A1D5H

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O13	C12	sing	1.43Å	1.40Å
C12	C11	sing	1.53Å	1.53Å
C11	C10	sing	1.53Å	1.53Å
C10	C09	sing	1.53Å	1.53Å
N01	C02	sing	1.40Å	1.45Å
C03	C02	doub	1.39Å	1.39Å	Aromatic
C03	C04	sing	1.38Å	1.38Å	Aromatic
C09	O08	sing	1.45Å	1.40Å
O08	C07	sing	1.35Å	1.40Å
C02	C16	sing	1.39Å	1.38Å	Aromatic
C04	C05	doub	1.39Å	1.38Å	Aromatic
C07	O14	doub	1.21Å	1.18Å
C07	N06	sing	1.35Å	1.44Å
C16	C15	doub	1.38Å	1.38Å	Aromatic
C05	C15	sing	1.39Å	1.38Å	Aromatic
C05	N06	sing	1.40Å	1.44Å
C09	H1	sing	1.09Å	1.10Å
C09	H2	sing	1.09Å	1.10Å
C10	H3	sing	1.09Å	1.10Å
C10	H4	sing	1.09Å	1.10Å
C03	H5	sing	1.08Å	1.08Å
C04	H6	sing	1.08Å	1.08Å
C11	H7	sing	1.09Å	1.10Å
C11	H8	sing	1.09Å	1.10Å
C12	H9	sing	1.09Å	1.10Å
C12	H10	sing	1.09Å	1.10Å
C15	H11	sing	1.08Å	1.08Å
C16	H12	sing	1.08Å	1.08Å
N01	H13	sing	0.97Å	1.00Å
N01	H14	sing	0.97Å	1.00Å
N06	H15	sing	0.97Å	1.00Å
O13	H16	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O13	C12	C11	108.9°	109.5°
O13	C12	H9	109.6°	109.5°
O13	C12	H10	109.6°	109.4°
C12	O13	H16	109.5°	114.0°
C12	C11	C10	112.3°	109.5°
C12	C11	H7	108.8°	109.5°
C12	C11	H8	108.8°	109.4°
C11	C12	H9	109.6°	109.5°
C11	C12	H10	109.6°	109.4°
C11	C10	C09	113.5°	109.5°
C11	C10	H3	108.5°	109.5°
C11	C10	H4	108.4°	109.5°
C10	C11	H7	108.8°	109.5°
C10	C11	H8	108.7°	109.5°
C10	C09	O08	108.6°	109.4°
C10	C09	H1	109.7°	109.5°
C10	C09	H2	109.7°	109.5°
C09	C10	H3	108.4°	109.5°
C09	C10	H4	108.5°	109.4°
N01	C02	C03	119.8°	120.1°
N01	C02	C16	119.7°	120.0°
C02	N01	H13	109.5°	120.0°
C02	N01	H14	109.5°	119.9°
C02	C03	C04	119.8°	120.0°
C03	C02	C16	120.5°	120.0°
C02	C03	H5	120.1°	120.0°
C03	C04	C05	119.4°	120.0°
C04	C03	H5	120.1°	120.0°
C03	C04	H6	120.3°	120.0°
C09	O08	C07	116.0°	116.9°
O08	C09	H1	109.7°	109.5°
O08	C09	H2	109.7°	109.5°
O08	C07	O14	120.5°	120.0°
O08	C07	N06	120.4°	120.0°
C02	C16	C15	119.8°	120.0°
C02	C16	H12	120.1°	120.0°
C04	C05	C15	121.0°	120.0°
C04	C05	N06	119.7°	120.0°
C05	C04	H6	120.3°	120.0°
O14	C07	N06	119.0°	120.0°
C07	N06	C05	113.3°	120.0°
C07	N06	H15	123.3°	120.0°
C16	C15	C05	119.5°	120.0°
C16	C15	H11	120.3°	120.0°
C15	C16	H12	120.1°	120.0°
C15	C05	N06	119.3°	120.0°
C05	C15	H11	120.3°	120.0°
C05	N06	H15	123.3°	120.0°
H1	C09	H2	109.5°	109.5°
H3	C10	H4	109.5°	109.4°
H7	C11	H8	109.5°	109.4°
H9	C12	H10	109.5°	109.5°
H13	N01	H14	109.5°	120.1°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O13	C12	C11	H9	119.9°	120.0°
O13	C12	C11	H10	119.9°	119.9°
O13	C12	C11	C10	172.2°	180.0°
O13	C12	C11	H7	51.8°	60.0°
O13	C12	C11	H8	67.4°	60.0°
O13	C12	H9	H10	120.3°	120.0°
C12	C11	C10	H7	120.4°	120.0°
C12	C11	C10	H8	120.4°	120.0°
C12	C11	C10	C09	175.1°	NaN°
C12	C11	C10	H3	64.3°	60.0°
C12	C11	C10	H4	54.5°	60.0°
C12	C11	H7	H8	118.7°	119.9°
C11	C12	H9	H10	120.3°	120.0°
C11	C12	O13	H16	180.0°	180.0°
C11	C10	C09	H3	120.6°	120.1°
C11	C10	C09	H4	120.6°	120.0°
C11	C10	C09	O08	131.6°	180.0°
C11	C10	C09	H1	11.8°	60.0°
C11	C10	C09	H2	108.5°	60.0°
C11	C10	H3	H4	118.1°	120.0°
C10	C11	H7	H8	118.7°	120.0°
C10	C11	C12	H9	67.9°	60.0°
C10	C11	C12	H10	52.3°	60.1°
C10	C09	O08	H1	119.9°	120.0°
C10	C09	O08	H2	119.9°	120.0°
C10	C09	O08	C07	164.1°	180.0°
C10	C09	H1	H2	120.4°	120.0°
C09	C10	H3	H4	118.2°	119.9°
C09	C10	C11	H7	54.7°	60.0°
C09	C10	C11	H8	64.4°	60.0°
N01	C02	C03	C16	179.9°	179.4°
N01	C02	C03	C04	179.9°	179.7°
N01	C02	C16	C15	179.9°	180.0°
N01	C02	C03	H5	0.1°	0.6°
N01	C02	C16	H12	0.1°	0.7°
C02	N01	H13	H14	120.0°	180.0°
C02	C03	C04	H5	180.0°	179.2°
C02	C03	C04	C05	0.6°	0.6°
C03	C02	C16	C15	0.0°	0.6°
C02	C03	C04	H6	179.4°	179.4°
C03	C02	C16	H12	179.9°	179.9°
C03	C02	N01	H13	180.0°	179.4°
C03	C02	N01	H14	60.0°	0.6°
C04	C03	C02	C16	0.0°	0.9°
C03	C04	C05	H6	180.0°	180.0°
C03	C04	C05	C15	1.1°	0.0°
C03	C04	C05	N06	179.1°	179.7°
C09	O08	C07	O14	156.1°	0.0°
C09	O08	C07	N06	26.0°	180.0°
O08	C09	H1	H2	120.4°	120.0°
O08	C09	C10	H3	107.7°	59.9°
O08	C09	C10	H4	11.1°	60.0°
O08	C07	O14	N06	177.9°	180.0°
O08	C07	N06	C05	90.6°	174.7°
C07	O08	C09	H1	76.0°	60.0°
C07	O08	C09	H2	44.3°	60.0°
O08	C07	N06	H15	89.4°	5.3°
C02	C16	C15	H12	180.0°	179.3°
C02	C16	C15	C05	0.5°	0.1°
C16	C02	C03	H5	180.0°	179.9°
C02	C16	C15	H11	179.5°	180.0°
C16	C02	N01	H13	0.1°	0.1°
C16	C02	N01	H14	120.1°	180.0°
C04	C05	N06	C07	96.5°	146.4°
C04	C05	C15	C16	1.1°	0.2°
C04	C05	C15	N06	178.0°	179.7°
C05	C04	C03	H5	179.4°	179.8°
C04	C05	C15	H11	179.0°	179.7°
C04	C05	N06	H15	83.5°	33.6°
O14	C07	N06	C05	87.3°	5.3°
O14	C07	N06	H15	92.7°	174.7°
C07	N06	C05	C15	81.6°	33.3°
C07	N06	C05	H15	180.0°	180.0°
C16	C15	C05	H11	180.0°	179.9°
C16	C15	C05	N06	179.1°	180.0°
C15	C05	C04	H6	178.9°	180.0°
C05	C15	C16	H12	179.5°	179.4°
C15	C05	N06	H15	98.5°	146.7°
N06	C05	C04	H6	0.9°	0.3°
N06	C05	C15	H11	1.0°	0.0°
H1	C09	C10	H3	132.4°	60.1°
H1	C09	C10	H4	108.8°	180.0°
H2	C09	C10	H3	12.1°	179.9°
H2	C09	C10	H4	130.9°	60.0°
H3	C10	C11	H7	175.3°	180.0°
H3	C10	C11	H8	56.2°	60.0°
H4	C10	C11	H7	65.9°	60.0°
H4	C10	C11	H8	175.0°	180.0°
H5	C03	C04	H6	0.6°	0.2°
H7	C11	C12	H9	171.7°	180.0°
H7	C11	C12	H10	68.1°	60.0°
H8	C11	C12	H9	52.5°	60.0°
H8	C11	C12	H10	172.7°	179.9°
H9	C12	O13	H16	60.1°	60.0°
H10	C12	O13	H16	60.1°	60.0°
H11	C15	C16	H12	0.4°	0.7°

Release date:	2025-01-15
Definition date:	2024-01-12
Last modified:	2025-01-10
Release status:	REL
Processing site:	PDBC
Derived from:	8XTC