96X

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C21	C19	sing	1.51Å	1.53Å
C17	C18	doub	1.35Å	1.39Å	Aromatic
C17	N16	sing	1.34Å	1.39Å	Aromatic
O20	C19	doub	1.21Å	1.19Å
C19	N12	sing	1.35Å	1.46Å
C18	N14	sing	1.37Å	1.38Å	Aromatic
N16	C15	doub	1.31Å	1.37Å	Aromatic
N12	C9	sing	1.39Å	1.45Å
N14	C15	sing	1.35Å	1.41Å	Aromatic
N14	C13	sing	1.46Å	1.46Å
C8	C9	doub	1.40Å	1.38Å	Aromatic
C8	C7	sing	1.36Å	1.38Å	Aromatic
C9	N10	sing	1.32Å	1.33Å	Aromatic
C13	C7	sing	1.51Å	1.53Å
C7	C6	doub	1.41Å	1.38Å	Aromatic
N10	C5	doub	1.34Å	1.33Å	Aromatic
C6	C5	sing	1.42Å	1.39Å	Aromatic
C6	C1	sing	1.40Å	1.39Å	Aromatic
C5	C4	sing	1.41Å	1.39Å	Aromatic
O11	C4	sing	1.36Å	1.40Å
C4	C3	doub	1.37Å	1.38Å	Aromatic
C1	C2	doub	1.36Å	1.39Å	Aromatic
C3	C2	sing	1.39Å	1.39Å	Aromatic
C1	H1	sing	1.08Å	1.08Å
C2	H2	sing	1.08Å	1.08Å
C3	H3	sing	1.08Å	1.08Å
C8	H4	sing	1.08Å	1.08Å
O11	H5	sing	0.97Å	0.95Å
N12	H6	sing	0.97Å	1.00Å
C13	H7	sing	1.09Å	1.10Å
C13	H8	sing	1.09Å	1.10Å
C15	H9	sing	1.08Å	1.08Å
C17	H10	sing	1.08Å	1.08Å
C18	H11	sing	1.08Å	1.08Å
C21	H12	sing	1.09Å	1.10Å
C21	H13	sing	1.09Å	1.10Å
C21	H14	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C21	C19	O20	119.4°	120.0°
C21	C19	N12	118.4°	120.0°
C19	C21	H12	109.5°	109.5°
C19	C21	H13	109.5°	109.5°
C19	C21	H14	109.5°	109.5°
C18	C17	N16	108.3°	108.1°
C17	C18	N14	108.1°	106.8°
C18	C17	H10	125.8°	126.0°
C17	C18	H11	126.0°	126.6°
C17	N16	C15	107.9°	109.2°
N16	C17	H10	125.9°	126.0°
O20	C19	N12	122.2°	120.0°
C19	N12	C9	126.4°	119.9°
C19	N12	H6	116.8°	120.0°
C18	N14	C15	107.4°	107.2°
C18	N14	C13	126.4°	126.4°
N14	C18	H11	126.0°	126.6°
N16	C15	N14	108.3°	108.7°
N16	C15	H9	125.9°	125.6°
N12	C9	C8	123.3°	119.2°
N12	C9	N10	117.5°	119.3°
C9	N12	H6	116.8°	120.0°
C15	N14	C13	126.2°	126.4°
N14	C15	H9	125.8°	125.7°
N14	C13	C7	103.9°	109.5°
N14	C13	H7	110.8°	109.5°
N14	C13	H8	110.8°	109.5°
C9	C8	C7	120.1°	119.8°
C8	C9	N10	119.2°	121.6°
C9	C8	H4	120.0°	120.1°
C8	C7	C13	118.0°	120.9°
C8	C7	C6	119.7°	118.2°
C7	C8	H4	120.0°	120.0°
C9	N10	C5	122.3°	121.3°
C13	C7	C6	122.3°	120.9°
C7	C13	H7	110.8°	109.5°
C7	C13	H8	110.8°	109.4°
C7	C6	C5	117.6°	119.2°
C7	C6	C1	125.1°	121.2°
N10	C5	C6	121.1°	119.9°
N10	C5	C4	116.6°	121.0°
C5	C6	C1	117.3°	119.6°
C6	C5	C4	122.4°	119.1°
C6	C1	C2	120.8°	119.8°
C6	C1	H1	119.6°	120.1°
C5	C4	O11	119.4°	120.2°
C5	C4	C3	119.6°	119.6°
O11	C4	C3	121.0°	120.2°
C4	O11	H5	109.5°	114.0°
C4	C3	C2	118.9°	121.0°
C4	C3	H3	120.6°	119.5°
C1	C2	C3	121.1°	120.9°
C2	C1	H1	119.6°	120.1°
C1	C2	H2	119.4°	119.6°
C3	C2	H2	119.4°	119.6°
C2	C3	H3	120.6°	119.5°
H7	C13	H8	109.5°	109.5°
H12	C21	H13	109.5°	109.5°
H12	C21	H14	109.4°	109.4°
H13	C21	H14	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C21	C19	O20	N12	179.7°	180.0°
C21	C19	N12	C9	179.9°	174.9°
C21	C19	N12	H6	0.1°	5.1°
C19	C21	H12	H13	120.0°	120.0°
C19	C21	H12	H14	120.0°	120.0°
C19	C21	H13	H14	120.0°	120.0°
C18	C17	N16	H10	180.0°	179.6°
C17	C18	N14	H11	180.0°	179.6°
C18	C17	N16	C15	0.7°	0.3°
C17	C18	N14	C15	0.0°	0.4°
C17	C18	N14	C13	178.4°	179.8°
N16	C17	C18	N14	0.4°	0.4°
C17	N16	C15	N14	0.7°	0.0°
C17	N16	C15	H9	179.4°	180.0°
N16	C17	C18	H11	179.6°	180.0°
O20	C19	N12	C9	0.3°	5.1°
O20	C19	N12	H6	179.7°	174.9°
O20	C19	C21	H12	0.0°	120.0°
O20	C19	C21	H13	120.0°	0.0°
O20	C19	C21	H14	120.0°	120.0°
C19	N12	C9	H6	180.0°	180.0°
C19	N12	C9	C8	16.5°	174.9°
C19	N12	C9	N10	163.7°	5.5°
N12	C19	C21	H12	179.7°	60.0°
N12	C19	C21	H13	60.2°	180.0°
N12	C19	C21	H14	59.8°	59.9°
C18	N14	C15	N16	0.4°	0.2°
C18	N14	C15	C13	178.4°	179.8°
C18	N14	C13	C7	65.0°	90.2°
C18	N14	C13	H7	175.9°	149.7°
C18	N14	C13	H8	54.1°	29.7°
C18	N14	C15	H9	179.6°	179.7°
N14	C18	C17	H10	179.6°	180.0°
N16	C15	N14	H9	180.0°	180.0°
N16	C15	N14	C13	178.8°	180.0°
C15	N16	C17	H10	179.3°	179.9°
N12	C9	C8	N10	179.7°	179.6°
N12	C9	C8	C7	179.9°	180.0°
N12	C9	N10	C5	179.2°	179.8°
N12	C9	C8	H4	0.1°	0.4°
C15	N14	C13	C7	113.1°	90.0°
C15	N14	C13	H7	6.0°	30.0°
C15	N14	C13	H8	127.8°	150.0°
C15	N14	C18	H11	180.0°	180.0°
N14	C13	C7	C8	82.0°	95.0°
N14	C13	C7	H7	119.1°	120.0°
N14	C13	C7	H8	119.1°	120.0°
N14	C13	C7	C6	96.7°	85.0°
N14	C13	H7	H8	122.6°	120.0°
C13	N14	C15	H9	1.2°	0.1°
C13	N14	C18	H11	1.6°	0.2°
C9	C8	C7	H4	180.0°	179.6°
C9	C8	C7	C13	179.5°	180.0°
C9	C8	C7	C6	0.7°	0.0°
C8	C9	N10	C5	0.5°	0.6°
C8	C9	N12	H6	163.5°	5.1°
C7	C8	C9	N10	0.2°	0.3°
C8	C7	C13	C6	178.7°	180.0°
C8	C7	C6	C5	0.7°	0.0°
C8	C7	C6	C1	180.0°	179.4°
C8	C7	C13	H7	158.9°	25.0°
C8	C7	C13	H8	37.1°	145.0°
C9	N10	C5	C6	0.5°	0.6°
C9	N10	C5	C4	179.4°	179.7°
N10	C9	C8	H4	179.8°	180.0°
N10	C9	N12	H6	16.3°	174.6°
C13	C7	C6	C5	179.4°	180.0°
C13	C7	C6	C1	1.3°	0.6°
C13	C7	C8	H4	0.5°	0.3°
C7	C13	H7	H8	122.6°	120.0°
C7	C6	C5	N10	0.1°	0.2°
C7	C6	C5	C1	179.4°	179.5°
C7	C6	C5	C4	180.0°	180.0°
C7	C6	C1	C2	179.8°	180.0°
C7	C6	C1	H1	0.2°	0.3°
C6	C7	C8	H4	179.2°	179.7°
C6	C7	C13	H7	22.4°	155.0°
C6	C7	C13	H8	144.2°	35.0°
N10	C5	C6	C4	180.0°	179.8°
N10	C5	C6	C1	179.4°	179.7°
N10	C5	C4	O11	0.5°	0.0°
N10	C5	C4	C3	179.8°	180.0°
C6	C5	C4	O11	179.5°	179.8°
C6	C5	C4	C3	0.2°	0.2°
C5	C6	C1	C2	0.5°	0.6°
C5	C6	C1	H1	179.5°	179.8°
C1	C6	C5	C4	0.6°	0.5°
C6	C1	C2	H1	180.0°	179.6°
C6	C1	C2	C3	0.0°	0.3°
C6	C1	C2	H2	180.0°	179.7°
C5	C4	O11	C3	179.7°	180.0°
C5	C4	C3	C2	0.3°	0.0°
C5	C4	C3	H3	179.8°	180.0°
C5	C4	O11	H5	180.0°	90.0°
O11	C4	C3	C2	180.0°	180.0°
O11	C4	C3	H3	0.1°	0.1°
C4	C3	C2	C1	0.4°	0.0°
C4	C3	C2	H3	180.0°	179.9°
C4	C3	C2	H2	179.7°	180.0°
C3	C4	O11	H5	0.3°	90.0°
C1	C2	C3	H2	180.0°	179.9°
C1	C2	C3	H3	179.7°	179.9°
C3	C2	C1	H1	180.0°	180.0°
H1	C1	C2	H2	0.0°	0.1°
H2	C2	C3	H3	0.3°	0.0°
H10	C17	C18	H11	0.4°	0.4°
H12	C21	H13	H14	120.0°	119.9°

Release date:	2019-01-23
Definition date:	2018-01-25
Last modified:	2019-01-18
Release status:	REL
Processing site:	PDBJ
Derived from:	5Z5V