12	sing	0.00Å	1.08Å
C19	H13	sing	0.00Å	1.08Å
C20	H14	sing	0.00Å	1.08Å
N5	H15	sing	0.00Å	1.00Å
N2	H16	sing	0.00Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C9	C8	C7	119.6°	90.0°
C8	C9	C10	120.8°	90.0°
C9	C8	H3	120.2°	90.0°
C8	C9	H4	119.6°	90.0°
C8	C7	C6	117.7°	90.0°
C8	C7	H2	121.2°	90.0°
C7	C8	H3	120.2°	90.0°
C9	C10	C11	123.1°	90.0°
C9	C10	N3	120.3°	90.0°
C10	C9	H4	119.6°	90.0°
C7	C6	N3	122.5°	90.0°
C7	C6	N2	107.9°	90.0°
C6	C7	H2	121.1°	90.0°
C13	C12	C11	116.3°	90.0°
C12	C13	C14	120.0°	90.0°
C13	C12	H8	121.9°	90.0°
C12	C13	H9	120.0°	90.0°
C12	C11	C10	121.9°	90.0°
C12	C11	N4	122.5°	90.0°
C11	C12	H8	121.9°	90.0°
C11	C10	N3	116.7°	90.0°
C10	C11	N4	115.6°	90.0°
C10	N3	C6	119.0°	90.0°
C10	N3	PT1	110.9°	90.0°
C13	C14	C15	121.4°	90.0°
C14	C13	H9	120.0°	90.0°
C13	C14	H10	119.3°	90.0°
C11	N4	C15	119.6°	90.0°
C11	N4	PT1	111.7°	90.0°
N3	C6	N2	129.6°	90.0°
C6	N3	PT1	130.1°	90.0°
C6	N2	C5	119.8°	90.0°
C6	N2	H16	120.1°	90.0°
N3	PT1	N4	85.2°	90.0°
N3	PT1	N1	85.2°	90.0°
N3	PT1	N6	171.5°	90.0°
N2	C5	C4	108.3°	90.0°
N2	C5	N1	127.6°	90.0°
C5	N2	H16	120.1°	90.0°
C14	C15	N4	120.2°	90.0°
C14	C15	N5	116.3°	90.0°
C15	C14	H10	119.3°	90.0°
C15	N4	PT1	128.7°	90.0°
N4	C15	N5	123.5°	90.0°
N4	PT1	N1	164.6°	90.0°
N4	PT1	N6	89.0°	90.0°
C15	N5	C16	129.5°	90.0°
C15	N5	H15	115.2°	90.0°
C4	C5	N1	124.0°	90.0°
C5	C4	C3	116.9°	90.0°
C5	C4	H7	121.6°	90.0°
C5	N1	PT1	124.5°	90.0°
C5	N1	C1	114.1°	90.0°
N1	PT1	N6	101.7°	90.0°
PT1	N1	C1	121.4°	90.0°
PT1	N6	C16	126.0°	90.0°
PT1	N6	C20	117.8°	90.0°
C4	C3	C2	121.8°	90.0°
C4	C3	H6	119.1°	90.0°
C3	C4	H7	121.6°	90.0°
N1	C1	C2	124.3°	90.0°
N1	C1	H5	117.8°	90.0°
N5	C16	N6	122.6°	90.0°
N5	C16	C17	113.4°	90.0°
C16	N5	H15	115.3°	90.0°
C3	C2	C1	118.9°	90.0°
C3	C2	H1	120.6°	90.0°
C2	C3	H6	119.1°	90.0°
C16	N6	C20	116.2°	90.0°
N6	C16	C17	124.0°	90.0°
N6	C20	C19	122.5°	90.0°
N6	C20	H14	118.8°	90.0°
C16	C17	C18	119.0°	90.0°
C16	C17	H11	120.5°	90.0°
C1	C2	H1	120.6°	90.0°
C2	C1	H5	117.8°	90.0°
C20	C19	C18	120.0°	90.0°
C20	C19	H13	120.0°	90.0°
C19	C20	H14	118.8°	90.0°
C17	C18	C19	118.3°	90.0°
C18	C17	H11	120.5°	90.0°
C17	C18	H12	120.8°	90.0°
C19	C18	H12	120.8°	90.0°
C18	C19	H13	120.0°	90.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C9	C8	C7	H3	180.0°	90.0°
C8	C9	C10	H4	180.0°	90.0°
C9	C8	C7	C6	0.8°	90.0°
C8	C9	C10	C11	179.8°	90.0°
C8	C9	C10	N3	0.3°	90.0°
C9	C8	C7	H2	179.2°	90.0°
C7	C8	C9	C10	0.9°	90.0°
C8	C7	C6	H2	180.0°	90.0°
C8	C7	C6	N3	0.1°	90.0°
C8	C7	C6	N2	178.5°	90.0°
C7	C8	C9	H4	179.1°	90.0°
C9	C10	C11	C12	0.4°	90.0°
C9	C10	C11	N3	180.0°	90.0°
C9	C10	C11	N4	179.9°	90.0°
C9	C10	N3	C6	0.4°	90.0°
C9	C10	N3	PT1	179.8°	90.0°
C10	C9	C8	H3	179.1°	90.0°
C7	C6	N3	C10	0.5°	90.0°
C7	C6	N3	N2	178.1°	90.0°
C7	C6	N3	PT1	179.8°	90.0°
C7	C6	N2	C5	162.1°	90.0°
C6	C7	C8	H3	179.2°	90.0°
C7	C6	N2	H16	17.9°	90.0°
C13	C12	C11	H8	180.0°	90.0°
C13	C12	C11	C10	179.9°	90.0°
C12	C13	C14	H9	180.0°	90.0°
C13	C12	C11	N4	0.4°	90.0°
C12	C13	C14	C15	1.0°	90.0°
C12	C13	C14	H10	179.0°	90.0°
C12	C11	C10	N4	179.7°	90.0°
C12	C11	C10	N3	179.6°	90.0°
C11	C12	C13	C14	0.8°	90.0°
C12	C11	N4	C15	1.6°	90.0°
C12	C11	N4	PT1	179.3°	90.0°
C11	C12	C13	H9	179.2°	90.0°
C11	C10	N3	C6	179.5°	90.0°
C11	C10	N3	PT1	0.2°	90.0°
C10	C11	N4	C15	178.8°	90.0°
C10	C11	N4	PT1	0.3°	90.0°
C11	C10	C9	H4	0.3°	90.0°
C10	C11	C12	H8	0.1°	90.0°
N3	C10	C11	N4	0.1°	90.0°
C10	N3	C6	PT1	179.2°	90.0°
C10	N3	C6	N2	177.5°	90.0°
C10	N3	PT1	N4	0.3°	90.0°
C10	N3	PT1	N1	167.7°	90.0°
C10	N3	PT1	N6	46.8°	90.0°
N3	C10	C9	H4	179.7°	90.0°
C13	C14	C15	H10	180.0°	90.0°
C13	C14	C15	N4	0.1°	90.0°
C13	C14	C15	N5	179.5°	90.0°
C14	C13	C12	H8	179.2°	90.0°
C11	N4	PT1	N3	0.3°	90.0°
C11	N4	C15	C14	1.4°	90.0°
C11	N4	C15	PT1	178.9°	90.0°
C11	N4	C15	N5	179.3°	90.0°
C11	N4	PT1	N1	51.1°	90.0°
C11	N4	PT1	N6	174.2°	90.0°
N4	C11	C12	H8	179.6°	90.0°
N3	C6	N2	C5	16.2°	90.0°
C6	N3	PT1	N4	179.6°	90.0°
C6	N3	PT1	N1	11.6°	90.0°
C6	N3	PT1	N6	133.9°	90.0°
N3	C6	C7	H2	179.9°	90.0°
N3	C6	N2	H16	163.8°	90.0°
N2	C6	N3	PT1	1.7°	90.0°
C6	N2	C5	H16	180.0°	90.0°
C6	N2	C5	C4	163.4°	90.0°
C6	N2	C5	N1	18.9°	90.0°
N2	C6	C7	H2	1.5°	90.0°
N3	PT1	N4	C15	178.7°	90.0°
N3	PT1	N4	N1	51.4°	90.0°
N3	PT1	N4	N6	173.8°	90.0°
N3	PT1	N1	C5	8.1°	90.0°
N3	PT1	N1	N6	175.1°	90.0°
N3	PT1	N1	C1	170.0°	90.0°
N3	PT1	N6	C16	51.1°	90.0°
N3	PT1	N6	C20	128.7°	90.0°
N2	C5	C4	N1	177.8°	90.0°
N2	C5	N1	PT1	4.6°	90.0°
N2	C5	C4	C3	177.2°	90.0°
N2	C5	N1	C1	177.2°	90.0°
N2	C5	C4	H7	2.8°	90.0°
C14	C15	N4	N5	179.3°	90.0°
C14	C15	N4	PT1	179.7°	90.0°
C14	C15	N5	C16	171.6°	90.0°
C15	C14	C13	H9	179.0°	90.0°
C14	C15	N5	H15	8.3°	90.0°
C15	N4	PT1	N1	129.9°	90.0°
C15	N4	PT1	N6	4.8°	90.0°
N4	C15	N5	C16	9.0°	90.0°
N4	C15	C14	H10	179.9°	90.0°
N4	C15	N5	H15	171.0°	90.0°
PT1	N4	C15	N5	0.4°	90.0°
N4	PT1	N1	C5	59.5°	90.0°
N4	PT1	N1	N6	133.5°	90.0°
N4	PT1	N1	C1	118.6°	90.0°
N4	PT1	N6	C16	4.8°	90.0°
N4	PT1	N6	C20	175.1°	90.0°
C15	N5	C16	H15	180.0°	90.0°
C15	N5	C16	N6	8.8°	90.0°
C15	N5	C16	C17	171.2°	90.0°
N5	C15	C14	H10	0.5°	90.0°
C4	C5	N1	PT1	178.1°	90.0°
C5	C4	C3	H7	180.0°	90.0°
C4	C5	N1	C1	0.2°	90.0°
C5	C4	C3	C2	0.4°	90.0°
C5	C4	C3	H6	179.6°	90.0°
C4	C5	N2	H16	16.7°	90.0°
C5	N1	PT1	C1	178.1°	90.0°
C5	N1	PT1	N6	167.0°	90.0°
N1	C5	C4	C3	0.6°	90.0°
C5	N1	C1	C2	0.5°	90.0°
C5	N1	C1	H5	179.5°	90.0°
N1	C5	C4	H7	179.4°	90.0°
N1	C5	N2	H16	161.0°	90.0°
N1	PT1	N6	C16	164.1°	90.0°
N1	PT1	N6	C20	16.0°	90.0°
PT1	N1	C1	C2	178.8°	90.0°
PT1	N1	C1	H5	1.2°	90.0°
N6	PT1	N1	C1	14.9°	90.0°
PT1	N6	C16	N5	0.4°	90.0°
PT1	N6	C16	C20	179.8°	90.0°
PT1	N6	C16	C17	179.6°	90.0°
PT1	N6	C20	C19	179.9°	90.0°
PT1	N6	C20	H14	0.1°	90.0°
C4	C3	C2	H6	180.0°	90.0°
C4	C3	C2	C1	0.2°	90.0°
C4	C3	C2	H1	179.7°	90.0°
N1	C1	C2	C3	0.7°	90.0°
N1	C1	C2	H5	180.0°	90.0°
N1	C1	C2	H1	179.2°	90.0°
N5	C16	N6	C17	180.0°	90.0°
N5	C16	N6	C20	179.8°	90.0°
N5	C16	C17	C18	179.2°	90.0°
N5	C16	C17	H11	0.8°	90.0°
C3	C2	C1	H1	180.0°	90.0°
C3	C2	C1	H5	179.3°	90.0°
C2	C3	C4	H7	179.6°	90.0°
C16	N6	C20	C19	0.3°	90.0°
N6	C16	C17	C18	0.7°	90.0°
N6	C16	C17	H11	179.3°	90.0°
C16	N6	C20	H14	179.7°	90.0°
N6	C16	N5	H15	171.2°	90.0°
C20	N6	C16	C17	0.2°	90.0°
N6	C20	C19	H14	180.0°	90.0°
N6	C20	C19	C18	0.2°	90.0°
N6	C20	C19	H13	179.8°	90.0°
C16	C17	C18	H11	180.0°	90.0°
C16	C17	C18	C19	0.8°	90.0°
C16	C17	C18	H12	179.2°	90.0°
C17	C16	N5	H15	8.8°	90.0°
C1	C2	C3	H6	179.8°	90.0°
C20	C19	C18	C17	0.4°	90.0°
C20	C19	C18	H13	180.0°	90.0°
C20	C19	C18	H12	179.6°	90.0°
C17	C18	C19	H12	180.0°	90.0°
C17	C18	C19	H13	179.6°	90.0°
C19	C18	C17	H11	179.2°	90.0°
C18	C19	C20	H14	179.8°	90.0°
H1	C2	C1	H5	0.8°	90.0°
H1	C2	C3	H6	0.3°	90.0°
H2	C7	C8	H3	0.8°	90.0°
H3	C8	C9	H4	0.9°	90.0°
H6	C3	C4	H7	0.4°	90.0°
H8	C12	C13	H9	0.8°	90.0°
H9	C13	C14	H10	1.0°	90.0°
H11	C17	C18	H12	0.8°	90.0°
H12	C18	C19	H13	0.4°	90.0°
H13	C19	C20	H14	0.2°	90.0°

Release date:	2019-05-29
Definition date:	2017-11-28
Last modified:	2019-05-24
Release status:	REL
Processing site:	EBI
Derived from:	6F3C